From 8e18784465b596950563da38854d5eb5a1959996 Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 10:50:46 -0400 Subject: [PATCH 01/66] =?UTF-8?q?MDEngine=200.4.0=20=E2=80=94=20initial=20?= =?UTF-8?q?import?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit macOS MD workbench: Metal trajectory viewer (orbit/pan/zoom, timeline scrubber), mdengine CLI (info/export/decimate/run), and an MCP stdio server with a detached LAMMPS job runner. Fresh public-history repo; internal development history stays in the private working repo. Co-Authored-By: Claude Opus 5 (1M context) --- .gitignore | 12 + LICENSE | 21 + Package.resolved | 23 + Package.swift | 61 + README.md | 53 + Sources/LAMMPSCore/Arv.swift | 16 + Sources/LAMMPSCore/XYZParser.swift | 63 + Sources/MDEngine/ContentView.swift | 115 + Sources/MDEngine/ContentViewModel.swift | 96 + Sources/MDEngine/ElementColors.swift | 24 + Sources/MDEngine/MDEngineApp.swift | 61 + Sources/MDEngine/MetalView.swift | 86 + Sources/MDEngine/Renderer.swift | 285 + Sources/MDEngine/Resources/lj_melt.in | 17 + Sources/MDEngine/Resources/lj_melt.xyz | 44022 ++++++++++++++++++++++ Sources/MDEngine/SettingsView.swift | 33 + Sources/MDEngineCLI/main.swift | 196 + Sources/MDEngineMCP/main.swift | 403 + Tests/AppTests/AppTests.swift | 1 + docs/manual/html/index.html | 105 + scripts/AppIcon.icns | Bin 0 -> 725785 bytes scripts/make_app.sh | 54 + scripts/make_icon.swift | 35 + 23 files changed, 45782 insertions(+) create mode 100644 .gitignore create mode 100644 LICENSE create mode 100644 Package.resolved create mode 100644 Package.swift create mode 100644 README.md create mode 100644 Sources/LAMMPSCore/Arv.swift create mode 100644 Sources/LAMMPSCore/XYZParser.swift create mode 100644 Sources/MDEngine/ContentView.swift create mode 100644 Sources/MDEngine/ContentViewModel.swift create mode 100644 Sources/MDEngine/ElementColors.swift create mode 100644 Sources/MDEngine/MDEngineApp.swift create mode 100644 Sources/MDEngine/MetalView.swift create mode 100644 Sources/MDEngine/Renderer.swift create mode 100644 Sources/MDEngine/Resources/lj_melt.in create mode 100644 Sources/MDEngine/Resources/lj_melt.xyz create mode 100644 Sources/MDEngine/SettingsView.swift create mode 100644 Sources/MDEngineCLI/main.swift create mode 100644 Sources/MDEngineMCP/main.swift create mode 100644 Tests/AppTests/AppTests.swift create mode 100644 docs/manual/html/index.html create mode 100644 scripts/AppIcon.icns create mode 100755 scripts/make_app.sh create mode 100644 scripts/make_icon.swift diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..920fa82 --- /dev/null +++ b/.gitignore @@ -0,0 +1,12 @@ +Packages +.build +xcuserdata +*.xcodeproj +DerivedData/ +.DS_Store +db.sqlite +.swiftpm +.env +.env.* +! .env.example +.vscode diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..08faae1 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2026 Gitinama Inc. + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/Package.resolved b/Package.resolved new file mode 100644 index 0000000..a8142ab --- /dev/null +++ b/Package.resolved @@ -0,0 +1,23 @@ +{ + "pins" : [ + { + "identity" : "swift-numerics", + "kind" : "remoteSourceControl", + "location" : "https://github.com/apple/swift-numerics.git", + "state" : { + "revision" : "0a5bc04095a675662cf24757cc0640aa2204253b", + "version" : "1.0.2" + } + }, + { + "identity" : "swiftplot", + "kind" : "remoteSourceControl", + "location" : "https://github.com/KarthikRIyer/swiftplot.git", + "state" : { + "revision" : "c5424eb8688217029d44e941d3a1d2ccc18c3a82", + "version" : "2.0.0" + } + } + ], + "version" : 2 +} diff --git a/Package.swift b/Package.swift new file mode 100644 index 0000000..6a805cf --- /dev/null +++ b/Package.swift @@ -0,0 +1,61 @@ +// swift-tools-version:5.9 +import PackageDescription + +let package = Package( + name: "MDEngine", + platforms: [ + .macOS(.v14), + ], + products: [ + // Products define the executables and libraries a package produces. + .library( + name: "LAMMPSCore", + targets: ["LAMMPSCore"] + ), + .executable( + name: "MDEngine", + targets: ["MDEngine"] + ), + .executable( + name: "mdengine-cli", + targets: ["MDEngineCLI"] + ), + .executable( + name: "mdengine-mcp", + targets: ["MDEngineMCP"] + ), + ], + dependencies: [ + .package(url: "https://github.com/KarthikRIyer/swiftplot.git", .upToNextMajor(from: "2.0.0")), + .package(url: "https://github.com/apple/swift-numerics.git", .upToNextMajor(from: "1.0.0")), + ], + targets: [ + .target( + name: "LAMMPSCore", + dependencies: [] + ), + .executableTarget( + name: "MDEngine", + dependencies: [ + "LAMMPSCore", + .product(name: "SwiftPlot", package: "swiftplot"), + .product(name: "Numerics", package: "swift-numerics"), + ], + resources: [ + .process("Resources") + ] + ), + .executableTarget( + name: "MDEngineCLI", + dependencies: ["LAMMPSCore"] + ), + .executableTarget( + name: "MDEngineMCP", + dependencies: ["LAMMPSCore"] + ), + .testTarget( + name: "LAMMPSAppTests", + dependencies: ["MDEngine", "LAMMPSCore"] + ), + ] +) diff --git a/README.md b/README.md new file mode 100644 index 0000000..afaa0c4 --- /dev/null +++ b/README.md @@ -0,0 +1,53 @@ +# MDEngine + +A native macOS molecular-dynamics workbench: a Metal trajectory viewer, a +command-line tool, and an MCP server that lets AI agents inspect trajectories +and run LAMMPS simulations as detached background jobs. + +> **Status: pre-release.** Not yet distributed; the app is ad-hoc signed +> (builds run on the building machine only until notarization lands). + +## Parts + +| Product | What it is | +|---|---| +| **MDEngine.app** | Metal viewer — orbit / pan / zoom camera, trajectory timeline with 20%/5% tick marks, CPK element colours, XYZ / extended-XYZ, live settings | +| **mdengine-cli** | `info` / `export` / `decimate` / `run` on trajectories and decks | +| **mdengine-mcp** | MCP stdio server — trajectory tools plus a detached LAMMPS job runner (`submit_lammps` / `job_status` / `job_log` / `list_jobs` / `cancel_job`) | + +## Build + +Requires macOS 14+ and Xcode command-line tools. LAMMPS (`brew install lammps`) +is needed only for `run` / `submit_lammps`. + +```sh +swift build -c release # all three products +./scripts/make_app.sh # assemble + install /Applications/MDEngine.app +``` + +A Lennard-Jones argon melt is bundled as the example (`lj_melt.xyz`), together +with the deck that generated it (`lj_melt.in`) — a ready test input for the +job runner. + +## MCP server + +Register with Claude Code: + +```sh +claude mcp add mdengine /path/to/.build/release/mdengine-mcp +``` + +Submitted jobs are wrapped in `caffeinate -i`, run in the deck's own directory +(relative `read_data` paths work), survive the server exiting, and record +their exit code unattended under `~/.mdengine/jobs/`. LAMMPS runs launch with +`-sf omp -pk omp N` so the OPENMP package is actually engaged. + +## Security note + +Running a LAMMPS input executes whatever the deck says — LAMMPS decks can +invoke shell commands (the `shell` command). Treat decks from others like +scripts: read them before running them. + +## License + +MIT © Gitinama Inc. diff --git a/Sources/LAMMPSCore/Arv.swift b/Sources/LAMMPSCore/Arv.swift new file mode 100644 index 0000000..c2de40f --- /dev/null +++ b/Sources/LAMMPSCore/Arv.swift @@ -0,0 +1,16 @@ +import Foundation + +public struct Arv: Identifiable { + public let id = UUID() + public let element: String + public let x: Double + public let y: Double + public let z: Double + + public init(element: String, x: Double, y: Double, z: Double) { + self.element = element + self.x = x + self.y = y + self.z = z + } +} diff --git a/Sources/LAMMPSCore/XYZParser.swift b/Sources/LAMMPSCore/XYZParser.swift new file mode 100644 index 0000000..af73a10 --- /dev/null +++ b/Sources/LAMMPSCore/XYZParser.swift @@ -0,0 +1,63 @@ +// +// XYZParser.swift +// LAMMPSCore +// +// Parses (multi-frame) XYZ / extended-XYZ trajectories into [Arv]. +// + +import Foundation + +public enum XYZParser { + /// Parse a possibly multi-frame XYZ trajectory and return the atoms of the + /// LAST complete frame (the final state of the run). + /// + /// Format per frame: + /// line 1: atom count (integer) + /// line 2: comment (ignored — may be an extended-XYZ `Lattice=...` header) + /// next N lines: ` [extra columns ignored]` + public static func parseLastFrame(_ text: String) -> [Arv] { + let frames = parseFrames(text) + return frames.last ?? [] + } + + /// Parse and return the first complete frame. + public static func parseFirstFrame(_ text: String) -> [Arv] { + return parseFrames(text, stopAfterFirst: true).first ?? [] + } + + /// Parse every complete frame in the trajectory. + public static func parseFrames(_ text: String, stopAfterFirst: Bool = false) -> [[Arv]] { + let lines = text.split(separator: "\n", omittingEmptySubsequences: false) + var frames: [[Arv]] = [] + var i = 0 + + while i < lines.count { + // Locate the next atom-count line (an integer on its own). + let countToken = lines[i].trimmingCharacters(in: .whitespaces) + guard let count = Int(countToken), count > 0 else { + i += 1 + continue + } + + let atomsStart = i + 2 // skip count line + comment line + guard atomsStart + count <= lines.count else { break } // truncated frame + + var frame: [Arv] = [] + frame.reserveCapacity(count) + for j in atomsStart..<(atomsStart + count) { + let parts = lines[j].split(whereSeparator: { $0 == " " || $0 == "\t" }) + guard parts.count >= 4, + let x = Double(parts[1]), + let y = Double(parts[2]), + let z = Double(parts[3]) else { continue } + frame.append(Arv(element: String(parts[0]), x: x, y: y, z: z)) + } + + frames.append(frame) + if stopAfterFirst { break } + i = atomsStart + count + } + + return frames + } +} diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift new file mode 100644 index 0000000..1e88435 --- /dev/null +++ b/Sources/MDEngine/ContentView.swift @@ -0,0 +1,115 @@ +import SwiftUI +import LAMMPSCore + +struct ContentView: View { + @ObservedObject var model: ContentViewModel + + var body: some View { + VStack(spacing: 0) { + MetalView(frames: model.frames, + frameIndex: model.frameIndex, + generation: model.generation) + .frame(minWidth: 600, minHeight: 600) + + if model.frames.count > 1 { + TrajectoryScrubber(frameCount: model.frames.count, + index: $model.frameIndex) + .padding(.horizontal, 12) + .padding(.top, 8) + } + + summaryBar + } + .onAppear { + model.runSimulationAndDisplayResults() + } + } + + private var summaryBar: some View { + let total = model.atoms.count + var histogram: [String: Int] = [:] + for a in model.atoms { histogram[a.element, default: 0] += 1 } + let top: [(String, Int)] = histogram.sorted { + ($0.value, $1.key) > ($1.value, $0.key) // by count desc, name asc + }.prefix(3).map { ($0.key, $0.value) } + return HStack(spacing: 16) { + Text("\(total) atoms").bold() + ForEach(top.indices, id: \.self) { i in + Label("\(top[i].1) \(top[i].0)", systemImage: "circle.fill") + .foregroundColor(ElementColors.color(for: top[i].0)) + } + Spacer() + Text(total == 0 + ? "Loading trajectory…" + : "\(model.sourceName) · drag orbit · double-click-hold pan · scroll zoom") + .foregroundColor(.secondary) + .lineLimit(1) + } + .font(.callout) + .padding(.horizontal, 12) + .padding(.vertical, 8) + } +} + +/// Bottom timeline: drag to scrub through trajectory frames. +/// Major tick every 20% of the trajectory, minor tick every 5%. +struct TrajectoryScrubber: View { + let frameCount: Int + @Binding var index: Int + + private let thumbSize: CGFloat = 14 + + var body: some View { + HStack(spacing: 12) { + Text("frame \(index + 1)/\(frameCount)") + .font(.caption.monospacedDigit()) + .foregroundColor(.secondary) + .frame(width: 96, alignment: .leading) + + GeometryReader { geo in + let usable = max(1, geo.size.width - thumbSize) + let midY = geo.size.height / 2 + let fraction = frameCount > 1 ? CGFloat(index) / CGFloat(frameCount - 1) : 0 + + ZStack(alignment: .topLeading) { + // Track + Capsule() + .fill(Color.secondary.opacity(0.22)) + .frame(width: usable, height: 4) + .position(x: thumbSize / 2 + usable / 2, y: midY) + // Progress fill up to the thumb + Capsule() + .fill(Color.accentColor.opacity(0.55)) + .frame(width: max(2, usable * fraction), height: 4) + .position(x: thumbSize / 2 + usable * fraction / 2, y: midY) + // Ticks: 5% minor, 20% major + ForEach(0...20, id: \.self) { t in + let major = t % 4 == 0 + Rectangle() + .fill(Color.secondary.opacity(major ? 0.75 : 0.4)) + .frame(width: major ? 2 : 1, height: major ? 14 : 7) + .position(x: thumbSize / 2 + usable * CGFloat(t) / 20, y: midY) + } + // Thumb + Circle() + .fill(Color.accentColor) + .overlay(Circle().stroke(Color.primary.opacity(0.25), lineWidth: 0.5)) + .frame(width: thumbSize, height: thumbSize) + .position(x: thumbSize / 2 + usable * fraction, y: midY) + } + .contentShape(Rectangle()) + .gesture( + DragGesture(minimumDistance: 0) + .onChanged { g in + let f = min(max((g.location.x - thumbSize / 2) / usable, 0), 1) + index = Int((f * CGFloat(frameCount - 1)).rounded()) + } + ) + } + .frame(height: 24) + .accessibilityElement() + .accessibilityLabel("Trajectory timeline") + .accessibilityValue("frame \(index + 1) of \(frameCount)") + } + } +} diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift new file mode 100644 index 0000000..236091a --- /dev/null +++ b/Sources/MDEngine/ContentViewModel.swift @@ -0,0 +1,96 @@ +import Foundation +import AppKit +import LAMMPSCore + +final class ContentViewModel: ObservableObject { + @Published var frames: [[Arv]] = [] + @Published var frameIndex: Int = 0 + @Published var generation: Int = 0 // bumped per file load, drives GPU re-upload + @Published var sourceName: String = "" + + /// The frame currently on screen. + var atoms: [Arv] { frames.indices.contains(frameIndex) ? frames[frameIndex] : [] } + + /// Load the bundled example trajectory (a Lennard-Jones argon melt, + /// `lj_melt.xyz`, generated by the also-bundled `lj_melt.in` deck). + func runSimulationAndDisplayResults() { + guard frames.isEmpty else { return } // don't clobber a user-loaded file + guard let text = loadTrajectoryText() else { + print("ContentViewModel: no bundled trajectory resource found") + return + } + show(XYZParser.parseFrames(text), name: "LJ argon melt (bundled example)") + } + + private func show(_ parsed: [[Arv]], name: String) { + frames = parsed + frameIndex = max(0, parsed.count - 1) // open at the final state + generation += 1 + sourceName = name + } + + // MARK: - File menu + + /// File ▸ Load File…: open any XYZ / extended-XYZ trajectory from disk. + func loadFilePanel() { + let panel = NSOpenPanel() + panel.message = "Choose an XYZ / extended-XYZ trajectory or dump file" + panel.canChooseDirectories = false + panel.allowsMultipleSelection = false + guard panel.runModal() == .OK, let url = panel.url else { return } + load(url: url) + } + + func load(url: URL) { + guard let text = try? String(contentsOf: url, encoding: .utf8) else { + Self.alert("Could not read \(url.lastPathComponent)", + info: "The file could not be opened as text.") + return + } + let parsed = XYZParser.parseFrames(text) + guard !parsed.isEmpty else { + Self.alert("No atoms found in \(url.lastPathComponent)", + info: "MDEngine reads XYZ / extended-XYZ frames: a line with the atom " + + "count, a comment line, then one `element x y z` row per atom. " + + "Trajectories open at their final frame — scrub with the timeline.") + return + } + show(parsed, name: url.lastPathComponent) + } + + /// File ▸ Export File…: write the displayed frame back out as XYZ. + func exportFilePanel() { + guard !atoms.isEmpty else { return } + let panel = NSSavePanel() + panel.message = "Export the displayed frame as XYZ" + panel.nameFieldStringValue = "frame.xyz" + guard panel.runModal() == .OK, let url = panel.url else { return } + + var text = "\(atoms.count)\nExported from MDEngine — \(sourceName)\n" + for a in atoms { + text += "\(a.element) \(a.x) \(a.y) \(a.z)\n" + } + do { + try text.write(to: url, atomically: true, encoding: .utf8) + } catch { + Self.alert("Export failed", info: error.localizedDescription) + } + } + + // MARK: - Helpers + + private func loadTrajectoryText() -> String? { + if let url = Bundle.module.url(forResource: "lj_melt", withExtension: "xyz"), + let text = try? String(contentsOf: url) { + return text + } + return nil + } + + private static func alert(_ message: String, info: String) { + let a = NSAlert() + a.messageText = message + a.informativeText = info + a.runModal() + } +} diff --git a/Sources/MDEngine/ElementColors.swift b/Sources/MDEngine/ElementColors.swift new file mode 100644 index 0000000..8a2d1aa --- /dev/null +++ b/Sources/MDEngine/ElementColors.swift @@ -0,0 +1,24 @@ +import SwiftUI + +/// CPK-style element colours shared by the Metal renderer and the SwiftUI chrome. +enum ElementColors { + static func rgb(for element: String) -> SIMD3 { + switch element { + case "H": return SIMD3(0.95, 0.95, 0.95) + case "C": return SIMD3(0.56, 0.56, 0.56) + case "N": return SIMD3(0.30, 0.42, 0.93) + case "O": return SIMD3(1.00, 0.20, 0.18) + case "Al": return SIMD3(0.75, 0.76, 0.80) + case "Si": return SIMD3(0.94, 0.78, 0.63) + case "Ar": return SIMD3(0.50, 0.82, 0.89) + case "Fe": return SIMD3(0.88, 0.40, 0.20) + case "Cu": return SIMD3(0.78, 0.50, 0.20) + default: return SIMD3(0.90, 0.90, 0.90) + } + } + + static func color(for element: String) -> Color { + let c = rgb(for: element) + return Color(red: Double(c.x), green: Double(c.y), blue: Double(c.z)) + } +} diff --git a/Sources/MDEngine/MDEngineApp.swift b/Sources/MDEngine/MDEngineApp.swift new file mode 100644 index 0000000..c595248 --- /dev/null +++ b/Sources/MDEngine/MDEngineApp.swift @@ -0,0 +1,61 @@ +import SwiftUI +import AppKit + +@main +struct MDEngineApp: App { + @StateObject private var model = ContentViewModel() + + init() { + // Bare SwiftPM executables launch as background processes; promote to a + // regular app so the window appears in front with a Dock presence. + NSApplication.shared.setActivationPolicy(.regular) + DispatchQueue.main.async { + NSApplication.shared.activate(ignoringOtherApps: true) + } + } + + var body: some Scene { + WindowGroup { + ContentView(model: model) + } + .commands { + AppCommands(model: model) + } + + Settings { + SettingsView() + } + } +} + +/// Menu bar: MDEngine · File (Load/Export) · Edit (Application Settings…) · Help (User Manual). +struct AppCommands: Commands { + @ObservedObject var model: ContentViewModel + + var body: some Commands { + CommandGroup(replacing: .newItem) { + Button("Load File…") { model.loadFilePanel() } + .keyboardShortcut("o") + Button("Export File…") { model.exportFilePanel() } + .keyboardShortcut("e") + .disabled(model.atoms.isEmpty) + } + CommandGroup(after: .pasteboard) { + Divider() + SettingsLink { Text("Application Settings…") } + .keyboardShortcut(",") + } + CommandGroup(replacing: .help) { + Button("MDEngine User Manual") { + let bundled = Bundle.main.resourceURL? + .appendingPathComponent("doc/manual/html/index.html") + let fallback = URL(fileURLWithPath: + "/Applications/MDEngine/Contents/Resources/doc/manual/html/index.html") + let manual = bundled.flatMap { + FileManager.default.fileExists(atPath: $0.path) ? $0 : nil + } ?? fallback + NSWorkspace.shared.open(manual) + } + } + } +} diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift new file mode 100644 index 0000000..4ce43c8 --- /dev/null +++ b/Sources/MDEngine/MetalView.swift @@ -0,0 +1,86 @@ +import SwiftUI +import MetalKit +import LAMMPSCore + +/// MTKView subclass that feeds mouse/trackpad input to the renderer: +/// drag to orbit, double-click-and-hold drag to pan (OVITO-style), +/// scroll or pinch to zoom, plain double-click to reset the camera. +final class InteractiveMTKView: MTKView { + weak var renderer: Renderer? + + private var isPanning = false + private var draggedSinceDown = false + + override var acceptsFirstResponder: Bool { true } + + override func mouseDown(with event: NSEvent) { + isPanning = event.clickCount >= 2 + draggedSinceDown = false + } + + override func mouseDragged(with event: NSEvent) { + draggedSinceDown = true + let dx = Float(event.deltaX) + let dy = Float(event.deltaY) + if isPanning { + renderer?.pan(dx: dx, dy: dy) + } else { + renderer?.orbit(dx: dx, dy: dy) + } + } + + override func mouseUp(with event: NSEvent) { + // A double-click that never dragged is still the camera reset. + if isPanning && !draggedSinceDown { + renderer?.resetCamera() + } + isPanning = false + } + + override func scrollWheel(with event: NSEvent) { + let dy = Float(event.scrollingDeltaY) + let step: Float = event.hasPreciseScrollingDeltas ? 0.004 : 0.06 + renderer?.zoom(byFactor: exp(dy * step)) + } + + override func magnify(with event: NSEvent) { + renderer?.zoom(byFactor: 1 + Float(event.magnification)) + } +} + +struct MetalView: NSViewRepresentable { + let frames: [[Arv]] + let frameIndex: Int + let generation: Int // bumped by the model on every file load + + func makeNSView(context: Context) -> MTKView { + let device = MTLCreateSystemDefaultDevice()! + let view = InteractiveMTKView(frame: .zero, device: device) + + let renderer = Renderer(view: view) + view.delegate = renderer + view.renderer = renderer + + context.coordinator.renderer = renderer + return view + } + + func updateNSView(_ nsView: MTKView, context: Context) { + // Re-upload the trajectory only when a new file was loaded; scrubbing + // just switches frames. + if context.coordinator.generation != generation { + context.coordinator.renderer?.setTrajectory(frames) + context.coordinator.generation = generation + } + context.coordinator.renderer?.showFrame(frameIndex) + } + + func makeCoordinator() -> Coordinator { + Coordinator() + } + + class Coordinator { + var renderer: Renderer? + var generation = -1 + } +} diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift new file mode 100644 index 0000000..4767cf0 --- /dev/null +++ b/Sources/MDEngine/Renderer.swift @@ -0,0 +1,285 @@ +import Metal +import MetalKit +import simd +import LAMMPSCore + +final class Renderer: NSObject, MTKViewDelegate { + private let device: MTLDevice + private let commandQueue: MTLCommandQueue + private let pipelineState: MTLRenderPipelineState + private let depthState: MTLDepthStencilState + // Trajectory: per-frame GPU atom arrays share one normalization (union + // bounding box) so the camera scale is stable while scrubbing. + private var frames: [[GPUAtom]] = [] + private var frameBuffers: [Int: MTLBuffer] = [:] + private var cacheBuffers = true + private var currentFrame = 0 + private var atomBuffer: MTLBuffer? + private var atomCount: Int = 0 + + // Orbit camera around the (already centred/normalised) structure. + private var yaw: Float = 0 + private var pitch: Float = 0 + private var distance: Float = Renderer.homeDistance + private var pan = SIMD2(0, 0) + private static let homeDistance: Float = 2.8 + + /// One vertex per atom: normalized model-space position + RGB colour. + private struct GPUAtom { + var position: SIMD3 + var color: SIMD3 + } + + /// Must match the `Uniforms` struct in the shader source below. + private struct Uniforms { + var mvp: simd_float4x4 + var pointSize: Float + } + + init(view: MTKView) { + self.device = view.device! + self.commandQueue = device.makeCommandQueue()! + + view.colorPixelFormat = .bgra8Unorm + view.depthStencilPixelFormat = .depth32Float + view.clearColor = MTLClearColorMake(0.05, 0.05, 0.08, 1.0) + view.clearDepth = 1.0 + + // Compile the shader from source at runtime so we don't depend on how + // SwiftPM bundles .metal files (Resources vs. compiled metallib). + let library = try! device.makeLibrary(source: Renderer.shaderSource, options: nil) + let vertex = library.makeFunction(name: "vertex_main")! + let fragment = library.makeFunction(name: "fragment_main")! + + let descriptor = MTLRenderPipelineDescriptor() + descriptor.vertexFunction = vertex + descriptor.fragmentFunction = fragment + descriptor.colorAttachments[0].pixelFormat = view.colorPixelFormat + descriptor.depthAttachmentPixelFormat = view.depthStencilPixelFormat + self.pipelineState = try! device.makeRenderPipelineState(descriptor: descriptor) + + let depthDescriptor = MTLDepthStencilDescriptor() + depthDescriptor.depthCompareFunction = .less + depthDescriptor.isDepthWriteEnabled = true + self.depthState = device.makeDepthStencilState(descriptor: depthDescriptor)! + + super.init() + } + + /// Load a whole trajectory: map raw Ångström coordinates into a unit-ish + /// model space ([-0.9, 0.9] on the longest axis of the UNION bounding box, + /// so every frame shares one scale) and assign per-element colours. + func setTrajectory(_ trajectory: [[Arv]]) { + frameBuffers.removeAll() + atomBuffer = nil + atomCount = 0 + guard !trajectory.isEmpty, trajectory.contains(where: { !$0.isEmpty }) else { + frames = [] + return + } + + var minP = SIMD3(repeating: .greatestFiniteMagnitude) + var maxP = SIMD3(repeating: -.greatestFiniteMagnitude) + var totalAtoms = 0 + for frame in trajectory { + totalAtoms += frame.count + for a in frame { + let p = SIMD3(Float(a.x), Float(a.y), Float(a.z)) + minP = min(minP, p) + maxP = max(maxP, p) + } + } + let center = (minP + maxP) * 0.5 + let extent = maxP - minP + let maxExtent = max(extent.x, max(extent.y, extent.z)) + // Uniform scale preserves aspect ratio; 1.8 leaves a small margin. + let scale: Float = maxExtent > 0 ? 1.8 / maxExtent : 1.0 + + frames = trajectory.map { frame in + frame.map { a in + let p = SIMD3(Float(a.x), Float(a.y), Float(a.z)) + return GPUAtom(position: (p - center) * scale, + color: ElementColors.rgb(for: a.element)) + } + } + // Cache per-frame buffers only while the whole trajectory fits well + // under GPU memory; otherwise rebuild the buffer on each frame change. + cacheBuffers = totalAtoms * MemoryLayout.stride < 512 << 20 + currentFrame = min(currentFrame, frames.count - 1) + showFrame(currentFrame) + } + + func showFrame(_ index: Int) { + guard !frames.isEmpty else { return } + let i = max(0, min(frames.count - 1, index)) + currentFrame = i + if let cached = frameBuffers[i] { + atomBuffer = cached + atomCount = frames[i].count + return + } + let gpuAtoms = frames[i] + atomCount = gpuAtoms.count + atomBuffer = gpuAtoms.isEmpty ? nil + : device.makeBuffer(bytes: gpuAtoms, + length: MemoryLayout.stride * gpuAtoms.count, + options: []) + if cacheBuffers, let buffer = atomBuffer { frameBuffers[i] = buffer } + } + + // MARK: - Camera controls + + /// Rotate around the structure. Deltas are mouse-drag distances in points. + func orbit(dx: Float, dy: Float) { + let s = Renderer.pref("orbitSensitivity", default: 8) * 0.001 + yaw += dx * s + pitch += dy * s + let limit = Float.pi / 2 - 0.02 // stop just short of the poles + pitch = max(-limit, min(limit, pitch)) + } + + /// factor > 1 moves the camera closer, < 1 pulls it back. + func zoom(byFactor factor: Float) { + let f = max(0.2, factor) + distance = max(1.1, min(12, distance / f)) + } + + /// Translate the view target; deltas are mouse-drag distances in points. + /// Scaled by camera distance so the structure tracks the cursor at any zoom. + func pan(dx: Float, dy: Float) { + let s = 0.0011 * distance + pan.x += dx * s + pan.y -= dy * s + pan = clamp(pan, min: SIMD2(repeating: -4), max: SIMD2(repeating: 4)) + } + + func resetCamera() { + yaw = 0 + pitch = 0 + pan = SIMD2(0, 0) + distance = Renderer.homeDistance + } + + /// Settings written by SettingsView via @AppStorage; defaults must match. + private static func pref(_ key: String, default def: Double) -> Float { + Float(UserDefaults.standard.object(forKey: key) as? Double ?? def) + } + + // MARK: - MTKViewDelegate + + func mtkView(_ view: MTKView, drawableSizeWillChange size: CGSize) {} + + func draw(in view: MTKView) { + guard atomCount > 0, + let atomBuffer = atomBuffer, + let drawable = view.currentDrawable, + let descriptor = view.currentRenderPassDescriptor, + let commandBuffer = commandQueue.makeCommandBuffer(), + let encoder = commandBuffer.makeRenderCommandEncoder(descriptor: descriptor) else { return } + + let size = view.drawableSize + let aspect = size.height > 0 ? Float(size.width / size.height) : 1 + let projection = Renderer.perspective(fovY: .pi / 4, aspect: aspect, near: 0.05, far: 100) + let viewMatrix = Renderer.translation(pan.x, pan.y, -distance) + * Renderer.rotationX(pitch) + * Renderer.rotationY(yaw) + // Base size is divided by clip-space w in the shader, so atoms grow as + // the camera closes in and nearer atoms render larger than far ones. + var uniforms = Uniforms(mvp: projection * viewMatrix, + pointSize: Renderer.pref("atomPointSize", default: 14)) + + let bg = Double(Renderer.pref("backgroundBrightness", default: 0.05)) + view.clearColor = MTLClearColorMake(bg, bg, bg + 0.03, 1.0) + + encoder.setRenderPipelineState(pipelineState) + encoder.setDepthStencilState(depthState) + encoder.setVertexBuffer(atomBuffer, offset: 0, index: 0) + encoder.setVertexBytes(&uniforms, length: MemoryLayout.stride, index: 1) + encoder.drawPrimitives(type: .point, vertexStart: 0, vertexCount: atomCount) + encoder.endEncoding() + commandBuffer.present(drawable) + commandBuffer.commit() + } + + // MARK: - Matrices (column-major, right-handed, Metal [0,1] depth) + + private static func perspective(fovY: Float, aspect: Float, near: Float, far: Float) -> simd_float4x4 { + let y = 1 / tan(fovY * 0.5) + let x = y / aspect + let z = far / (near - far) + return simd_float4x4(columns: ( + SIMD4(x, 0, 0, 0), + SIMD4(0, y, 0, 0), + SIMD4(0, 0, z, -1), + SIMD4(0, 0, z * near, 0) + )) + } + + private static func rotationY(_ angle: Float) -> simd_float4x4 { + let c = cos(angle), s = sin(angle) + return simd_float4x4(columns: ( + SIMD4(c, 0, -s, 0), + SIMD4(0, 1, 0, 0), + SIMD4(s, 0, c, 0), + SIMD4(0, 0, 0, 1) + )) + } + + private static func rotationX(_ angle: Float) -> simd_float4x4 { + let c = cos(angle), s = sin(angle) + return simd_float4x4(columns: ( + SIMD4(1, 0, 0, 0), + SIMD4(0, c, s, 0), + SIMD4(0, -s, c, 0), + SIMD4(0, 0, 0, 1) + )) + } + + private static func translation(_ x: Float, _ y: Float, _ z: Float) -> simd_float4x4 { + var m = matrix_identity_float4x4 + m.columns.3 = SIMD4(x, y, z, 1) + return m + } + + private static let shaderSource = """ + #include + using namespace metal; + + struct Atom { + float3 position; + float3 color; + }; + + struct Uniforms { + float4x4 mvp; + float pointSize; + }; + + struct VSOut { + float4 position [[position]]; + float point_size [[point_size]]; + float3 color; + }; + + vertex VSOut vertex_main(const device Atom* atoms [[buffer(0)]], + constant Uniforms& u [[buffer(1)]], + uint id [[vertex_id]]) { + VSOut out; + out.position = u.mvp * float4(atoms[id].position, 1.0); + // Perspective-scaled point size: nearer atoms draw larger. + out.point_size = clamp(u.pointSize / max(out.position.w, 0.1), 1.5, 48.0); + out.color = atoms[id].color; + return out; + } + + fragment float4 fragment_main(VSOut in [[stage_in]], + float2 pc [[point_coord]]) { + // Round the point sprite and shade it toward the rim for a sphere cue. + float2 d = pc - 0.5; + float r2 = dot(d, d); + if (r2 > 0.25) discard_fragment(); + float shade = 1.0 - r2 * 2.2; + return float4(in.color * shade, 1.0); + } + """ +} diff --git a/Sources/MDEngine/Resources/lj_melt.in b/Sources/MDEngine/Resources/lj_melt.in new file mode 100644 index 0000000..f7a4cad --- /dev/null +++ b/Sources/MDEngine/Resources/lj_melt.in @@ -0,0 +1,17 @@ +# Generic bundled example: Lennard-Jones argon melt (no research content) +units lj +atom_style atomic +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 +velocity all create 3.0 87287 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +neighbor 0.3 bin +fix 1 all nve +thermo 500 +dump d all xyz 200 lj_melt.xyz +dump_modify d element Ar +run 2000 diff --git a/Sources/MDEngine/Resources/lj_melt.xyz b/Sources/MDEngine/Resources/lj_melt.xyz new file mode 100644 index 0000000..f982897 --- /dev/null +++ b/Sources/MDEngine/Resources/lj_melt.xyz @@ -0,0 +1,44022 @@ +4000 + Atoms. 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7.28417 12.773 13.5254 +Ar 10.7662 10.6085 13.213 +Ar 12.8205 12.8473 14.9879 +Ar 10.2503 10.8646 14.9309 +Ar 6.17435 11.499 14.7413 +Ar 11.3939 12.9638 14.311 +Ar 13.1436 14.4977 15.9401 +Ar 12.1504 12.4293 15.9963 +Ar 11.5687 11.7918 13.7138 +Ar 11.9869 11.2217 14.4112 +Ar 14.7969 14.3145 15.9662 +Ar 13.9313 13.5174 15.6413 +Ar 13.7562 11.9404 1.89224 +Ar 14.4116 14.9749 0.0830571 +Ar 16.0059 12.4119 15.1452 +Ar 0.342766 10.9036 15.6194 +Ar 1.29368 12.2523 0.830847 +Ar 14.9038 15.2073 12.0689 +Ar 2.11956 13.1508 15.3139 +Ar 0.885308 13.879 16.3874 +Ar 0.494689 14.9193 14.8506 +Ar 16.031 13.0505 13.5204 +Ar 16.4842 14.0319 13.7388 +Ar 1.77319 14.2154 0.0400591 +Ar 1.63695 15.2208 14.9608 +Ar 2.69312 12.2923 15.7325 +Ar 2.15159 12.3475 0.488894 +Ar 3.17531 12.6311 0.109938 +Ar 3.31441 14.9212 1.5288 +Ar 4.66453 10.301 14.6316 +Ar 3.24006 14.2334 16.5819 +Ar 4.54048 11.8161 15.1351 +Ar 7.18845 13.2862 15.1857 +Ar 5.80233 13.3122 1.06262 +Ar 5.89605 13.9479 13.9622 +Ar 4.36223 12.7002 0.694376 +Ar 6.47049 13.7062 0.270071 +Ar 10.0723 14.4447 16.4076 +Ar 7.55708 16.7654 12.1199 +Ar 9.70995 15.6073 14.5044 +Ar 6.60157 13.2078 14.229 +Ar 9.98029 9.97454 16.0141 +Ar 11.4719 16.4548 15.2951 +Ar 8.429 13.7452 15.9809 +Ar 8.95225 16.0877 15.4882 +Ar 9.32942 14.8673 13.6748 +Ar 10.6139 12.1917 13.5657 +Ar 14.037 14.4213 14.932 +Ar 12.3511 15.2413 16.4394 +Ar 15.1884 13.2754 15.749 +Ar 15.1704 14.0197 14.9092 +Ar 16.1966 12.647 0.418535 +Ar 15.3293 15.2888 15.4853 +Ar 16.1055 14.6488 14.673 +Ar 15.7779 14.4322 12.5913 +Ar 15.8926 14.1122 15.752 +Ar 16.5409 14.9296 15.6301 +Ar 16.1986 15.2058 11.8916 +Ar 1.62175 14.1419 14.754 +Ar 16.3164 1.15525 13.8445 +Ar 1.39825 15.073 14.0008 +Ar 0.240443 15.0908 12.7151 +Ar 2.38514 16.0238 14.3546 +Ar 3.41731 15.0533 15.7897 +Ar 0.96482 14.2667 13.2528 +Ar 2.57725 13.7605 14.6209 +Ar 4.03275 13.6525 14.4334 +Ar 5.54869 14.5602 0.47758 +Ar 4.20934 15.6973 16.0586 +Ar 6.05489 13.5482 16.1673 +Ar 5.40827 14.8565 13.7785 +Ar 5.82749 14.3477 15.5465 +Ar 2.79403 0.261169 16.0217 +Ar 8.84748 14.2266 15.2131 +Ar 6.77278 15.077 13.7313 +Ar 8.9922 14.6489 16.4123 +Ar 8.00052 0.13227 15.8728 +Ar 7.96848 16.4844 14.9211 +Ar 8.41495 15.5705 13.2154 +Ar 8.67426 13.9183 0.285568 +Ar 7.64461 1.15254 13.3053 +Ar 7.78289 13.7092 13.699 +Ar 11.9809 0.292638 0.160843 +Ar 11.8103 15.4719 15.6318 +Ar 9.82672 16.2278 16.3576 +Ar 14.3615 15.2636 15.5739 +Ar 13.1179 0.425725 16.4923 +Ar 15.1685 16.6227 15.5124 +Ar 12.1408 1.47021 16.0402 +Ar 13.4295 14.7819 14.2522 +Ar 14.9607 0.889127 13.8403 +Ar 13.8492 16.283 16.5253 +Ar 0.597344 14.8755 16.2003 +Ar 15.9005 15.3958 12.8605 +Ar 0.438023 16.2646 14.173 +Ar 16.7946 0.829375 14.7545 +Ar 15.9365 15.9803 15.8324 diff --git a/Sources/MDEngine/SettingsView.swift b/Sources/MDEngine/SettingsView.swift new file mode 100644 index 0000000..0dca5a9 --- /dev/null +++ b/Sources/MDEngine/SettingsView.swift @@ -0,0 +1,33 @@ +import SwiftUI + +/// Edit ▸ Application Settings… Values persist in UserDefaults; the renderer +/// reads them every frame, so changes apply live. +struct SettingsView: View { + @AppStorage("atomPointSize") private var atomPointSize = 14.0 + @AppStorage("orbitSensitivity") private var orbitSensitivity = 8.0 + @AppStorage("backgroundBrightness") private var backgroundBrightness = 0.05 + + var body: some View { + Form { + Slider(value: $atomPointSize, in: 4...32) { + Text("Atom size") + } + Slider(value: $orbitSensitivity, in: 2...20) { + Text("Orbit speed") + } + Slider(value: $backgroundBrightness, in: 0...0.35) { + Text("Background") + } + HStack { + Spacer() + Button("Restore Defaults") { + atomPointSize = 14 + orbitSensitivity = 8 + backgroundBrightness = 0.05 + } + } + } + .padding(20) + .frame(width: 380) + } +} diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift new file mode 100644 index 0000000..e7efde8 --- /dev/null +++ b/Sources/MDEngineCLI/main.swift @@ -0,0 +1,196 @@ +// +// mdengine — command-line companion to MDEngine.app. +// Inspect, decimate, and export XYZ trajectories; run LAMMPS with the +// OpenMP acceleration flags set correctly for this machine. +// + +import Foundation +import LAMMPSCore + +let usage = """ +mdengine — MD trajectory tool (CLI companion to MDEngine.app) + +USAGE + mdengine info frames, atoms, elements, bounding box + mdengine export [-o out.xyz] [--frame last|first|N] + write one frame as plain XYZ + mdengine decimate --every N [-o out.xyz] + keep every Nth frame (last always kept) + mdengine run [--threads N] [--lmp PATH] [--log FILE] + run LAMMPS with -sf omp -pk omp N + mdengine gui open MDEngine.app + +NOTES + Trajectories are XYZ / extended-XYZ (count line, comment line, element x y z). + `run` finds LAMMPS via $MDENGINE_LMP, then lmp_mpi / lmp_serial / lmp on PATH. + Default --threads = number of performance cores. +""" + +func fail(_ msg: String) -> Never { + FileHandle.standardError.write(Data((msg + "\n").utf8)) + exit(1) +} + +func readTrajectory(_ path: String) -> String { + guard let text = try? String(contentsOfFile: path, encoding: .utf8) else { + fail("cannot read \(path)") + } + return text +} + +func xyzText(_ frames: [[Arv]], comment: String) -> String { + var out = "" + for frame in frames { + out += "\(frame.count)\n\(comment)\n" + for a in frame { out += "\(a.element) \(a.x) \(a.y) \(a.z)\n" } + } + return out +} + +/// Value of `--flag v` in args, removing both tokens. +func takeOption(_ flag: String, _ args: inout [String]) -> String? { + guard let i = args.firstIndex(of: flag), i + 1 < args.count else { return nil } + let v = args[i + 1] + args.removeSubrange(i...(i + 1)) + return v +} + +func performanceCores() -> Int { + var n: Int32 = 0 + var len = MemoryLayout.size + if sysctlbyname("hw.perflevel0.physicalcpu", &n, &len, nil, 0) == 0, n > 0 { + return Int(n) + } + return max(1, ProcessInfo.processInfo.processorCount / 2) +} + +func findLAMMPS() -> String? { + if let env = ProcessInfo.processInfo.environment["MDENGINE_LMP"], + FileManager.default.isExecutableFile(atPath: env) { + return env + } + let path = ProcessInfo.processInfo.environment["PATH"] ?? "" + for name in ["lmp_mpi", "lmp_serial", "lmp"] { + for dir in path.split(separator: ":") { + let candidate = "\(dir)/\(name)" + if FileManager.default.isExecutableFile(atPath: candidate) { return candidate } + } + } + return nil +} + +var args = Array(CommandLine.arguments.dropFirst()) +guard let command = args.first else { + print(usage) + exit(0) +} +args.removeFirst() + +switch command { + +case "info": + guard let path = args.first else { fail("usage: mdengine info ") } + let frames = XYZParser.parseFrames(readTrajectory(path)) + guard !frames.isEmpty else { fail("no complete XYZ frames found in \(path)") } + print("file: \(path)") + print("frames: \(frames.count)") + let counts = frames.map(\.count) + if Set(counts).count == 1 { + print("atoms: \(counts[0]) per frame") + } else { + print("atoms: varies \(counts.min()!)–\(counts.max()!) (first \(counts.first!), last \(counts.last!))") + } + let last = frames.last! + var histogram: [String: Int] = [:] + for a in last { histogram[a.element, default: 0] += 1 } + let elements = histogram.sorted { $0.value > $1.value } + .map { "\($0.key) \($0.value)" }.joined(separator: ", ") + print("last frame elements: \(elements)") + let xs = last.map(\.x), ys = last.map(\.y), zs = last.map(\.z) + func span(_ v: [Double]) -> String { + String(format: "%.2f…%.2f", v.min()!, v.max()!) + } + print("bbox (Å): x \(span(xs)) | y \(span(ys)) | z \(span(zs))") + +case "export": + guard let path = args.first else { fail("usage: mdengine export [-o out] [--frame N]") } + args.removeFirst() + let out = takeOption("-o", &args) ?? "frame.xyz" + let which = takeOption("--frame", &args) ?? "last" + let frames = XYZParser.parseFrames(readTrajectory(path)) + guard !frames.isEmpty else { fail("no complete XYZ frames found in \(path)") } + let frame: [Arv] + switch which { + case "last": frame = frames.last! + case "first": frame = frames.first! + default: + guard let n = Int(which), frames.indices.contains(n) else { + fail("--frame must be 'first', 'last', or 0…\(frames.count - 1)") + } + frame = frames[n] + } + do { + try xyzText([frame], comment: "Exported from mdengine — \(path) frame \(which)") + .write(toFile: out, atomically: true, encoding: .utf8) + print("wrote \(frame.count) atoms → \(out)") + } catch { fail("write failed: \(error.localizedDescription)") } + +case "decimate": + guard let path = args.first else { fail("usage: mdengine decimate --every N [-o out]") } + args.removeFirst() + guard let everyStr = takeOption("--every", &args), let every = Int(everyStr), every > 1 else { + fail("decimate needs --every N (N > 1)") + } + let out = takeOption("-o", &args) + ?? (path as NSString).deletingPathExtension + ".every\(every).xyz" + let frames = XYZParser.parseFrames(readTrajectory(path)) + guard !frames.isEmpty else { fail("no complete XYZ frames found in \(path)") } + var kept = stride(from: 0, to: frames.count, by: every).map { frames[$0] } + if (frames.count - 1) % every != 0 { kept.append(frames.last!) } // always keep final state + do { + try xyzText(kept, comment: "Decimated 1/\(every) from \(path)") + .write(toFile: out, atomically: true, encoding: .utf8) + print("kept \(kept.count)/\(frames.count) frames → \(out)") + } catch { fail("write failed: \(error.localizedDescription)") } + +case "run": + guard let input = args.first else { fail("usage: mdengine run [--threads N] [--lmp PATH]") } + args.removeFirst() + let threads = Int(takeOption("--threads", &args) ?? "") ?? performanceCores() + guard let lmp = takeOption("--lmp", &args) ?? findLAMMPS() else { + fail("no LAMMPS binary found (set $MDENGINE_LMP or install lammps)") + } + let logFile = takeOption("--log", &args) + let inputURL = URL(fileURLWithPath: input) + guard FileManager.default.fileExists(atPath: inputURL.path) else { fail("no such input: \(input)") } + + let task = Process() + task.executableURL = URL(fileURLWithPath: lmp) + // -sf omp -pk omp N is what actually engages the OPENMP package; + // OMP_NUM_THREADS alone does not accelerate anything. + var lmpArgs = ["-in", inputURL.lastPathComponent, "-sf", "omp", "-pk", "omp", "\(threads)"] + if let logFile { lmpArgs += ["-log", logFile] } + task.arguments = lmpArgs + task.currentDirectoryURL = inputURL.deletingLastPathComponent() + var env = ProcessInfo.processInfo.environment + env["OMP_NUM_THREADS"] = "\(threads)" + task.environment = env + // Inherit stdio so thermo output streams live to the terminal. + print("mdengine: \(lmp) -sf omp -pk omp \(threads) -in \(inputURL.lastPathComponent)") + do { try task.run() } catch { fail("failed to launch LAMMPS: \(error.localizedDescription)") } + task.waitUntilExit() + exit(task.terminationStatus) + +case "gui": + let task = Process() + task.executableURL = URL(fileURLWithPath: "/usr/bin/open") + task.arguments = ["-a", "MDEngine"] + try? task.run() + task.waitUntilExit() + +case "-h", "--help", "help": + print(usage) + +default: + fail("unknown command '\(command)'\n\n" + usage) +} diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift new file mode 100644 index 0000000..96543f0 --- /dev/null +++ b/Sources/MDEngineMCP/main.swift @@ -0,0 +1,403 @@ +// +// mdengine-mcp — MCP (Model Context Protocol) stdio server for MDEngine. +// Minimal hand-rolled JSON-RPC 2.0 loop. Trajectory tools plus a detached +// job runner: submitted LAMMPS runs survive this server's death and the +// machine's display sleep (caffeinate -i), with state kept on disk. +// + +import Foundation +import LAMMPSCore + +// MARK: - JSON-RPC plumbing + +func send(_ obj: [String: Any]) { + guard let data = try? JSONSerialization.data(withJSONObject: obj) else { return } + FileHandle.standardOutput.write(data) + FileHandle.standardOutput.write(Data("\n".utf8)) +} + +func reply(_ id: Any, _ payload: [String: Any]) { + send(["jsonrpc": "2.0", "id": id, "result": payload]) +} + +func replyError(_ id: Any, code: Int, _ message: String) { + send(["jsonrpc": "2.0", "id": id, "error": ["code": code, "message": message]]) +} + +func replyText(_ id: Any, _ text: String, isError: Bool = false) { + reply(id, ["content": [["type": "text", "text": text]], "isError": isError]) +} + +func err(_ message: String) -> NSError { + NSError(domain: "mdengine", code: 1, userInfo: [NSLocalizedDescriptionKey: message]) +} + +// MARK: - Shared helpers + +func parseFrames(path: String) throws -> [[Arv]] { + guard let text = try? String(contentsOfFile: path, encoding: .utf8) else { + throw err("cannot read \(path)") + } + let frames = XYZParser.parseFrames(text) + guard !frames.isEmpty else { throw err("no complete XYZ frames in \(path)") } + return frames +} + +func xyzText(_ frames: [[Arv]], comment: String) -> String { + var out = "" + for frame in frames { + out += "\(frame.count)\n\(comment)\n" + for a in frame { out += "\(a.element) \(a.x) \(a.y) \(a.z)\n" } + } + return out +} + +func performanceCores() -> Int { + var n: Int32 = 0 + var len = MemoryLayout.size + if sysctlbyname("hw.perflevel0.physicalcpu", &n, &len, nil, 0) == 0, n > 0 { return Int(n) } + return max(1, ProcessInfo.processInfo.processorCount / 2) +} + +func findLAMMPS() -> String? { + if let env = ProcessInfo.processInfo.environment["MDENGINE_LMP"], + FileManager.default.isExecutableFile(atPath: env) { return env } + let path = ProcessInfo.processInfo.environment["PATH"] ?? "/opt/homebrew/bin:/usr/local/bin:/usr/bin" + for name in ["lmp_mpi", "lmp_serial", "lmp"] { + for dir in path.split(separator: ":") { + let c = "\(dir)/\(name)" + if FileManager.default.isExecutableFile(atPath: c) { return c } + } + } + return nil +} + +func shellQuote(_ s: String) -> String { + "'" + s.replacingOccurrences(of: "'", with: "'\\''") + "'" +} + +// MARK: - Job store + +/// Jobs live in ~/.mdengine/jobs// : job.json, log.lammps, stdout.log, +/// exitcode. The LAMMPS process is wrapped in `sh -c 'caffeinate -i …; echo +/// $? > exitcode'`, so it keeps the machine awake, survives this server's +/// death (orphans are reparented, not killed), and its exit code is recorded +/// even if nobody is watching. +enum Jobs { + static let root = FileManager.default.homeDirectoryForCurrentUser + .appendingPathComponent(".mdengine/jobs") + + static func dir(_ id: String) -> URL { root.appendingPathComponent(id) } + + static func meta(_ id: String) -> [String: Any]? { + guard let data = try? Data(contentsOf: dir(id).appendingPathComponent("job.json")), + let obj = try? JSONSerialization.jsonObject(with: data) as? [String: Any] else { return nil } + return obj + } + + /// running | done(exit N) | vanished (no exitcode, pid gone — e.g. reboot) + static func state(_ id: String) -> String { + let exitFile = dir(id).appendingPathComponent("exitcode") + if let s = try? String(contentsOf: exitFile, encoding: .utf8) { + let code = s.trimmingCharacters(in: .whitespacesAndNewlines) + return code == "0" ? "done (exit 0)" : "FAILED (exit \(code))" + } + if let pid = meta(id)?["pid"] as? Int32, kill(pid, 0) == 0 { return "running" } + return "vanished (no exit code, process gone)" + } + + /// Last thermo-style lines of the LAMMPS log: numeric rows, plus headers + /// and the wall-time summary when present. + static func progress(_ id: String, lines: Int = 6) -> String { + let log = dir(id).appendingPathComponent("log.lammps") + guard let text = try? String(contentsOf: log, encoding: .utf8) else { + return "(no log yet)" + } + let all = text.split(separator: "\n", omittingEmptySubsequences: true).map(String.init) + let interesting = all.filter { line in + let t = line.trimmingCharacters(in: .whitespaces) + if t.hasPrefix("Step") || t.hasPrefix("Total wall time") || t.hasPrefix("ERROR") { return true } + let fields = t.split(separator: " ", omittingEmptySubsequences: true) + return fields.count >= 3 && fields.allSatisfy { Double($0) != nil } + } + return interesting.suffix(lines).joined(separator: "\n") + } + + static func submit(input: String, threads: Int, label: String?) throws -> String { + guard let lmp = findLAMMPS() else { throw err("no LAMMPS binary found (set $MDENGINE_LMP)") } + let inputURL = URL(fileURLWithPath: (input as NSString).expandingTildeInPath).standardizedFileURL + guard FileManager.default.fileExists(atPath: inputURL.path) else { + throw err("no such input: \(input)") + } + + let stamp = ISO8601DateFormatter().string(from: Date()) + .replacingOccurrences(of: ":", with: "") + let slug = (label ?? inputURL.deletingPathExtension().lastPathComponent) + .lowercased().replacingOccurrences(of: "[^a-z0-9-]", with: "-", options: .regularExpression) + let id = "MDJOB-\(stamp).\(slug)" + let jobDir = dir(id) + try FileManager.default.createDirectory(at: jobDir, withIntermediateDirectories: true) + + let logPath = jobDir.appendingPathComponent("log.lammps").path + let outPath = jobDir.appendingPathComponent("stdout.log").path + let exitPath = jobDir.appendingPathComponent("exitcode").path + + // Run in the INPUT's directory: decks reference data/potential files + // relative to themselves. Bookkeeping goes to the job dir by absolute path. + let cmd = "/usr/bin/caffeinate -i \(shellQuote(lmp)) -in \(shellQuote(inputURL.lastPathComponent)) " + + "-sf omp -pk omp \(threads) -log \(shellQuote(logPath)) " + + "> \(shellQuote(outPath)) 2>&1; echo $? > \(shellQuote(exitPath))" + + let task = Process() + task.executableURL = URL(fileURLWithPath: "/bin/sh") + task.arguments = ["-c", cmd] + task.currentDirectoryURL = inputURL.deletingLastPathComponent() + var env = ProcessInfo.processInfo.environment + env["OMP_NUM_THREADS"] = "\(threads)" + task.environment = env + try task.run() + + let metaObj: [String: Any] = [ + "id": id, "input": inputURL.path, "threads": threads, "lmp": lmp, + "pid": task.processIdentifier, "started": Date().timeIntervalSince1970, + "cwd": inputURL.deletingLastPathComponent().path, + ] + let data = try JSONSerialization.data(withJSONObject: metaObj, options: [.prettyPrinted]) + try data.write(to: jobDir.appendingPathComponent("job.json")) + return id + } + + static func cancel(_ id: String) throws -> String { + guard let pid = meta(id)?["pid"] as? Int32 else { throw err("unknown job \(id)") } + guard kill(pid, 0) == 0 else { return "\(id): process already gone" } + // Terminate the lmp/caffeinate children first, then the sh wrapper. + let pkill = Process() + pkill.executableURL = URL(fileURLWithPath: "/usr/bin/pkill") + pkill.arguments = ["-TERM", "-P", "\(pid)"] + try? pkill.run() + pkill.waitUntilExit() + kill(pid, SIGTERM) + return "\(id): sent SIGTERM" + } + + static func list() -> String { + guard let ids = try? FileManager.default.contentsOfDirectory(atPath: root.path) + .filter({ $0.hasPrefix("MDJOB-") }).sorted() else { return "(no jobs)" } + if ids.isEmpty { return "(no jobs)" } + return ids.map { id in + let started = (meta(id)?["started"] as? Double) + .map { Date(timeIntervalSince1970: $0).formatted(date: .abbreviated, time: .shortened) } ?? "?" + return "\(id) | \(state(id)) | started \(started)" + }.joined(separator: "\n") + } +} + +// MARK: - Tool definitions + +let toolDefs: [[String: Any]] = [ + ["name": "trajectory_info", + "description": "Inspect an XYZ/extended-XYZ MD trajectory: frame count, atoms per frame, element histogram of the last frame, bounding box in Å.", + "inputSchema": ["type": "object", + "properties": ["path": ["type": "string", "description": "Path to the trajectory file"]], + "required": ["path"]]], + ["name": "export_frame", + "description": "Write one frame of a trajectory to a new plain-XYZ file.", + "inputSchema": ["type": "object", + "properties": ["path": ["type": "string"], + "out": ["type": "string", "description": "Output file path"], + "frame": ["type": "string", "description": "'first', 'last' (default), or a 0-based index"]], + "required": ["path", "out"]]], + ["name": "decimate", + "description": "Keep every Nth frame of a trajectory (the final frame is always kept). Use to shrink huge trajectories before viewing.", + "inputSchema": ["type": "object", + "properties": ["path": ["type": "string"], + "every": ["type": "integer", "description": "Keep every Nth frame; N > 1"], + "out": ["type": "string", "description": "Output file path"]], + "required": ["path", "every", "out"]]], + ["name": "submit_lammps", + "description": "Submit a LAMMPS input script as a DETACHED background job: keeps the machine awake (caffeinate), survives this server exiting, records its exit code. Runs in the input's own directory so relative data/potential paths work. Returns a job id — poll with job_status.", + "inputSchema": ["type": "object", + "properties": ["input": ["type": "string", "description": "Path to the LAMMPS input script"], + "threads": ["type": "integer", "description": "OpenMP threads (default: performance-core count)"], + "label": ["type": "string", "description": "Short slug for the job id"]], + "required": ["input"]]], + ["name": "job_status", + "description": "State of a submitted job (running / done / FAILED / vanished) plus the latest thermo lines from its LAMMPS log.", + "inputSchema": ["type": "object", + "properties": ["job_id": ["type": "string"]], + "required": ["job_id"]]], + ["name": "job_log", + "description": "Tail of a job's LAMMPS log (thermo output, errors).", + "inputSchema": ["type": "object", + "properties": ["job_id": ["type": "string"], + "lines": ["type": "integer", "description": "How many lines (default 40)"]], + "required": ["job_id"]]], + ["name": "list_jobs", + "description": "List all submitted LAMMPS jobs and their states.", + "inputSchema": ["type": "object", "properties": [String: Any]()]], + ["name": "cancel_job", + "description": "Terminate a running job (SIGTERM to LAMMPS and its wrapper).", + "inputSchema": ["type": "object", + "properties": ["job_id": ["type": "string"]], + "required": ["job_id"]]], + ["name": "run_lammps", + "description": "Run a SHORT LAMMPS input synchronously and return the output tail. Blocks the call — for anything longer than ~a minute use submit_lammps instead.", + "inputSchema": ["type": "object", + "properties": ["input": ["type": "string", "description": "Path to the LAMMPS input script"], + "threads": ["type": "integer", "description": "OpenMP threads (default: performance-core count)"]], + "required": ["input"]]], +] + +// MARK: - Tool implementations + +func callTool(_ name: String, _ a: [String: Any]) throws -> String { + switch name { + case "trajectory_info": + guard let path = a["path"] as? String else { throw err("invalid arguments: path") } + let frames = try parseFrames(path: path) + let counts = frames.map(\.count) + let last = frames.last! + var histogram: [String: Int] = [:] + for atom in last { histogram[atom.element, default: 0] += 1 } + let elements = histogram.sorted { $0.value > $1.value } + .map { "\($0.key) \($0.value)" }.joined(separator: ", ") + let xs = last.map(\.x), ys = last.map(\.y), zs = last.map(\.z) + func span(_ v: [Double]) -> String { String(format: "%.2f…%.2f", v.min()!, v.max()!) } + let atoms = Set(counts).count == 1 ? "\(counts[0]) per frame" + : "varies \(counts.min()!)–\(counts.max()!) (first \(counts.first!), last \(counts.last!))" + return """ + file: \(path) + frames: \(frames.count) + atoms: \(atoms) + last frame elements: \(elements) + bbox (Å): x \(span(xs)) | y \(span(ys)) | z \(span(zs)) + """ + + case "export_frame": + guard let path = a["path"] as? String, let out = a["out"] as? String else { + throw err("invalid arguments: path, out") + } + let which = a["frame"] as? String ?? "last" + let frames = try parseFrames(path: path) + let frame: [Arv] + switch which { + case "last": frame = frames.last! + case "first": frame = frames.first! + default: + guard let n = Int(which), frames.indices.contains(n) else { + throw err("frame must be 'first', 'last', or 0…\(frames.count - 1)") + } + frame = frames[n] + } + try xyzText([frame], comment: "Exported by mdengine-mcp — \(path) frame \(which)") + .write(toFile: out, atomically: true, encoding: .utf8) + return "wrote \(frame.count) atoms → \(out)" + + case "decimate": + guard let path = a["path"] as? String, let out = a["out"] as? String else { + throw err("invalid arguments: path, out") + } + guard let every = a["every"] as? Int, every > 1 else { throw err("every must be > 1") } + let frames = try parseFrames(path: path) + var kept = stride(from: 0, to: frames.count, by: every).map { frames[$0] } + if (frames.count - 1) % every != 0 { kept.append(frames.last!) } + try xyzText(kept, comment: "Decimated 1/\(every) from \(path)") + .write(toFile: out, atomically: true, encoding: .utf8) + return "kept \(kept.count)/\(frames.count) frames → \(out)" + + case "submit_lammps": + guard let input = a["input"] as? String else { throw err("invalid arguments: input") } + let threads = a["threads"] as? Int ?? performanceCores() + let id = try Jobs.submit(input: input, threads: threads, label: a["label"] as? String) + return "submitted \(id)\njob dir: \(Jobs.dir(id).path)\npoll with job_status" + + case "job_status": + guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") } + guard let meta = Jobs.meta(id) else { throw err("unknown job \(id)") } + let elapsed = (meta["started"] as? Double) + .map { String(format: "%.0f s", Date().timeIntervalSince1970 - $0) } ?? "?" + return """ + \(id): \(Jobs.state(id)) (elapsed \(elapsed), \(meta["threads"] ?? "?") omp threads) + input: \(meta["input"] ?? "?") + \(Jobs.progress(id)) + """ + + case "job_log": + guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") } + let n = a["lines"] as? Int ?? 40 + let log = Jobs.dir(id).appendingPathComponent("log.lammps") + let alt = Jobs.dir(id).appendingPathComponent("stdout.log") + guard let text = (try? String(contentsOf: log, encoding: .utf8)) + ?? (try? String(contentsOf: alt, encoding: .utf8)) else { + throw err("no log yet for \(id)") + } + return text.split(separator: "\n").suffix(n).joined(separator: "\n") + + case "list_jobs": + return Jobs.list() + + case "cancel_job": + guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") } + return try Jobs.cancel(id) + + case "run_lammps": + guard let input = a["input"] as? String else { throw err("invalid arguments: input") } + guard let lmp = findLAMMPS() else { throw err("no LAMMPS binary found (set $MDENGINE_LMP)") } + let threads = a["threads"] as? Int ?? performanceCores() + let inputURL = URL(fileURLWithPath: input) + let task = Process() + task.executableURL = URL(fileURLWithPath: lmp) + task.arguments = ["-in", inputURL.lastPathComponent, "-sf", "omp", "-pk", "omp", "\(threads)"] + task.currentDirectoryURL = inputURL.deletingLastPathComponent() + var env = ProcessInfo.processInfo.environment + env["OMP_NUM_THREADS"] = "\(threads)" + task.environment = env + let pipe = Pipe() + task.standardOutput = pipe + task.standardError = pipe + try task.run() + let data = pipe.fileHandleForReading.readDataToEndOfFile() + task.waitUntilExit() + let output = String(data: data, encoding: .utf8) ?? "" + let tail = output.split(separator: "\n").suffix(60).joined(separator: "\n") + return "exit code \(task.terminationStatus) (\(lmp), \(threads) omp threads)\n…\n\(tail)" + + default: + throw err("unknown tool \(name)") + } +} + +// MARK: - Main loop + +while let line = readLine(strippingNewline: true) { + guard !line.isEmpty, + let data = line.data(using: .utf8), + let msg = (try? JSONSerialization.jsonObject(with: data)) as? [String: Any] else { continue } + + let method = msg["method"] as? String ?? "" + let id = msg["id"] + + // Notifications (no id) need no response. + guard let id else { continue } + + switch method { + case "initialize": + let params = msg["params"] as? [String: Any] + let version = params?["protocolVersion"] as? String ?? "2025-06-18" + reply(id, ["protocolVersion": version, + "capabilities": ["tools": [String: Any]()], + "serverInfo": ["name": "mdengine", "version": "0.4.0"]]) + case "ping": + reply(id, [:]) + case "tools/list": + reply(id, ["tools": toolDefs]) + case "tools/call": + let params = msg["params"] as? [String: Any] ?? [:] + let name = params["name"] as? String ?? "" + let args = params["arguments"] as? [String: Any] ?? [:] + do { replyText(id, try callTool(name, args)) } + catch { replyText(id, error.localizedDescription, isError: true) } + default: + replyError(id, code: -32601, "method not found: \(method)") + } +} diff --git a/Tests/AppTests/AppTests.swift b/Tests/AppTests/AppTests.swift new file mode 100644 index 0000000..8b13789 --- /dev/null +++ b/Tests/AppTests/AppTests.swift @@ -0,0 +1 @@ + diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html new file mode 100644 index 0000000..e261955 --- /dev/null +++ b/docs/manual/html/index.html @@ -0,0 +1,105 @@ + + + + + +MDEngine User Manual + + + +
+

MDEngine

+

User Manual

+

A native macOS viewer for molecular-dynamics trajectories.

+ +

Overview

+

MDEngine renders the final frame of a molecular-dynamics trajectory as a 3D + point-sphere cloud using Metal. It ships with a Lennard-Jones argon melt bundled as its example (plus the + lj_melt.in deck that generated it), and opens any XYZ / + extended-XYZ file from disk. Multi-frame trajectories open at their final + frame, with a timeline for scrubbing.

+ +

Camera controls

+ + + + + + + +
GestureAction
Click + dragOrbit around the structure
Double-click, hold + dragPan (move the view position)
Scroll or trackpad pinchZoom in / out
Double-click (release without dragging)Reset the camera to the home view
Timeline (bottom)Drag to scrub through trajectory frames; major + marks every 20% of the trajectory, minor marks every 5%
+ +

Menus

+ + + + + + + + + +
Menu itemDoes
File ▸ Load File… ⌘OOpen an XYZ / extended-XYZ trajectory or dump file. Multi-frame + files show their last complete frame.
File ▸ Export File… ⌘EWrite the currently displayed frame back to disk as plain XYZ.
Edit ▸ Application Settings… ⌘,Atom size, orbit speed, and background brightness. Changes apply + live and persist across launches.
Help ▸ MDEngine User ManualOpens this page.
+ +

File format

+

MDEngine reads (multi-frame) XYZ and extended-XYZ:

+
4000
+Atoms. Timestep: 2000 (comment line — ignored)
+Ar   12.194  3.031  8.207
+Ar   11.402  4.114  9.882
+...
+

One frame = a line with the atom count, a comment line, then one + element x y z row per atom; extra columns are ignored. + Elements render in CPK-style colours (Al silver, O red, Ar cyan; off-white otherwise).

+ +

Simulation engine

+

The rendering pipeline is live today. Simulations run through the mdengine CLI or the MCP server's + detached job runner (submit_lammps keeps the machine awake and + records results unattended). A Run menu in the app is the planned + next step; the bundled lj_melt.in deck is a ready test input.

+ +

Command line

+

The same engine ships as a terminal tool, mdengine:

+ + + + + + + +
CommandDoes
mdengine info file.xyzFrames, atom counts, elements, bounding box
mdengine export file.xyz -o out.xyz --frame lastWrite one frame as plain XYZ
mdengine decimate big.xyz --every 10Keep every 10th frame (final frame always kept) — shrinks huge trajectories for viewing
mdengine run input.in --threads 6Run LAMMPS with -sf omp -pk omp N so the OPENMP package is actually engaged
mdengine guiOpen MDEngine.app
+ +

MDEngine · local application · this manual lives at + /Applications/MDEngine/Contents/Resources/doc/manual/html/index.html

+
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z+?)b{9dYmr{e0$}rLmdGKX!oogxL8@Dr$F)OwFtvp8147e-Rs(ko5XZ`nRfvMs!o# Zz}Vu-;gJH4&f(m9_;dd6#lO67{TC3CERFyG literal 0 HcmV?d00001 diff --git a/scripts/make_app.sh b/scripts/make_app.sh new file mode 100755 index 0000000..5f15a4a --- /dev/null +++ b/scripts/make_app.sh @@ -0,0 +1,54 @@ +#!/bin/bash +# Assemble /Applications/MDEngine.app from a release build. +set -euo pipefail +cd "$(dirname "$0")/.." + +swift build -c release +BIN=$(swift build -c release --show-bin-path) + +APP=/Applications/MDEngine.app +rm -rf "$APP" +mkdir -p "$APP/Contents/MacOS" "$APP/Contents/Resources" + +cp "$BIN/MDEngine" "$APP/Contents/MacOS/MDEngine" +cp -R "$BIN/MDEngine_MDEngine.bundle" "$APP/Contents/Resources/" + +# Manual ships inside the bundle from the repo source. +mkdir -p "$APP/Contents/Resources/doc/manual/html" +cp docs/manual/html/index.html "$APP/Contents/Resources/doc/manual/html/index.html" + +# Icon (regenerate only if missing) +if [ ! -f scripts/AppIcon.icns ]; then + ICONDIR=$(mktemp -d)/AppIcon.iconset + mkdir -p "$ICONDIR" + swift scripts/make_icon.swift "$ICONDIR/icon_512x512@2x.png" + for s in 16 32 128 256 512; do + sips -z $s $s "$ICONDIR/icon_512x512@2x.png" --out "$ICONDIR/icon_${s}x${s}.png" >/dev/null + sips -z $((s*2)) $((s*2)) "$ICONDIR/icon_512x512@2x.png" --out "$ICONDIR/icon_${s}x${s}@2x.png" >/dev/null + done + iconutil -c icns "$ICONDIR" -o scripts/AppIcon.icns +fi +cp scripts/AppIcon.icns "$APP/Contents/Resources/AppIcon.icns" + +cat > "$APP/Contents/Info.plist" <<'PLIST' + + + + + CFBundleExecutableMDEngine + CFBundleIdentifiercom.gitinama.mdengine + CFBundleNameMDEngine + CFBundleDisplayNameMDEngine + CFBundlePackageTypeAPPL + CFBundleShortVersionString0.4.0 + CFBundleVersion4 + CFBundleIconFileAppIcon + LSMinimumSystemVersion14.0 + NSPrincipalClassNSApplication + NSHighResolutionCapable + + +PLIST + +codesign --force --deep -s - "$APP" +echo "installed: $APP" diff --git a/scripts/make_icon.swift b/scripts/make_icon.swift new file mode 100644 index 0000000..4af33e5 --- /dev/null +++ b/scripts/make_icon.swift @@ -0,0 +1,35 @@ +// Draws the MDEngine icon: three shaded atoms on a dark rounded square. +import AppKit + +let S: CGFloat = 1024 +let image = NSImage(size: NSSize(width: S, height: S)) +image.lockFocus() +let ctx = NSGraphicsContext.current!.cgContext + +// Rounded-rect ground, deep blue-black like the render view. +let inset: CGFloat = S * 0.06 +let rect = CGRect(x: inset, y: inset, width: S - 2 * inset, height: S - 2 * inset) +let bg = NSBezierPath(roundedRect: rect, xRadius: S * 0.18, yRadius: S * 0.18) +NSColor(calibratedRed: 0.05, green: 0.05, blue: 0.09, alpha: 1).setFill() +bg.fill() + +func atom(_ cx: CGFloat, _ cy: CGFloat, _ r: CGFloat, _ color: NSColor) { + let grad = NSGradient(colors: [ + color.blended(withFraction: 0.45, of: .white)!, + color, + color.blended(withFraction: 0.55, of: .black)!, + ])! + let circle = NSBezierPath(ovalIn: CGRect(x: cx - r, y: cy - r, width: 2 * r, height: 2 * r)) + grad.draw(in: circle, relativeCenterPosition: NSPoint(x: -0.35, y: 0.4)) +} + +let silver = NSColor(calibratedRed: 0.75, green: 0.76, blue: 0.80, alpha: 1) +let red = NSColor(calibratedRed: 0.85, green: 0.22, blue: 0.18, alpha: 1) +atom(S * 0.38, S * 0.40, S * 0.230, silver) +atom(S * 0.66, S * 0.56, S * 0.185, silver) +atom(S * 0.52, S * 0.71, S * 0.130, red) + +image.unlockFocus() +let rep = NSBitmapImageRep(data: image.tiffRepresentation!)! +try! rep.representation(using: .png, properties: [:])! + .write(to: URL(fileURLWithPath: CommandLine.arguments[1])) From 7bf1546c0875790c6ea297a887b2bc69869e1109 Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 10:59:05 -0400 Subject: [PATCH 02/66] Timeline frame numbers + configurable grid, inspector panel, ForceField Silicon branding MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit - Scrubber shows frame numbers under major ticks; major/minor grid spacing user-selectable (10/20/25/50% and 1/2/5/10%) - Right-side inspector (View menu, ⌥⌘I, or sidebar button): timeline grid, atom size, background, orbit speed, camera reset, element legend — live via the same UserDefaults keys as Settings - Brand: launching under ForceField Silicon (Gitinama Inc. trade name); bundle id com.forcefieldsilicon.mdengine; README/LICENSE/manual updated Co-Authored-By: Claude Opus 5 (1M context) --- LICENSE | 2 +- README.md | 4 +- Sources/MDEngine/ContentView.swift | 56 +++++++++++++---- Sources/MDEngine/ContentViewModel.swift | 2 + Sources/MDEngine/InspectorView.swift | 81 +++++++++++++++++++++++++ Sources/MDEngine/MDEngineApp.swift | 6 ++ Sources/MDEngine/MetalView.swift | 6 ++ docs/manual/html/index.html | 11 ++-- scripts/make_app.sh | 2 +- 9 files changed, 150 insertions(+), 20 deletions(-) create mode 100644 Sources/MDEngine/InspectorView.swift diff --git a/LICENSE b/LICENSE index 08faae1..03ac0e7 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ MIT License -Copyright (c) 2026 Gitinama Inc. +Copyright (c) 2026 Gitinama Inc. (d/b/a ForceField Silicon) Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/README.md b/README.md index afaa0c4..66d8a8f 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,7 @@ # MDEngine +*by ForceField Silicon* + A native macOS molecular-dynamics workbench: a Metal trajectory viewer, a command-line tool, and an MCP server that lets AI agents inspect trajectories and run LAMMPS simulations as detached background jobs. @@ -50,4 +52,4 @@ scripts: read them before running them. ## License -MIT © Gitinama Inc. +MIT © Gitinama Inc. (d/b/a ForceField Silicon) diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift index 1e88435..c080386 100644 --- a/Sources/MDEngine/ContentView.swift +++ b/Sources/MDEngine/ContentView.swift @@ -8,7 +8,8 @@ struct ContentView: View { VStack(spacing: 0) { MetalView(frames: model.frames, frameIndex: model.frameIndex, - generation: model.generation) + generation: model.generation, + cameraResetToken: model.cameraResetToken) .frame(minWidth: 600, minHeight: 600) if model.frames.count > 1 { @@ -20,6 +21,10 @@ struct ContentView: View { summaryBar } + .inspector(isPresented: $model.showInspector) { + InspectorView(model: model) + .inspectorColumnWidth(min: 220, ideal: 260, max: 340) + } .onAppear { model.runSimulationAndDisplayResults() } @@ -44,6 +49,13 @@ struct ContentView: View { : "\(model.sourceName) · drag orbit · double-click-hold pan · scroll zoom") .foregroundColor(.secondary) .lineLimit(1) + Button { + model.showInspector.toggle() + } label: { + Image(systemName: "sidebar.trailing") + } + .buttonStyle(.borderless) + .help("Show or hide the inspector (⌥⌘I)") } .font(.callout) .padding(.horizontal, 12) @@ -52,14 +64,26 @@ struct ContentView: View { } /// Bottom timeline: drag to scrub through trajectory frames. -/// Major tick every 20% of the trajectory, minor tick every 5%. +/// Grid is user-configurable in the inspector (defaults: major tick every 20% +/// of the trajectory, minor every 5%) with frame numbers under major ticks. struct TrajectoryScrubber: View { let frameCount: Int @Binding var index: Int + @AppStorage("timelineMajorPct") private var majorPct = 20 + @AppStorage("timelineMinorPct") private var minorPct = 5 + @AppStorage("timelineShowNumbers") private var showNumbers = true + private let thumbSize: CGFloat = 14 + private let trackY: CGFloat = 12 + + private func frameNumber(atPercent p: Int) -> Int { + Int((Double(p) / 100 * Double(frameCount - 1)).rounded()) + 1 + } var body: some View { + let major = max(1, majorPct) + let minor = max(1, min(minorPct, major)) HStack(spacing: 12) { Text("frame \(index + 1)/\(frameCount)") .font(.caption.monospacedDigit()) @@ -68,7 +92,6 @@ struct TrajectoryScrubber: View { GeometryReader { geo in let usable = max(1, geo.size.width - thumbSize) - let midY = geo.size.height / 2 let fraction = frameCount > 1 ? CGFloat(index) / CGFloat(frameCount - 1) : 0 ZStack(alignment: .topLeading) { @@ -76,26 +99,33 @@ struct TrajectoryScrubber: View { Capsule() .fill(Color.secondary.opacity(0.22)) .frame(width: usable, height: 4) - .position(x: thumbSize / 2 + usable / 2, y: midY) + .position(x: thumbSize / 2 + usable / 2, y: trackY) // Progress fill up to the thumb Capsule() .fill(Color.accentColor.opacity(0.55)) .frame(width: max(2, usable * fraction), height: 4) - .position(x: thumbSize / 2 + usable * fraction / 2, y: midY) - // Ticks: 5% minor, 20% major - ForEach(0...20, id: \.self) { t in - let major = t % 4 == 0 + .position(x: thumbSize / 2 + usable * fraction / 2, y: trackY) + // Grid ticks + frame numbers under major ticks + ForEach(Array(stride(from: 0, through: 100, by: minor)), id: \.self) { p in + let isMajor = p % major == 0 + let x = thumbSize / 2 + usable * CGFloat(p) / 100 Rectangle() - .fill(Color.secondary.opacity(major ? 0.75 : 0.4)) - .frame(width: major ? 2 : 1, height: major ? 14 : 7) - .position(x: thumbSize / 2 + usable * CGFloat(t) / 20, y: midY) + .fill(Color.secondary.opacity(isMajor ? 0.75 : 0.4)) + .frame(width: isMajor ? 2 : 1, height: isMajor ? 14 : 7) + .position(x: x, y: trackY) + if isMajor && showNumbers { + Text("\(frameNumber(atPercent: p))") + .font(.system(size: 9).monospacedDigit()) + .foregroundColor(.secondary) + .position(x: x, y: trackY + 16) + } } // Thumb Circle() .fill(Color.accentColor) .overlay(Circle().stroke(Color.primary.opacity(0.25), lineWidth: 0.5)) .frame(width: thumbSize, height: thumbSize) - .position(x: thumbSize / 2 + usable * fraction, y: midY) + .position(x: thumbSize / 2 + usable * fraction, y: trackY) } .contentShape(Rectangle()) .gesture( @@ -106,7 +136,7 @@ struct TrajectoryScrubber: View { } ) } - .frame(height: 24) + .frame(height: showNumbers ? 34 : 24) .accessibilityElement() .accessibilityLabel("Trajectory timeline") .accessibilityValue("frame \(index + 1) of \(frameCount)") diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift index 236091a..2a1d5f3 100644 --- a/Sources/MDEngine/ContentViewModel.swift +++ b/Sources/MDEngine/ContentViewModel.swift @@ -7,6 +7,8 @@ final class ContentViewModel: ObservableObject { @Published var frameIndex: Int = 0 @Published var generation: Int = 0 // bumped per file load, drives GPU re-upload @Published var sourceName: String = "" + @Published var showInspector = false + @Published var cameraResetToken = 0 // bumped by inspector's Reset Camera /// The frame currently on screen. var atoms: [Arv] { frames.indices.contains(frameIndex) ? frames[frameIndex] : [] } diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift new file mode 100644 index 0000000..cba0c41 --- /dev/null +++ b/Sources/MDEngine/InspectorView.swift @@ -0,0 +1,81 @@ +import SwiftUI + +/// Right-side inspector (⌥⌘I or the sidebar button): display, camera, and +/// timeline-grid customization, plus a legend of the loaded elements. +/// Shares its UserDefaults keys with the Settings window and the renderer, +/// so every change applies live. +struct InspectorView: View { + @ObservedObject var model: ContentViewModel + + @AppStorage("atomPointSize") private var atomPointSize = 14.0 + @AppStorage("orbitSensitivity") private var orbitSensitivity = 8.0 + @AppStorage("backgroundBrightness") private var backgroundBrightness = 0.05 + @AppStorage("timelineMajorPct") private var timelineMajorPct = 20 + @AppStorage("timelineMinorPct") private var timelineMinorPct = 5 + @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true + + var body: some View { + Form { + Section("Timeline grid") { + Picker("Major marks", selection: $timelineMajorPct) { + ForEach([10, 20, 25, 50], id: \.self) { Text("every \($0)%").tag($0) } + } + Picker("Minor marks", selection: $timelineMinorPct) { + ForEach([1, 2, 5, 10], id: \.self) { Text("every \($0)%").tag($0) } + } + Toggle("Frame numbers", isOn: $timelineShowNumbers) + } + + Section("Display") { + LabeledContent("Atom size") { + Slider(value: $atomPointSize, in: 4...32) + } + LabeledContent("Background") { + Slider(value: $backgroundBrightness, in: 0...0.35) + } + } + + Section("Camera") { + LabeledContent("Orbit speed") { + Slider(value: $orbitSensitivity, in: 2...20) + } + Button("Reset Camera") { model.cameraResetToken += 1 } + } + + Section("Elements") { + let histogram = elementHistogram + if histogram.isEmpty { + Text("No atoms loaded").foregroundColor(.secondary) + } else { + ForEach(histogram.indices, id: \.self) { i in + LabeledContent { + Text("\(histogram[i].1)").monospacedDigit() + } label: { + Label(histogram[i].0, systemImage: "circle.fill") + .foregroundColor(ElementColors.color(for: histogram[i].0)) + } + } + } + } + + Section { + Button("Restore Defaults") { + atomPointSize = 14 + orbitSensitivity = 8 + backgroundBrightness = 0.05 + timelineMajorPct = 20 + timelineMinorPct = 5 + timelineShowNumbers = true + } + } + } + .formStyle(.grouped) + } + + private var elementHistogram: [(String, Int)] { + var histogram: [String: Int] = [:] + for a in model.atoms { histogram[a.element, default: 0] += 1 } + return histogram.sorted { ($0.value, $1.key) > ($1.value, $0.key) } + .map { ($0.key, $0.value) } + } +} diff --git a/Sources/MDEngine/MDEngineApp.swift b/Sources/MDEngine/MDEngineApp.swift index c595248..6da1d95 100644 --- a/Sources/MDEngine/MDEngineApp.swift +++ b/Sources/MDEngine/MDEngineApp.swift @@ -45,6 +45,12 @@ struct AppCommands: Commands { SettingsLink { Text("Application Settings…") } .keyboardShortcut(",") } + CommandGroup(after: .sidebar) { + Button(model.showInspector ? "Hide Inspector" : "Show Inspector") { + model.showInspector.toggle() + } + .keyboardShortcut("i", modifiers: [.command, .option]) + } CommandGroup(replacing: .help) { Button("MDEngine User Manual") { let bundled = Bundle.main.resourceURL? diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift index 4ce43c8..28f9685 100644 --- a/Sources/MDEngine/MetalView.swift +++ b/Sources/MDEngine/MetalView.swift @@ -52,6 +52,7 @@ struct MetalView: NSViewRepresentable { let frames: [[Arv]] let frameIndex: Int let generation: Int // bumped by the model on every file load + let cameraResetToken: Int func makeNSView(context: Context) -> MTKView { let device = MTLCreateSystemDefaultDevice()! @@ -73,6 +74,10 @@ struct MetalView: NSViewRepresentable { context.coordinator.generation = generation } context.coordinator.renderer?.showFrame(frameIndex) + if context.coordinator.cameraResetToken != cameraResetToken { + context.coordinator.cameraResetToken = cameraResetToken + context.coordinator.renderer?.resetCamera() + } } func makeCoordinator() -> Coordinator { @@ -82,5 +87,6 @@ struct MetalView: NSViewRepresentable { class Coordinator { var renderer: Renderer? var generation = -1 + var cameraResetToken = 0 } } diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html index e261955..4281b35 100644 --- a/docs/manual/html/index.html +++ b/docs/manual/html/index.html @@ -34,7 +34,7 @@
    -

    MDEngine

    +

    MDEngine · ForceField Silicon

    User Manual

    A native macOS viewer for molecular-dynamics trajectories.

    @@ -52,8 +52,9 @@

    Camera controls

    Double-click, hold + dragPan (move the view position) Scroll or trackpad pinchZoom in / out Double-click (release without dragging)Reset the camera to the home view - Timeline (bottom)Drag to scrub through trajectory frames; major - marks every 20% of the trajectory, minor marks every 5% + Timeline (bottom)Drag to scrub through trajectory frames; frame + numbers under major marks. Grid defaults to 20% major / 5% minor marks — + configurable in the inspector

    Menus

    @@ -67,6 +68,8 @@

    Menus

    Edit ▸ Application Settings… ⌘, Atom size, orbit speed, and background brightness. Changes apply live and persist across launches. + View ▸ Show Inspector ⌥⌘I + Right-side panel: timeline grid, display, camera, element legend. Help ▸ MDEngine User ManualOpens this page. @@ -98,7 +101,7 @@

    Command line

    mdengine guiOpen MDEngine.app -

    MDEngine · local application · this manual lives at +

    MDEngine · ForceField Silicon (Gitinama Inc.) · this manual lives at /Applications/MDEngine/Contents/Resources/doc/manual/html/index.html

    diff --git a/scripts/make_app.sh b/scripts/make_app.sh index 5f15a4a..3ae2a1c 100755 --- a/scripts/make_app.sh +++ b/scripts/make_app.sh @@ -36,7 +36,7 @@ cat > "$APP/Contents/Info.plist" <<'PLIST' CFBundleExecutableMDEngine - CFBundleIdentifiercom.gitinama.mdengine + CFBundleIdentifiercom.forcefieldsilicon.mdengine CFBundleNameMDEngine CFBundleDisplayNameMDEngine CFBundlePackageTypeAPPL From d51d26bb2922bb6d306b7069bf76e428faf83800 Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 11:07:06 -0400 Subject: [PATCH 03/66] ReaxFF iron-oxidation example, LAMMPS_POTENTIALS auto-detect, explicit agent-security note - Bundle fe_oxidation.in/.xyz: bcc Fe slab + O2 gas via ffield.reax.Fe_O_C_H (ships with LAMMPS - nothing redistributed); 391 atoms, 13 frames, runs in ~17s on 6 omp threads. First step of the metal-oxidation focus; Al/O ReaxFF pending a force-field licensing check. - CLI + MCP derive LAMMPS_POTENTIALS from the lmp install when unset, so decks can reference bare force-field names out of the box (verified end-to-end). - README: decks-are-programs security note now states plainly that an agent on the MCP server can submit decks that execute with user privileges; sandboxing is scoped to the hosted tier. Co-Authored-By: Claude Opus 5 (1M context) --- README.md | 28 +- Sources/MDEngine/Resources/fe_oxidation.in | 40 + Sources/MDEngine/Resources/fe_oxidation.xyz | 5109 +++++++++++++++++++ Sources/MDEngineCLI/main.swift | 16 + Sources/MDEngineMCP/main.swift | 17 + docs/manual/html/index.html | 6 +- 6 files changed, 5207 insertions(+), 9 deletions(-) create mode 100644 Sources/MDEngine/Resources/fe_oxidation.in create mode 100644 Sources/MDEngine/Resources/fe_oxidation.xyz diff --git a/README.md b/README.md index 66d8a8f..c2d24af 100644 --- a/README.md +++ b/README.md @@ -27,9 +27,16 @@ swift build -c release # all three products ./scripts/make_app.sh # assemble + install /Applications/MDEngine.app ``` -A Lennard-Jones argon melt is bundled as the example (`lj_melt.xyz`), together -with the deck that generated it (`lj_melt.in`) — a ready test input for the -job runner. +## Bundled examples + +| Example | What it shows | +|---|---| +| `lj_melt.xyz` / `lj_melt.in` | Lennard-Jones argon melt — the minimal smoke test | +| `fe_oxidation.xyz` / `fe_oxidation.in` | ReaxFF iron oxidation: a bcc Fe slab meeting O₂ gas, using `ffield.reax.Fe_O_C_H` from the LAMMPS distribution | + +Both decks are ready inputs for `mdengine run` and `submit_lammps`. Bare +force-field names resolve automatically: if `$LAMMPS_POTENTIALS` is unset, +MDEngine derives it from the LAMMPS install. ## MCP server @@ -46,9 +53,18 @@ their exit code unattended under `~/.mdengine/jobs/`. LAMMPS runs launch with ## Security note -Running a LAMMPS input executes whatever the deck says — LAMMPS decks can -invoke shell commands (the `shell` command). Treat decks from others like -scripts: read them before running them. +**Running a LAMMPS input executes whatever the deck says.** LAMMPS decks are +programs, not data — they can invoke arbitrary shell commands (LAMMPS has a +literal `shell` command). Treat a deck from someone else exactly like a shell +script: read it before running it. + +This applies doubly to the MCP server: **an AI agent connected to +`mdengine-mcp` can submit decks, and a submitted deck runs with your user's +full privileges on this machine.** That is the same trust model as any local +dev tool (an agent that can run `make` can run anything), but be deliberate +about which decks — and which agents — you hand to the job runner. Sandboxed +execution (containers, no network, resource caps) is how a future hosted tier +makes running untrusted decks safe; the local server does not sandbox. ## License diff --git a/Sources/MDEngine/Resources/fe_oxidation.in b/Sources/MDEngine/Resources/fe_oxidation.in new file mode 100644 index 0000000..b55338a --- /dev/null +++ b/Sources/MDEngine/Resources/fe_oxidation.in @@ -0,0 +1,40 @@ +# ReaxFF demo: bcc iron slab meeting oxygen gas (generic oxidation showcase). +# Force field: ffield.reax.Fe_O_C_H, distributed with LAMMPS +# (Aryanpour, van Duin & Kubicki, J. Phys. Chem. A 114, 6298 (2010)). +units real +atom_style charge +boundary p p f + +lattice bcc 2.866 +region box block 0 6 0 6 0 16 +create_box 2 box + +# iron slab on the floor of the box +region slab block INF INF INF INF 0 4.9 +create_atoms 1 region slab + +# oxygen gas above the surface +region gas block 0.5 5.5 0.5 5.5 7 14 +create_atoms 2 random 60 4275 gas overlap 1.8 maxtry 100 + +mass 1 55.845 +mass 2 15.999 + +pair_style reaxff NULL +pair_coeff * * ffield.reax.Fe_O_C_H Fe O +fix q all qeq/reaxff 1 0.0 10.0 1e-6 reaxff + +# keep the bottom two layers anchored so the slab doesn't drift +region bottom block INF INF INF INF 0 1.4 +group bottom region bottom +group mobile subtract all bottom +fix hold bottom setforce 0.0 0.0 0.0 + +velocity mobile create 600.0 4928459 +fix 1 mobile nvt temp 600.0 600.0 25.0 + +timestep 0.25 +thermo 100 +dump d all xyz 100 fe_oxidation.xyz +dump_modify d element Fe O +run 1200 diff --git a/Sources/MDEngine/Resources/fe_oxidation.xyz b/Sources/MDEngine/Resources/fe_oxidation.xyz new file mode 100644 index 0000000..a81aafd --- /dev/null +++ b/Sources/MDEngine/Resources/fe_oxidation.xyz @@ -0,0 +1,5109 @@ +391 + Atoms. Timestep: 0 +Fe 0 0 0 +Fe 1.433 1.433 1.433 +Fe 2.866 0 0 +Fe 4.299 1.433 1.433 +Fe 5.732 0 0 +Fe 7.165 1.433 1.433 +Fe 8.598 0 0 +Fe 10.031 1.433 1.433 +Fe 11.464 0 0 +Fe 12.897 1.433 1.433 +Fe 14.33 0 0 +Fe 15.763 1.433 1.433 +Fe 0 2.866 0 +Fe 1.433 4.299 1.433 +Fe 2.866 2.866 0 +Fe 4.299 4.299 1.433 +Fe 5.732 2.866 0 +Fe 7.165 4.299 1.433 +Fe 8.598 2.866 0 +Fe 10.031 4.299 1.433 +Fe 11.464 2.866 0 +Fe 12.897 4.299 1.433 +Fe 14.33 2.866 0 +Fe 15.763 4.299 1.433 +Fe 0 5.732 0 +Fe 1.433 7.165 1.433 +Fe 2.866 5.732 0 +Fe 4.299 7.165 1.433 +Fe 5.732 5.732 0 +Fe 7.165 7.165 1.433 +Fe 8.598 5.732 0 +Fe 10.031 7.165 1.433 +Fe 11.464 5.732 0 +Fe 12.897 7.165 1.433 +Fe 14.33 5.732 0 +Fe 15.763 7.165 1.433 +Fe 0 8.598 0 +Fe 1.433 10.031 1.433 +Fe 2.866 8.598 0 +Fe 4.299 10.031 1.433 +Fe 5.732 8.598 0 +Fe 7.165 10.031 1.433 +Fe 8.598 8.598 0 +Fe 10.031 10.031 1.433 +Fe 11.464 8.598 0 +Fe 12.897 10.031 1.433 +Fe 14.33 8.598 0 +Fe 15.763 10.031 1.433 +Fe 0 11.464 0 +Fe 1.433 12.897 1.433 +Fe 2.866 11.464 0 +Fe 4.299 12.897 1.433 +Fe 5.732 11.464 0 +Fe 7.165 12.897 1.433 +Fe 8.598 11.464 0 +Fe 10.031 12.897 1.433 +Fe 11.464 11.464 0 +Fe 12.897 12.897 1.433 +Fe 14.33 11.464 0 +Fe 15.763 12.897 1.433 +Fe 0 14.33 0 +Fe 1.433 15.763 1.433 +Fe 2.866 14.33 0 +Fe 4.299 15.763 1.433 +Fe 5.732 14.33 0 +Fe 7.165 15.763 1.433 +Fe 8.598 14.33 0 +Fe 10.031 15.763 1.433 +Fe 11.464 14.33 0 +Fe 12.897 15.763 1.433 +Fe 14.33 14.33 0 +Fe 15.763 15.763 1.433 +Fe 0 0 2.866 +Fe 1.433 1.433 4.299 +Fe 2.866 0 2.866 +Fe 4.299 1.433 4.299 +Fe 5.732 0 2.866 +Fe 7.165 1.433 4.299 +Fe 8.598 0 2.866 +Fe 10.031 1.433 4.299 +Fe 11.464 0 2.866 +Fe 12.897 1.433 4.299 +Fe 14.33 0 2.866 +Fe 15.763 1.433 4.299 +Fe 0 2.866 2.866 +Fe 1.433 4.299 4.299 +Fe 2.866 2.866 2.866 +Fe 4.299 4.299 4.299 +Fe 5.732 2.866 2.866 +Fe 7.165 4.299 4.299 +Fe 8.598 2.866 2.866 +Fe 10.031 4.299 4.299 +Fe 11.464 2.866 2.866 +Fe 12.897 4.299 4.299 +Fe 14.33 2.866 2.866 +Fe 15.763 4.299 4.299 +Fe 0 5.732 2.866 +Fe 1.433 7.165 4.299 +Fe 2.866 5.732 2.866 +Fe 4.299 7.165 4.299 +Fe 5.732 5.732 2.866 +Fe 7.165 7.165 4.299 +Fe 8.598 5.732 2.866 +Fe 10.031 7.165 4.299 +Fe 11.464 5.732 2.866 +Fe 12.897 7.165 4.299 +Fe 14.33 5.732 2.866 +Fe 15.763 7.165 4.299 +Fe 0 8.598 2.866 +Fe 1.433 10.031 4.299 +Fe 2.866 8.598 2.866 +Fe 4.299 10.031 4.299 +Fe 5.732 8.598 2.866 +Fe 7.165 10.031 4.299 +Fe 8.598 8.598 2.866 +Fe 10.031 10.031 4.299 +Fe 11.464 8.598 2.866 +Fe 12.897 10.031 4.299 +Fe 14.33 8.598 2.866 +Fe 15.763 10.031 4.299 +Fe 0 11.464 2.866 +Fe 1.433 12.897 4.299 +Fe 2.866 11.464 2.866 +Fe 4.299 12.897 4.299 +Fe 5.732 11.464 2.866 +Fe 7.165 12.897 4.299 +Fe 8.598 11.464 2.866 +Fe 10.031 12.897 4.299 +Fe 11.464 11.464 2.866 +Fe 12.897 12.897 4.299 +Fe 14.33 11.464 2.866 +Fe 15.763 12.897 4.299 +Fe 0 14.33 2.866 +Fe 1.433 15.763 4.299 +Fe 2.866 14.33 2.866 +Fe 4.299 15.763 4.299 +Fe 5.732 14.33 2.866 +Fe 7.165 15.763 4.299 +Fe 8.598 14.33 2.866 +Fe 10.031 15.763 4.299 +Fe 11.464 14.33 2.866 +Fe 12.897 15.763 4.299 +Fe 14.33 14.33 2.866 +Fe 15.763 15.763 4.299 +Fe 0 0 5.732 +Fe 1.433 1.433 7.165 +Fe 2.866 0 5.732 +Fe 4.299 1.433 7.165 +Fe 5.732 0 5.732 +Fe 7.165 1.433 7.165 +Fe 8.598 0 5.732 +Fe 10.031 1.433 7.165 +Fe 11.464 0 5.732 +Fe 12.897 1.433 7.165 +Fe 14.33 0 5.732 +Fe 15.763 1.433 7.165 +Fe 0 2.866 5.732 +Fe 1.433 4.299 7.165 +Fe 2.866 2.866 5.732 +Fe 4.299 4.299 7.165 +Fe 5.732 2.866 5.732 +Fe 7.165 4.299 7.165 +Fe 8.598 2.866 5.732 +Fe 10.031 4.299 7.165 +Fe 11.464 2.866 5.732 +Fe 12.897 4.299 7.165 +Fe 14.33 2.866 5.732 +Fe 15.763 4.299 7.165 +Fe 0 5.732 5.732 +Fe 1.433 7.165 7.165 +Fe 2.866 5.732 5.732 +Fe 4.299 7.165 7.165 +Fe 5.732 5.732 5.732 +Fe 7.165 7.165 7.165 +Fe 8.598 5.732 5.732 +Fe 10.031 7.165 7.165 +Fe 11.464 5.732 5.732 +Fe 12.897 7.165 7.165 +Fe 14.33 5.732 5.732 +Fe 15.763 7.165 7.165 +Fe 0 8.598 5.732 +Fe 1.433 10.031 7.165 +Fe 2.866 8.598 5.732 +Fe 4.299 10.031 7.165 +Fe 5.732 8.598 5.732 +Fe 7.165 10.031 7.165 +Fe 8.598 8.598 5.732 +Fe 10.031 10.031 7.165 +Fe 11.464 8.598 5.732 +Fe 12.897 10.031 7.165 +Fe 14.33 8.598 5.732 +Fe 15.763 10.031 7.165 +Fe 0 11.464 5.732 +Fe 1.433 12.897 7.165 +Fe 2.866 11.464 5.732 +Fe 4.299 12.897 7.165 +Fe 5.732 11.464 5.732 +Fe 7.165 12.897 7.165 +Fe 8.598 11.464 5.732 +Fe 10.031 12.897 7.165 +Fe 11.464 11.464 5.732 +Fe 12.897 12.897 7.165 +Fe 14.33 11.464 5.732 +Fe 15.763 12.897 7.165 +Fe 0 14.33 5.732 +Fe 1.433 15.763 7.165 +Fe 2.866 14.33 5.732 +Fe 4.299 15.763 7.165 +Fe 5.732 14.33 5.732 +Fe 7.165 15.763 7.165 +Fe 8.598 14.33 5.732 +Fe 10.031 15.763 7.165 +Fe 11.464 14.33 5.732 +Fe 12.897 15.763 7.165 +Fe 14.33 14.33 5.732 +Fe 15.763 15.763 7.165 +Fe 0 0 8.598 +Fe 1.433 1.433 10.031 +Fe 2.866 0 8.598 +Fe 4.299 1.433 10.031 +Fe 5.732 0 8.598 +Fe 7.165 1.433 10.031 +Fe 8.598 0 8.598 +Fe 10.031 1.433 10.031 +Fe 11.464 0 8.598 +Fe 12.897 1.433 10.031 +Fe 14.33 0 8.598 +Fe 15.763 1.433 10.031 +Fe 0 2.866 8.598 +Fe 1.433 4.299 10.031 +Fe 2.866 2.866 8.598 +Fe 4.299 4.299 10.031 +Fe 5.732 2.866 8.598 +Fe 7.165 4.299 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39.7902 +O 2.98341 3.59036 24.2169 +O 9.423 4.5935 24.2978 diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift index e7efde8..d07f1ea 100644 --- a/Sources/MDEngineCLI/main.swift +++ b/Sources/MDEngineCLI/main.swift @@ -79,6 +79,21 @@ func findLAMMPS() -> String? { return nil } +/// LAMMPS looks up bare force-field names (e.g. ffield.reax.Fe_O_C_H) in +/// $LAMMPS_POTENTIALS. If the user hasn't set it, derive it from the LAMMPS +/// install so bundled decks work out of the box. +func potentialsDir(for lmp: String) -> String? { + if ProcessInfo.processInfo.environment["LAMMPS_POTENTIALS"] != nil { return nil } + let real = URL(fileURLWithPath: lmp).resolvingSymlinksInPath() + let candidates = [ + real.deletingLastPathComponent().deletingLastPathComponent() + .appendingPathComponent("share/lammps/potentials").path, + "/opt/homebrew/share/lammps/potentials", + "/usr/local/share/lammps/potentials", + ] + return candidates.first { FileManager.default.fileExists(atPath: $0) } +} + var args = Array(CommandLine.arguments.dropFirst()) guard let command = args.first else { print(usage) @@ -174,6 +189,7 @@ case "run": task.currentDirectoryURL = inputURL.deletingLastPathComponent() var env = ProcessInfo.processInfo.environment env["OMP_NUM_THREADS"] = "\(threads)" + if let potentials = potentialsDir(for: lmp) { env["LAMMPS_POTENTIALS"] = potentials } task.environment = env // Inherit stdio so thermo output streams live to the terminal. print("mdengine: \(lmp) -sf omp -pk omp \(threads) -in \(inputURL.lastPathComponent)") diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift index 96543f0..b97700d 100644 --- a/Sources/MDEngineMCP/main.swift +++ b/Sources/MDEngineMCP/main.swift @@ -72,6 +72,21 @@ func findLAMMPS() -> String? { return nil } +/// LAMMPS looks up bare force-field names (e.g. ffield.reax.Fe_O_C_H) in +/// $LAMMPS_POTENTIALS. If the user hasn't set it, derive it from the LAMMPS +/// install so bundled decks work out of the box. +func potentialsDir(for lmp: String) -> String? { + if ProcessInfo.processInfo.environment["LAMMPS_POTENTIALS"] != nil { return nil } + let real = URL(fileURLWithPath: lmp).resolvingSymlinksInPath() + let candidates = [ + real.deletingLastPathComponent().deletingLastPathComponent() + .appendingPathComponent("share/lammps/potentials").path, + "/opt/homebrew/share/lammps/potentials", + "/usr/local/share/lammps/potentials", + ] + return candidates.first { FileManager.default.fileExists(atPath: $0) } +} + func shellQuote(_ s: String) -> String { "'" + s.replacingOccurrences(of: "'", with: "'\\''") + "'" } @@ -154,6 +169,7 @@ enum Jobs { task.currentDirectoryURL = inputURL.deletingLastPathComponent() var env = ProcessInfo.processInfo.environment env["OMP_NUM_THREADS"] = "\(threads)" + if let potentials = potentialsDir(for: lmp) { env["LAMMPS_POTENTIALS"] = potentials } task.environment = env try task.run() @@ -351,6 +367,7 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String { task.currentDirectoryURL = inputURL.deletingLastPathComponent() var env = ProcessInfo.processInfo.environment env["OMP_NUM_THREADS"] = "\(threads)" + if let potentials = potentialsDir(for: lmp) { env["LAMMPS_POTENTIALS"] = potentials } task.environment = env let pipe = Pipe() task.standardOutput = pipe diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html index 4281b35..394f842 100644 --- a/docs/manual/html/index.html +++ b/docs/manual/html/index.html @@ -40,9 +40,9 @@

    User Manual

    Overview

    MDEngine renders the final frame of a molecular-dynamics trajectory as a 3D - point-sphere cloud using Metal. It ships with a Lennard-Jones argon melt bundled as its example (plus the - lj_melt.in deck that generated it), and opens any XYZ / - extended-XYZ file from disk. Multi-frame trajectories open at their final + point-sphere cloud using Metal. It ships with two examples — a Lennard-Jones argon melt and a ReaxFF iron + oxidation run (bcc Fe slab meeting O₂ gas), each with the deck that + generated it — and opens any XYZ / extended-XYZ file from disk. Multi-frame trajectories open at their final frame, with a timeline for scrubbing.

    Camera controls

    From 101af4994aa9f8b6135a1b62b7293af24af66ecd Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 11:17:58 -0400 Subject: [PATCH 04/66] Native LAMMPS dump support + hosted-tier runner Dockerfile - LammpsDumpParser: ITEM: TIMESTEP blocks from dump atom/custom; direct, unwrapped, and scaled (box-mapped) coordinates; element column when present, numeric type token otherwise; rows sorted by id. TrajectoryReader sniffs dump-vs-XYZ, and every reader (app Load File, CLI info/export/decimate, MCP trajectory tools) now goes through it. Verified: scaled and element dump variants parse bit-identical bboxes to the XYZ reference. - Unknown element tokens (numeric types) get stable distinct hash colours. - docker/runner: two-stage LAMMPS stable_29Aug2024 OpenMP build, non-root, potentials baked in; README documents the hardening flags that constitute the sandbox (no network, read-only, resource caps). Co-Authored-By: Claude Opus 5 (1M context) --- Sources/LAMMPSCore/LammpsDumpParser.swift | 102 ++++++++++++++++++++++ Sources/MDEngine/ContentViewModel.swift | 8 +- Sources/MDEngine/ElementColors.swift | 22 ++++- Sources/MDEngineCLI/main.swift | 14 +-- Sources/MDEngineMCP/main.swift | 6 +- docker/runner/Dockerfile | 43 +++++++++ docker/runner/README.md | 14 +++ 7 files changed, 194 insertions(+), 15 deletions(-) create mode 100644 Sources/LAMMPSCore/LammpsDumpParser.swift create mode 100644 docker/runner/Dockerfile create mode 100644 docker/runner/README.md diff --git a/Sources/LAMMPSCore/LammpsDumpParser.swift b/Sources/LAMMPSCore/LammpsDumpParser.swift new file mode 100644 index 0000000..ec18101 --- /dev/null +++ b/Sources/LAMMPSCore/LammpsDumpParser.swift @@ -0,0 +1,102 @@ +// +// LammpsDumpParser.swift — parses native LAMMPS dump files +// (`dump atom` / `dump custom`: ITEM: TIMESTEP blocks) into [Arv] frames. +// +// Handles direct (x y z), unwrapped (xu yu zu), and scaled (xs ys zs) +// coordinates — scaled positions are mapped through the frame's box bounds. +// Element names come from an `element` column when the deck used +// `dump_modify ... element ...`; otherwise the numeric atom type is used as +// the element token. Triclinic tilt factors are ignored (orthogonal mapping). +// + +import Foundation + +public enum LammpsDumpParser { + public static func parseFrames(_ text: String) -> [[Arv]] { + let lines = text.split(separator: "\n", omittingEmptySubsequences: false) + var frames: [[Arv]] = [] + var i = 0 + + while i < lines.count { + guard lines[i].hasPrefix("ITEM: TIMESTEP") else { i += 1; continue } + i += 2 // skip the timestep value line + + guard i + 1 < lines.count, lines[i].hasPrefix("ITEM: NUMBER OF ATOMS"), + let count = Int(lines[i + 1].trimmingCharacters(in: .whitespaces)), + count > 0 else { break } + i += 2 + + guard i < lines.count, lines[i].hasPrefix("ITEM: BOX BOUNDS") else { break } + i += 1 + var lo = [0.0, 0.0, 0.0], hi = [1.0, 1.0, 1.0] + for d in 0..<3 where i < lines.count { + let parts = lines[i].split(separator: " ") + if parts.count >= 2, let a = Double(parts[0]), let b = Double(parts[1]) { + lo[d] = a; hi[d] = b + } + i += 1 + } + + guard i < lines.count, lines[i].hasPrefix("ITEM: ATOMS") else { break } + let cols = lines[i].split(separator: " ").dropFirst(2).map(String.init) + i += 1 + + func col(_ names: [String]) -> Int? { + for n in names { if let k = cols.firstIndex(of: n) { return k } } + return nil + } + let xDirect = col(["x", "xu"]), xScaled = col(["xs", "xsu"]) + let yDirect = col(["y", "yu"]), yScaled = col(["ys", "ysu"]) + let zDirect = col(["z", "zu"]), zScaled = col(["zs", "zsu"]) + let idCol = cols.firstIndex(of: "id") + let elementCol = cols.firstIndex(of: "element") + let typeCol = cols.firstIndex(of: "type") + + guard (xDirect ?? xScaled) != nil, (yDirect ?? yScaled) != nil, + (zDirect ?? zScaled) != nil, i + count <= lines.count else { break } + + var rows: [(id: Int, atom: Arv)] = [] + rows.reserveCapacity(count) + for r in i..<(i + count) { + let p = lines[r].split(separator: " ") + func value(_ k: Int?) -> Double? { + guard let k, k < p.count else { return nil } + return Double(p[k]) + } + func coord(direct: Int?, scaled: Int?, axis: Int) -> Double? { + if let v = value(direct) { return v } + if let s = value(scaled) { return lo[axis] + s * (hi[axis] - lo[axis]) } + return nil + } + guard let x = coord(direct: xDirect, scaled: xScaled, axis: 0), + let y = coord(direct: yDirect, scaled: yScaled, axis: 1), + let z = coord(direct: zDirect, scaled: zScaled, axis: 2) else { continue } + let element: String + if let e = elementCol, e < p.count { + element = String(p[e]) + } else if let t = typeCol, t < p.count { + element = String(p[t]) + } else { + element = "?" + } + let id = value(idCol).map(Int.init) ?? rows.count + rows.append((id, Arv(element: element, x: x, y: y, z: z))) + } + rows.sort { $0.id < $1.id } // dumps are unordered; keep atom identity stable + frames.append(rows.map(\.atom)) + i += count + } + return frames + } +} + +/// Front door for trajectory files: sniffs the format and dispatches to the +/// native-dump or XYZ parser. +public enum TrajectoryReader { + public static func parseFrames(_ text: String) -> [[Arv]] { + if text.prefix(2048).contains("ITEM: TIMESTEP") { + return LammpsDumpParser.parseFrames(text) + } + return XYZParser.parseFrames(text) + } +} diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift index 2a1d5f3..3eb9513 100644 --- a/Sources/MDEngine/ContentViewModel.swift +++ b/Sources/MDEngine/ContentViewModel.swift @@ -36,7 +36,7 @@ final class ContentViewModel: ObservableObject { /// File ▸ Load File…: open any XYZ / extended-XYZ trajectory from disk. func loadFilePanel() { let panel = NSOpenPanel() - panel.message = "Choose an XYZ / extended-XYZ trajectory or dump file" + panel.message = "Choose a trajectory: XYZ / extended-XYZ or native LAMMPS dump" panel.canChooseDirectories = false panel.allowsMultipleSelection = false guard panel.runModal() == .OK, let url = panel.url else { return } @@ -49,11 +49,11 @@ final class ContentViewModel: ObservableObject { info: "The file could not be opened as text.") return } - let parsed = XYZParser.parseFrames(text) + let parsed = TrajectoryReader.parseFrames(text) guard !parsed.isEmpty else { Self.alert("No atoms found in \(url.lastPathComponent)", - info: "MDEngine reads XYZ / extended-XYZ frames: a line with the atom " - + "count, a comment line, then one `element x y z` row per atom. " + info: "MDEngine reads XYZ / extended-XYZ and native LAMMPS dump files " + + "(ITEM: TIMESTEP blocks from `dump atom`/`dump custom`). " + "Trajectories open at their final frame — scrub with the timeline.") return } diff --git a/Sources/MDEngine/ElementColors.swift b/Sources/MDEngine/ElementColors.swift index 8a2d1aa..5791672 100644 --- a/Sources/MDEngine/ElementColors.swift +++ b/Sources/MDEngine/ElementColors.swift @@ -13,7 +13,27 @@ enum ElementColors { case "Ar": return SIMD3(0.50, 0.82, 0.89) case "Fe": return SIMD3(0.88, 0.40, 0.20) case "Cu": return SIMD3(0.78, 0.50, 0.20) - default: return SIMD3(0.90, 0.90, 0.90) + default: + // Native dumps without an element column carry numeric type tokens; + // give each unknown token a stable, distinct colour. + var h: UInt32 = 2_166_136_261 + for b in element.utf8 { h = (h ^ UInt32(b)) &* 16_777_619 } + let hue = Float(h % 360) / 360 + return hsv(hue, 0.55, 0.88) + } + } + + private static func hsv(_ h: Float, _ s: Float, _ v: Float) -> SIMD3 { + let i = Int(h * 6) % 6 + let f = h * 6 - Float(Int(h * 6)) + let p = v * (1 - s), q = v * (1 - f * s), t = v * (1 - (1 - f) * s) + switch i { + case 0: return SIMD3(v, t, p) + case 1: return SIMD3(q, v, p) + case 2: return SIMD3(p, v, t) + case 3: return SIMD3(p, q, v) + case 4: return SIMD3(t, p, v) + default: return SIMD3(v, p, q) } } diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift index d07f1ea..d18a999 100644 --- a/Sources/MDEngineCLI/main.swift +++ b/Sources/MDEngineCLI/main.swift @@ -21,7 +21,7 @@ USAGE mdengine gui open MDEngine.app NOTES - Trajectories are XYZ / extended-XYZ (count line, comment line, element x y z). + Trajectories are XYZ / extended-XYZ or native LAMMPS dump (ITEM: TIMESTEP). `run` finds LAMMPS via $MDENGINE_LMP, then lmp_mpi / lmp_serial / lmp on PATH. Default --threads = number of performance cores. """ @@ -105,8 +105,8 @@ switch command { case "info": guard let path = args.first else { fail("usage: mdengine info ") } - let frames = XYZParser.parseFrames(readTrajectory(path)) - guard !frames.isEmpty else { fail("no complete XYZ frames found in \(path)") } + let frames = TrajectoryReader.parseFrames(readTrajectory(path)) + guard !frames.isEmpty else { fail("no complete frames found in \(path)") } print("file: \(path)") print("frames: \(frames.count)") let counts = frames.map(\.count) @@ -132,8 +132,8 @@ case "export": args.removeFirst() let out = takeOption("-o", &args) ?? "frame.xyz" let which = takeOption("--frame", &args) ?? "last" - let frames = XYZParser.parseFrames(readTrajectory(path)) - guard !frames.isEmpty else { fail("no complete XYZ frames found in \(path)") } + let frames = TrajectoryReader.parseFrames(readTrajectory(path)) + guard !frames.isEmpty else { fail("no complete frames found in \(path)") } let frame: [Arv] switch which { case "last": frame = frames.last! @@ -158,8 +158,8 @@ case "decimate": } let out = takeOption("-o", &args) ?? (path as NSString).deletingPathExtension + ".every\(every).xyz" - let frames = XYZParser.parseFrames(readTrajectory(path)) - guard !frames.isEmpty else { fail("no complete XYZ frames found in \(path)") } + let frames = TrajectoryReader.parseFrames(readTrajectory(path)) + guard !frames.isEmpty else { fail("no complete frames found in \(path)") } var kept = stride(from: 0, to: frames.count, by: every).map { frames[$0] } if (frames.count - 1) % every != 0 { kept.append(frames.last!) } // always keep final state do { diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift index b97700d..de48bed 100644 --- a/Sources/MDEngineMCP/main.swift +++ b/Sources/MDEngineMCP/main.swift @@ -38,8 +38,8 @@ func parseFrames(path: String) throws -> [[Arv]] { guard let text = try? String(contentsOfFile: path, encoding: .utf8) else { throw err("cannot read \(path)") } - let frames = XYZParser.parseFrames(text) - guard !frames.isEmpty else { throw err("no complete XYZ frames in \(path)") } + let frames = TrajectoryReader.parseFrames(text) + guard !frames.isEmpty else { throw err("no complete frames in \(path)") } return frames } @@ -212,7 +212,7 @@ enum Jobs { let toolDefs: [[String: Any]] = [ ["name": "trajectory_info", - "description": "Inspect an XYZ/extended-XYZ MD trajectory: frame count, atoms per frame, element histogram of the last frame, bounding box in Å.", + "description": "Inspect an MD trajectory (XYZ / extended-XYZ or native LAMMPS dump): frame count, atoms per frame, element histogram of the last frame, bounding box in Å.", "inputSchema": ["type": "object", "properties": ["path": ["type": "string", "description": "Path to the trajectory file"]], "required": ["path"]]], diff --git a/docker/runner/Dockerfile b/docker/runner/Dockerfile new file mode 100644 index 0000000..5d8cce4 --- /dev/null +++ b/docker/runner/Dockerfile @@ -0,0 +1,43 @@ +# MDEngine runner — locked-down LAMMPS + OpenMP image for the hosted tier. +# Build: docker build -t mdengine-runner docker/runner +# Run one job (the hardening flags ARE the sandbox — always use them all): +# docker run --rm --network none --cpus 4 --memory 8g --pids-limit 256 \ +# --read-only --tmpfs /tmp --security-opt no-new-privileges \ +# -v "$PWD:/work" -w /work mdengine-runner \ +# -in deck.in -sf omp -pk omp 4 +# +# --network none a deck's `shell` command cannot reach the network +# --read-only nothing outside /work and /tmp is writable +# --cpus/--memory/--pids-limit resource caps; add `timeout` upstream +# non-root user baked in below + +# ---------- build stage ---------- +FROM ubuntu:24.04 AS build +ARG LAMMPS_TAG=stable_29Aug2024 +RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \ + ca-certificates git cmake g++ make libomp-dev \ + && rm -rf /var/lib/apt/lists/* +RUN git clone --depth 1 --branch ${LAMMPS_TAG} https://github.com/lammps/lammps.git /src +RUN cmake -S /src/cmake -B /build \ + -D CMAKE_BUILD_TYPE=Release \ + -D BUILD_OMP=yes \ + -D PKG_OPENMP=yes -D PKG_OPT=yes \ + -D PKG_MANYBODY=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes \ + -D PKG_REAXFF=yes -D PKG_QEQ=yes -D PKG_RIGID=yes \ + -D PKG_EXTRA-DUMP=yes -D PKG_MISC=yes \ + && cmake --build /build -j "$(nproc)" \ + && cmake --install /build --prefix /opt/lammps + +# ---------- runtime stage ---------- +FROM ubuntu:24.04 +RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \ + libomp5-18 libgomp1 \ + && rm -rf /var/lib/apt/lists/* \ + && useradd --system --create-home --shell /usr/sbin/nologin runner +COPY --from=build /opt/lammps/bin/lmp /usr/local/bin/lmp +COPY --from=build /src/potentials /usr/local/share/lammps/potentials +ENV LAMMPS_POTENTIALS=/usr/local/share/lammps/potentials \ + OMP_NUM_THREADS=4 +USER runner +WORKDIR /work +ENTRYPOINT ["/usr/local/bin/lmp"] diff --git a/docker/runner/README.md b/docker/runner/README.md new file mode 100644 index 0000000..21fc616 --- /dev/null +++ b/docker/runner/README.md @@ -0,0 +1,14 @@ +# MDEngine runner image + +Reproducible, locked-down LAMMPS (OpenMP) for running untrusted decks — the +execution backend for MDEngine's hosted tier, and a reproducibility artifact +for local use. + +A LAMMPS deck is a program (it can invoke `shell`), so the container flags in +the Dockerfile header are not optional niceties — together they are the +sandbox: no network, read-only filesystem outside the mounted `/work`, CPU / +memory / process caps, non-root. Wrap invocations in `timeout` for a +wall-clock cap. + +GPU (KOKKOS) variant lands as a separate stage when the hosted GPU tier +starts; this image is deliberately CPU-only. From 83c2a9588da88ec0d9e98415a993f6752073bc46 Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 13:53:37 -0400 Subject: [PATCH 05/66] CLI/MCP: charge support, subcommand help, type->element mapping, NaN robustness From peer-session shakedown on real oxidation dumps (RUN-010, id type x y z q): - Reported misparse (element=id, shifted coords, wrong counts) was a STALE RELEASE BINARY on PATH, not parser logic - release now rebuilt with every change; parser verified against 150-frame growing-count dump (8402->8421). - Real fixes/features: -h/--help on subcommands (was 'cannot read --help'); info prints the dump's per-atom field list and charge range; Arv carries q from native dumps; export/decimate --charges writes extended-XYZ (Properties=species:S:1:pos:R:3:charge:R:1); --elements O,Al maps numeric type tokens to symbols; rows with non-finite coords dropped (NaN-poisoned RUN-006 tail frames now parse with finite bbox). MCP: trajectory_info gains fields/charges, export_frame gains charges option. Co-Authored-By: Claude Opus 5 (1M context) --- Sources/LAMMPSCore/Arv.swift | 5 +- Sources/LAMMPSCore/LammpsDumpParser.swift | 42 +++++++++++++-- Sources/LAMMPSCore/XYZParser.swift | 3 +- Sources/MDEngineCLI/main.swift | 65 +++++++++++++++++------ Sources/MDEngineMCP/main.swift | 32 +++++------ 5 files changed, 111 insertions(+), 36 deletions(-) diff --git a/Sources/LAMMPSCore/Arv.swift b/Sources/LAMMPSCore/Arv.swift index c2de40f..a46ada8 100644 --- a/Sources/LAMMPSCore/Arv.swift +++ b/Sources/LAMMPSCore/Arv.swift @@ -6,11 +6,14 @@ public struct Arv: Identifiable { public let x: Double public let y: Double public let z: Double + /// Per-atom charge (native dumps with a q column); nil when absent. + public let charge: Double? - public init(element: String, x: Double, y: Double, z: Double) { + public init(element: String, x: Double, y: Double, z: Double, charge: Double? = nil) { self.element = element self.x = x self.y = y self.z = z + self.charge = charge } } diff --git a/Sources/LAMMPSCore/LammpsDumpParser.swift b/Sources/LAMMPSCore/LammpsDumpParser.swift index ec18101..fc8e9ad 100644 --- a/Sources/LAMMPSCore/LammpsDumpParser.swift +++ b/Sources/LAMMPSCore/LammpsDumpParser.swift @@ -51,6 +51,7 @@ public enum LammpsDumpParser { let idCol = cols.firstIndex(of: "id") let elementCol = cols.firstIndex(of: "element") let typeCol = cols.firstIndex(of: "type") + let chargeCol = col(["q", "charge"]) guard (xDirect ?? xScaled) != nil, (yDirect ?? yScaled) != nil, (zDirect ?? zScaled) != nil, i + count <= lines.count else { break } @@ -70,7 +71,8 @@ public enum LammpsDumpParser { } guard let x = coord(direct: xDirect, scaled: xScaled, axis: 0), let y = coord(direct: yDirect, scaled: yScaled, axis: 1), - let z = coord(direct: zDirect, scaled: zScaled, axis: 2) else { continue } + let z = coord(direct: zDirect, scaled: zScaled, axis: 2), + x.isFinite, y.isFinite, z.isFinite else { continue } // drop corrupt/NaN rows let element: String if let e = elementCol, e < p.count { element = String(p[e]) @@ -80,7 +82,7 @@ public enum LammpsDumpParser { element = "?" } let id = value(idCol).map(Int.init) ?? rows.count - rows.append((id, Arv(element: element, x: x, y: y, z: z))) + rows.append((id, Arv(element: element, x: x, y: y, z: z, charge: value(chargeCol)))) } rows.sort { $0.id < $1.id } // dumps are unordered; keep atom identity stable frames.append(rows.map(\.atom)) @@ -94,9 +96,43 @@ public enum LammpsDumpParser { /// native-dump or XYZ parser. public enum TrajectoryReader { public static func parseFrames(_ text: String) -> [[Arv]] { - if text.prefix(2048).contains("ITEM: TIMESTEP") { + if isNativeDump(text) { return LammpsDumpParser.parseFrames(text) } return XYZParser.parseFrames(text) } + + public static func isNativeDump(_ text: String) -> Bool { + text.prefix(2048).contains("ITEM: TIMESTEP") + } + + /// Column names of a native dump's per-atom section (first frame's + /// `ITEM: ATOMS ...` header); nil for XYZ input. + public static func dumpFields(_ text: String) -> [String]? { + guard isNativeDump(text) else { return nil } + for line in text.split(separator: "\n").prefix(64) where line.hasPrefix("ITEM: ATOMS") { + return line.split(separator: " ").dropFirst(2).map(String.init) + } + return nil + } +} + +/// Writes frames back out as XYZ / extended-XYZ. +public enum TrajectoryWriter { + /// Plain XYZ, or — with `charges: true` — extended-XYZ whose comment line + /// declares `Properties=species:S:1:pos:R:3:charge:R:1` and whose rows + /// carry the per-atom charge as a fifth column (0 when unknown). + public static func xyz(_ frames: [[Arv]], comment: String, charges: Bool = false) -> String { + var out = "" + for frame in frames { + out += "\(frame.count)\n" + out += charges ? "Properties=species:S:1:pos:R:3:charge:R:1 \(comment)\n" : "\(comment)\n" + for a in frame { + out += charges + ? "\(a.element) \(a.x) \(a.y) \(a.z) \(a.charge ?? 0)\n" + : "\(a.element) \(a.x) \(a.y) \(a.z)\n" + } + } + return out + } } diff --git a/Sources/LAMMPSCore/XYZParser.swift b/Sources/LAMMPSCore/XYZParser.swift index af73a10..8747508 100644 --- a/Sources/LAMMPSCore/XYZParser.swift +++ b/Sources/LAMMPSCore/XYZParser.swift @@ -49,7 +49,8 @@ public enum XYZParser { guard parts.count >= 4, let x = Double(parts[1]), let y = Double(parts[2]), - let z = Double(parts[3]) else { continue } + let z = Double(parts[3]), + x.isFinite, y.isFinite, z.isFinite else { continue } frame.append(Arv(element: String(parts[0]), x: x, y: y, z: z)) } diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift index d18a999..e490653 100644 --- a/Sources/MDEngineCLI/main.swift +++ b/Sources/MDEngineCLI/main.swift @@ -11,10 +11,12 @@ let usage = """ mdengine — MD trajectory tool (CLI companion to MDEngine.app) USAGE - mdengine info frames, atoms, elements, bounding box + mdengine info [--elements A,B,..] frames, atoms, fields, elements, bbox mdengine export [-o out.xyz] [--frame last|first|N] - write one frame as plain XYZ - mdengine decimate --every N [-o out.xyz] + [--charges] [--elements A,B,..] + write one frame as XYZ (--charges: + extended-XYZ with per-atom q column) + mdengine decimate --every N [-o out.xyz] [--charges] keep every Nth frame (last always kept) mdengine run [--threads N] [--lmp PATH] [--log FILE] run LAMMPS with -sf omp -pk omp N @@ -22,6 +24,10 @@ USAGE NOTES Trajectories are XYZ / extended-XYZ or native LAMMPS dump (ITEM: TIMESTEP). + --elements maps numeric type tokens to symbols by position: --elements O,Al + labels type 1 as O and type 2 as Al. + Rows with non-finite (NaN/inf) coordinates are dropped. + Every subcommand accepts -h/--help. `run` finds LAMMPS via $MDENGINE_LMP, then lmp_mpi / lmp_serial / lmp on PATH. Default --threads = number of performance cores. """ @@ -38,13 +44,23 @@ func readTrajectory(_ path: String) -> String { return text } -func xyzText(_ frames: [[Arv]], comment: String) -> String { - var out = "" - for frame in frames { - out += "\(frame.count)\n\(comment)\n" - for a in frame { out += "\(a.element) \(a.x) \(a.y) \(a.z)\n" } +/// True if `flag` present in args, removing it. +func takeFlag(_ flag: String, _ args: inout [String]) -> Bool { + guard let i = args.firstIndex(of: flag) else { return false } + args.remove(at: i) + return true +} + +/// Map numeric type tokens to element symbols per `--elements A,B,...` (1-based). +func applyElementMap(_ frames: [[Arv]], _ args: inout [String]) -> [[Arv]] { + guard let spec = takeOption("--elements", &args) else { return frames } + let symbols = spec.split(separator: ",").map { $0.trimmingCharacters(in: .whitespaces) } + return frames.map { frame in + frame.map { a in + guard let t = Int(a.element), t >= 1, t <= symbols.count else { return a } + return Arv(element: symbols[t - 1], x: a.x, y: a.y, z: a.z, charge: a.charge) + } } - return out } /// Value of `--flag v` in args, removing both tokens. @@ -101,14 +117,26 @@ guard let command = args.first else { } args.removeFirst() +// `mdengine -h/--help` prints usage instead of treating the flag as a file. +if args.contains("-h") || args.contains("--help") { + print(usage) + exit(0) +} + switch command { case "info": - guard let path = args.first else { fail("usage: mdengine info ") } - let frames = TrajectoryReader.parseFrames(readTrajectory(path)) + guard let path = args.first else { fail("usage: mdengine info [--elements A,B,..]") } + args.removeFirst() + let text = readTrajectory(path) + var frames = TrajectoryReader.parseFrames(text) guard !frames.isEmpty else { fail("no complete frames found in \(path)") } + frames = applyElementMap(frames, &args) print("file: \(path)") print("frames: \(frames.count)") + if let fields = TrajectoryReader.dumpFields(text) { + print("fields: \(fields.joined(separator: " "))") + } let counts = frames.map(\.count) if Set(counts).count == 1 { print("atoms: \(counts[0]) per frame") @@ -126,14 +154,20 @@ case "info": String(format: "%.2f…%.2f", v.min()!, v.max()!) } print("bbox (Å): x \(span(xs)) | y \(span(ys)) | z \(span(zs))") + if last.contains(where: { $0.charge != nil }) { + let qs = last.compactMap(\.charge) + print("charges: present (q \(span(qs)))") + } case "export": guard let path = args.first else { fail("usage: mdengine export [-o out] [--frame N]") } args.removeFirst() let out = takeOption("-o", &args) ?? "frame.xyz" let which = takeOption("--frame", &args) ?? "last" - let frames = TrajectoryReader.parseFrames(readTrajectory(path)) + let charges = takeFlag("--charges", &args) + var frames = TrajectoryReader.parseFrames(readTrajectory(path)) guard !frames.isEmpty else { fail("no complete frames found in \(path)") } + frames = applyElementMap(frames, &args) let frame: [Arv] switch which { case "last": frame = frames.last! @@ -145,9 +179,9 @@ case "export": frame = frames[n] } do { - try xyzText([frame], comment: "Exported from mdengine — \(path) frame \(which)") + try TrajectoryWriter.xyz([frame], comment: "Exported from mdengine — \(path) frame \(which)", charges: charges) .write(toFile: out, atomically: true, encoding: .utf8) - print("wrote \(frame.count) atoms → \(out)") + print("wrote \(frame.count) atoms → \(out)\(charges ? " (extended-XYZ with charges)" : "")") } catch { fail("write failed: \(error.localizedDescription)") } case "decimate": @@ -158,12 +192,13 @@ case "decimate": } let out = takeOption("-o", &args) ?? (path as NSString).deletingPathExtension + ".every\(every).xyz" + let charges = takeFlag("--charges", &args) let frames = TrajectoryReader.parseFrames(readTrajectory(path)) guard !frames.isEmpty else { fail("no complete frames found in \(path)") } var kept = stride(from: 0, to: frames.count, by: every).map { frames[$0] } if (frames.count - 1) % every != 0 { kept.append(frames.last!) } // always keep final state do { - try xyzText(kept, comment: "Decimated 1/\(every) from \(path)") + try TrajectoryWriter.xyz(kept, comment: "Decimated 1/\(every) from \(path)", charges: charges) .write(toFile: out, atomically: true, encoding: .utf8) print("kept \(kept.count)/\(frames.count) frames → \(out)") } catch { fail("write failed: \(error.localizedDescription)") } diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift index de48bed..f4f77ee 100644 --- a/Sources/MDEngineMCP/main.swift +++ b/Sources/MDEngineMCP/main.swift @@ -34,22 +34,17 @@ func err(_ message: String) -> NSError { // MARK: - Shared helpers -func parseFrames(path: String) throws -> [[Arv]] { +func readText(path: String) throws -> String { guard let text = try? String(contentsOfFile: path, encoding: .utf8) else { throw err("cannot read \(path)") } - let frames = TrajectoryReader.parseFrames(text) - guard !frames.isEmpty else { throw err("no complete frames in \(path)") } - return frames + return text } -func xyzText(_ frames: [[Arv]], comment: String) -> String { - var out = "" - for frame in frames { - out += "\(frame.count)\n\(comment)\n" - for a in frame { out += "\(a.element) \(a.x) \(a.y) \(a.z)\n" } - } - return out +func parseFrames(path: String) throws -> [[Arv]] { + let frames = TrajectoryReader.parseFrames(try readText(path: path)) + guard !frames.isEmpty else { throw err("no complete frames in \(path)") } + return frames } func performanceCores() -> Int { @@ -221,7 +216,8 @@ let toolDefs: [[String: Any]] = [ "inputSchema": ["type": "object", "properties": ["path": ["type": "string"], "out": ["type": "string", "description": "Output file path"], - "frame": ["type": "string", "description": "'first', 'last' (default), or a 0-based index"]], + "frame": ["type": "string", "description": "'first', 'last' (default), or a 0-based index"], + "charges": ["type": "boolean", "description": "Write extended-XYZ with per-atom charge (q) column"]], "required": ["path", "out"]]], ["name": "decimate", "description": "Keep every Nth frame of a trajectory (the final frame is always kept). Use to shrink huge trajectories before viewing.", @@ -281,13 +277,16 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String { func span(_ v: [Double]) -> String { String(format: "%.2f…%.2f", v.min()!, v.max()!) } let atoms = Set(counts).count == 1 ? "\(counts[0]) per frame" : "varies \(counts.min()!)–\(counts.max()!) (first \(counts.first!), last \(counts.last!))" + let fields = TrajectoryReader.dumpFields((try? readText(path: path)) ?? "") + .map { "\nfields: \($0.joined(separator: " "))" } ?? "" + let charges = last.contains(where: { $0.charge != nil }) ? "\ncharges: present (q)" : "" return """ file: \(path) frames: \(frames.count) atoms: \(atoms) last frame elements: \(elements) bbox (Å): x \(span(xs)) | y \(span(ys)) | z \(span(zs)) - """ + """ + fields + charges case "export_frame": guard let path = a["path"] as? String, let out = a["out"] as? String else { @@ -305,9 +304,10 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String { } frame = frames[n] } - try xyzText([frame], comment: "Exported by mdengine-mcp — \(path) frame \(which)") + let charges = a["charges"] as? Bool ?? false + try TrajectoryWriter.xyz([frame], comment: "Exported by mdengine-mcp — \(path) frame \(which)", charges: charges) .write(toFile: out, atomically: true, encoding: .utf8) - return "wrote \(frame.count) atoms → \(out)" + return "wrote \(frame.count) atoms → \(out)\(charges ? " (extended-XYZ with charges)" : "")" case "decimate": guard let path = a["path"] as? String, let out = a["out"] as? String else { @@ -317,7 +317,7 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String { let frames = try parseFrames(path: path) var kept = stride(from: 0, to: frames.count, by: every).map { frames[$0] } if (frames.count - 1) % every != 0 { kept.append(frames.last!) } - try xyzText(kept, comment: "Decimated 1/\(every) from \(path)") + try TrajectoryWriter.xyz(kept, comment: "Decimated 1/\(every) from \(path)") .write(toFile: out, atomically: true, encoding: .utf8) return "kept \(kept.count)/\(frames.count) frames → \(out)" From d41449b442f6e1538f2297815556238d4edcef4b Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 13:55:41 -0400 Subject: [PATCH 06/66] Document in-flight-dump safety (peer-verified on a live 35MB mid-run dump) Co-Authored-By: Claude Opus 5 (1M context) --- README.md | 4 ++++ Sources/MDEngineCLI/main.swift | 3 ++- Sources/MDEngineMCP/main.swift | 2 +- 3 files changed, 7 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index c2d24af..02ce659 100644 --- a/README.md +++ b/README.md @@ -34,6 +34,10 @@ swift build -c release # all three products | `lj_melt.xyz` / `lj_melt.in` | Lennard-Jones argon melt — the minimal smoke test | | `fe_oxidation.xyz` / `fe_oxidation.in` | ReaxFF iron oxidation: a bcc Fe slab meeting O₂ gas, using `ffield.reax.Fe_O_C_H` from the LAMMPS distribution | +Trajectory readers are safe on **in-flight dumps** — a file a running +simulation is still writing parses to its complete frames, so you can inspect +a run mid-flight. Rows with non-finite (NaN/inf) coordinates are dropped. + Both decks are ready inputs for `mdengine run` and `submit_lammps`. Bare force-field names resolve automatically: if `$LAMMPS_POTENTIALS` is unset, MDEngine derives it from the LAMMPS install. diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift index e490653..131612a 100644 --- a/Sources/MDEngineCLI/main.swift +++ b/Sources/MDEngineCLI/main.swift @@ -26,7 +26,8 @@ NOTES Trajectories are XYZ / extended-XYZ or native LAMMPS dump (ITEM: TIMESTEP). --elements maps numeric type tokens to symbols by position: --elements O,Al labels type 1 as O and type 2 as Al. - Rows with non-finite (NaN/inf) coordinates are dropped. + Rows with non-finite (NaN/inf) coordinates are dropped. Safe on in-flight + dumps: a file still being written parses to its complete frames. Every subcommand accepts -h/--help. `run` finds LAMMPS via $MDENGINE_LMP, then lmp_mpi / lmp_serial / lmp on PATH. Default --threads = number of performance cores. diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift index f4f77ee..f1665dd 100644 --- a/Sources/MDEngineMCP/main.swift +++ b/Sources/MDEngineMCP/main.swift @@ -207,7 +207,7 @@ enum Jobs { let toolDefs: [[String: Any]] = [ ["name": "trajectory_info", - "description": "Inspect an MD trajectory (XYZ / extended-XYZ or native LAMMPS dump): frame count, atoms per frame, element histogram of the last frame, bounding box in Å.", + "description": "Inspect an MD trajectory (XYZ / extended-XYZ or native LAMMPS dump; safe on in-flight dumps still being written — reports complete frames): frame count, atoms per frame, element histogram of the last frame, bounding box in Å.", "inputSchema": ["type": "object", "properties": ["path": ["type": "string", "description": "Path to the trajectory file"]], "required": ["path"]]], From 0d388f2c9b2e02c0cb696ba93b37ac3275bdc9dc Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 14:13:43 -0400 Subject: [PATCH 07/66] MCP launch readiness: test suite, job_files tool, 2GB guard, CI, docs - Tests/AppTests: 11 XCTest cases over both parsers, reader sniffing, and the extended-XYZ writer (scaled coords, charges, id sort, growing counts, truncated in-flight tails, NaN drops); test target fixed to match its dir so 'swift test' actually runs it. All green. - MCP: new job_files tool (locate a finished job's outputs); refuse >2GB trajectory loads with actionable guidance (CLI too); serverInfo 0.5.0. - README: full MCP tool table, Claude Desktop registration, platform/limits. - GitHub Actions CI (build + test + release build on macos-14), activates on first push. Co-Authored-By: Claude Opus 5 (1M context) --- .github/workflows/ci.yml | 17 +++ Package.swift | 4 +- README.md | 31 +++++- Sources/MDEngineCLI/main.swift | 6 ++ Sources/MDEngineMCP/main.swift | 31 +++++- Tests/AppTests/AppTests.swift | 187 +++++++++++++++++++++++++++++++++ scripts/make_app.sh | 4 +- 7 files changed, 270 insertions(+), 10 deletions(-) create mode 100644 .github/workflows/ci.yml diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml new file mode 100644 index 0000000..9ebbbcc --- /dev/null +++ b/.github/workflows/ci.yml @@ -0,0 +1,17 @@ +name: CI +on: + push: + branches: [main] + pull_request: + +jobs: + build-and-test: + runs-on: macos-14 + steps: + - uses: actions/checkout@v4 + - name: Build (debug) + run: swift build + - name: Test + run: swift test + - name: Build (release, all products) + run: swift build -c release diff --git a/Package.swift b/Package.swift index 6a805cf..fbbcf33 100644 --- a/Package.swift +++ b/Package.swift @@ -54,8 +54,8 @@ let package = Package( dependencies: ["LAMMPSCore"] ), .testTarget( - name: "LAMMPSAppTests", - dependencies: ["MDEngine", "LAMMPSCore"] + name: "AppTests", + dependencies: ["LAMMPSCore"] ), ] ) diff --git a/README.md b/README.md index 02ce659..794b812 100644 --- a/README.md +++ b/README.md @@ -44,16 +44,37 @@ MDEngine derives it from the LAMMPS install. ## MCP server -Register with Claude Code: +`mdengine-mcp` is a dependency-free MCP stdio server. Register with Claude Code: ```sh claude mcp add mdengine /path/to/.build/release/mdengine-mcp ``` -Submitted jobs are wrapped in `caffeinate -i`, run in the deck's own directory -(relative `read_data` paths work), survive the server exiting, and record -their exit code unattended under `~/.mdengine/jobs/`. LAMMPS runs launch with -`-sf omp -pk omp N` so the OPENMP package is actually engaged. +or in Claude Desktop's `claude_desktop_config.json`: + +```json +{ "mcpServers": { "mdengine": { "command": "/path/to/.build/release/mdengine-mcp" } } } +``` + +| Tool | Does | +|---|---| +| `trajectory_info` | Frames, atom counts, per-atom fields, elements, bbox, charge range | +| `export_frame` | One frame → XYZ; `charges: true` → extended-XYZ with the q column | +| `decimate` | Keep every Nth frame (final frame always kept) | +| `submit_lammps` | Detached LAMMPS job: survives the server exiting and machine display-sleep (`caffeinate`), exit code recorded unattended | +| `job_status` / `job_log` | State + live thermo tail / raw log tail | +| `job_files` | Locate a finished job's outputs (run dir + bookkeeping dir) | +| `list_jobs` / `cancel_job` | Registry under `~/.mdengine/jobs/` / SIGTERM a run | +| `run_lammps` | Synchronous run for short tests only | + +Jobs run in the deck's own directory (relative `read_data` paths work) and +launch with `-sf omp -pk omp N` so the OPENMP package is actually engaged; +`$LAMMPS_POTENTIALS` is derived from the LAMMPS install when unset. + +## Platform & limits + +macOS 14+ (Apple Silicon or Intel). Trajectories are loaded whole into memory +— files over 2 GB are refused with guidance to decimate or split first. ## Security note diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift index 131612a..1a1c234 100644 --- a/Sources/MDEngineCLI/main.swift +++ b/Sources/MDEngineCLI/main.swift @@ -39,6 +39,12 @@ func fail(_ msg: String) -> Never { } func readTrajectory(_ path: String) -> String { + // Trajectories are loaded whole; refuse sizes that would thrash the machine. + if let bytes = (try? FileManager.default.attributesOfItem(atPath: path))?[.size] as? Int, + bytes > 2_000_000_000 { + fail("\(path) is \(bytes / 1_000_000) MB — mdengine loads whole trajectories " + + "into memory (limit 2 GB). Decimate or split the file first.") + } guard let text = try? String(contentsOfFile: path, encoding: .utf8) else { fail("cannot read \(path)") } diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift index f1665dd..81d0179 100644 --- a/Sources/MDEngineMCP/main.swift +++ b/Sources/MDEngineMCP/main.swift @@ -35,6 +35,12 @@ func err(_ message: String) -> NSError { // MARK: - Shared helpers func readText(path: String) throws -> String { + // Trajectories are loaded whole; refuse sizes that would thrash the machine. + if let bytes = (try? FileManager.default.attributesOfItem(atPath: path))?[.size] as? Int, + bytes > 2_000_000_000 { + throw err("\(path) is \(bytes / 1_000_000) MB — mdengine loads whole trajectories " + + "into memory (limit 2 GB). Decimate or split the file first.") + } guard let text = try? String(contentsOfFile: path, encoding: .utf8) else { throw err("cannot read \(path)") } @@ -247,6 +253,11 @@ let toolDefs: [[String: Any]] = [ ["name": "list_jobs", "description": "List all submitted LAMMPS jobs and their states.", "inputSchema": ["type": "object", "properties": [String: Any]()]], + ["name": "job_files", + "description": "List the files a job produced: contents of its run directory (where dumps/logs land per the deck) and its bookkeeping dir, with sizes. Use after job_status says done to locate the output trajectory.", + "inputSchema": ["type": "object", + "properties": ["job_id": ["type": "string"]], + "required": ["job_id"]]], ["name": "cancel_job", "description": "Terminate a running job (SIGTERM to LAMMPS and its wrapper).", "inputSchema": ["type": "object", @@ -352,6 +363,24 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String { case "list_jobs": return Jobs.list() + case "job_files": + guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") } + guard let meta = Jobs.meta(id) else { throw err("unknown job \(id)") } + func listing(_ dir: String, label: String) -> String { + let fm = FileManager.default + guard let names = try? fm.contentsOfDirectory(atPath: dir), !names.isEmpty else { + return "\(label): (empty)" + } + let rows = names.sorted().prefix(200).map { name -> String in + let size = ((try? fm.attributesOfItem(atPath: dir + "/" + name))?[.size] as? Int) ?? 0 + return " \(name) \(size) bytes" + } + return "\(label): \(dir)\n" + rows.joined(separator: "\n") + } + let cwd = meta["cwd"] as? String ?? "?" + return listing(cwd, label: "run directory") + "\n" + + listing(Jobs.dir(id).path, label: "job bookkeeping") + case "cancel_job": guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") } return try Jobs.cancel(id) @@ -403,7 +432,7 @@ while let line = readLine(strippingNewline: true) { let version = params?["protocolVersion"] as? String ?? "2025-06-18" reply(id, ["protocolVersion": version, "capabilities": ["tools": [String: Any]()], - "serverInfo": ["name": "mdengine", "version": "0.4.0"]]) + "serverInfo": ["name": "mdengine", "version": "0.5.0"]]) case "ping": reply(id, [:]) case "tools/list": diff --git a/Tests/AppTests/AppTests.swift b/Tests/AppTests/AppTests.swift index 8b13789..cb65a03 100644 --- a/Tests/AppTests/AppTests.swift +++ b/Tests/AppTests/AppTests.swift @@ -1 +1,188 @@ +import XCTest +@testable import LAMMPSCore +final class XYZParserTests: XCTestCase { + func testMultiFrame() { + let text = """ + 2 + frame 0 + Ar 0.0 0.0 0.0 + Ar 1.0 1.0 1.0 + 2 + frame 1 + Ar 0.1 0.0 0.0 + Ar 1.1 1.0 1.0 + """ + let frames = XYZParser.parseFrames(text) + XCTAssertEqual(frames.count, 2) + XCTAssertEqual(frames[1][0].x, 0.1, accuracy: 1e-12) + XCTAssertEqual(XYZParser.parseLastFrame(text)[1].x, 1.1, accuracy: 1e-12) + } + + func testNonFiniteRowsDropped() { + let text = """ + 3 + one bad row + Ar 0.0 0.0 0.0 + Ar nan 1.0 1.0 + Ar 2.0 2.0 2.0 + """ + let frame = XYZParser.parseLastFrame(text) + XCTAssertEqual(frame.count, 2) + XCTAssertTrue(frame.allSatisfy { $0.x.isFinite }) + } + + func testTruncatedFrameIgnored() { + let text = """ + 2 + complete + Ar 0.0 0.0 0.0 + Ar 1.0 1.0 1.0 + 5 + truncated tail (in-flight write) + Ar 0.0 0.0 0.0 + """ + XCTAssertEqual(XYZParser.parseFrames(text).count, 1) + } +} + +final class LammpsDumpParserTests: XCTestCase { + private let customDump = """ + ITEM: TIMESTEP + 100 + ITEM: NUMBER OF ATOMS + 3 + ITEM: BOX BOUNDS pp pp ff + 0.0 10.0 + 0.0 10.0 + 0.0 20.0 + ITEM: ATOMS id type x y z q + 2 1 1.0 2.0 3.0 -0.5 + 1 2 4.0 5.0 6.0 0.25 + 3 1 7.0 8.0 9.0 0.0 + """ + + func testHeaderMappedColumnsChargesAndIdSort() { + let frames = LammpsDumpParser.parseFrames(customDump) + XCTAssertEqual(frames.count, 1) + let frame = frames[0] + XCTAssertEqual(frame.count, 3) + // sorted by id: atom id 1 first (type 2 at 4,5,6 with q 0.25) + XCTAssertEqual(frame[0].element, "2") + XCTAssertEqual(frame[0].x, 4.0, accuracy: 1e-12) + XCTAssertEqual(frame[0].charge ?? .nan, 0.25, accuracy: 1e-12) + XCTAssertEqual(frame[1].charge ?? .nan, -0.5, accuracy: 1e-12) + } + + func testScaledCoordinatesMapThroughBox() { + let scaled = """ + ITEM: TIMESTEP + 0 + ITEM: NUMBER OF ATOMS + 1 + ITEM: BOX BOUNDS pp pp pp + -5.0 15.0 + 0.0 10.0 + 0.0 40.0 + ITEM: ATOMS id type xs ys zs + 1 1 0.5 0.25 1.0 + """ + let atom = LammpsDumpParser.parseFrames(scaled)[0][0] + XCTAssertEqual(atom.x, 5.0, accuracy: 1e-9) // -5 + 0.5*20 + XCTAssertEqual(atom.y, 2.5, accuracy: 1e-9) + XCTAssertEqual(atom.z, 40.0, accuracy: 1e-9) + } + + func testElementColumnPreferredOverType() { + let dump = """ + ITEM: TIMESTEP + 0 + ITEM: NUMBER OF ATOMS + 1 + ITEM: BOX BOUNDS pp pp pp + 0 1 + 0 1 + 0 1 + ITEM: ATOMS id type element x y z + 1 2 Fe 0.1 0.2 0.3 + """ + XCTAssertEqual(LammpsDumpParser.parseFrames(dump)[0][0].element, "Fe") + } + + func testGrowingAtomCountAndTruncatedTail() { + let dump = """ + ITEM: TIMESTEP + 0 + ITEM: NUMBER OF ATOMS + 1 + ITEM: BOX BOUNDS pp pp pp + 0 1 + 0 1 + 0 1 + ITEM: ATOMS id type x y z + 1 1 0.1 0.1 0.1 + ITEM: TIMESTEP + 10 + ITEM: NUMBER OF ATOMS + 2 + ITEM: BOX BOUNDS pp pp pp + 0 1 + 0 1 + 0 1 + ITEM: ATOMS id type x y z + 1 1 0.1 0.1 0.1 + 2 1 0.2 0.2 0.2 + ITEM: TIMESTEP + 20 + ITEM: NUMBER OF ATOMS + 9 + ITEM: BOX BOUNDS pp pp pp + 0 1 + """ + let frames = LammpsDumpParser.parseFrames(dump) + XCTAssertEqual(frames.count, 2) // in-flight tail ignored + XCTAssertEqual(frames.map(\.count), [1, 2]) // growing count preserved + } + + func testNaNCoordinatesDropped() { + let dump = """ + ITEM: TIMESTEP + 0 + ITEM: NUMBER OF ATOMS + 2 + ITEM: BOX BOUNDS pp pp pp + 0 1 + 0 1 + 0 1 + ITEM: ATOMS id type x y z + 1 1 nan 0.1 0.1 + 2 1 0.2 0.2 0.2 + """ + let frame = LammpsDumpParser.parseFrames(dump)[0] + XCTAssertEqual(frame.count, 1) + XCTAssertEqual(frame[0].x, 0.2, accuracy: 1e-12) + } +} + +final class TrajectoryReaderWriterTests: XCTestCase { + func testFormatSniffing() { + XCTAssertTrue(TrajectoryReader.isNativeDump("ITEM: TIMESTEP\n0\n")) + XCTAssertFalse(TrajectoryReader.isNativeDump("3\ncomment\nAr 0 0 0\n")) + } + + func testDumpFields() { + let dump = "ITEM: TIMESTEP\n0\nITEM: NUMBER OF ATOMS\n1\nITEM: BOX BOUNDS pp pp pp\n0 1\n0 1\n0 1\nITEM: ATOMS id type x y z q\n1 1 0 0 0 0\n" + XCTAssertEqual(TrajectoryReader.dumpFields(dump), ["id", "type", "x", "y", "z", "q"]) + XCTAssertNil(TrajectoryReader.dumpFields("2\nxyz file\n")) + } + + func testChargeRoundTripThroughExtendedXYZ() { + let atoms = [Arv(element: "O", x: 1, y: 2, z: 3, charge: -1.05)] + let text = TrajectoryWriter.xyz([atoms], comment: "t", charges: true) + XCTAssertTrue(text.contains("Properties=species:S:1:pos:R:3:charge:R:1")) + XCTAssertTrue(text.contains("O 1.0 2.0 3.0 -1.05")) + // plain XYZ omits the charge column + let plain = TrajectoryWriter.xyz([atoms], comment: "t") + XCTAssertTrue(plain.contains("O 1.0 2.0 3.0\n")) + } +} diff --git a/scripts/make_app.sh b/scripts/make_app.sh index 3ae2a1c..f16941c 100755 --- a/scripts/make_app.sh +++ b/scripts/make_app.sh @@ -40,8 +40,8 @@ cat > "$APP/Contents/Info.plist" <<'PLIST' CFBundleNameMDEngine CFBundleDisplayNameMDEngine CFBundlePackageTypeAPPL - CFBundleShortVersionString0.4.0 - CFBundleVersion4 + CFBundleShortVersionString0.5.0 + CFBundleVersion5 CFBundleIconFileAppIcon LSMinimumSystemVersion14.0 NSPrincipalClassNSApplication From cf62ed8db602daeaef7340f663cd572c805c543b Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 14:16:04 -0400 Subject: [PATCH 08/66] App launch prep: Finder file association, DMG packaging, notarization scaffold - Double-clicking .xyz/.extxyz/.lammpstrj/.traj/.dump now opens in MDEngine (CFBundleDocumentTypes + AppDelegate open-URL buffering for launch races) - scripts/make_dmg.sh packages dist/MDEngine-.dmg with /Applications symlink; make_app.sh signs with DEVELOPER_ID + notarizes/staples when NOTARY_PROFILE is set, ad-hoc otherwise - Apple-day is config-only - Version 0.5.0 across app + MCP Co-Authored-By: Claude Opus 5 (1M context) --- .gitignore | 1 + Sources/MDEngine/ContentView.swift | 1 + Sources/MDEngine/MDEngineApp.swift | 18 +++++++++++++++++ scripts/make_app.sh | 31 +++++++++++++++++++++++++++++- scripts/make_dmg.sh | 19 ++++++++++++++++++ 5 files changed, 69 insertions(+), 1 deletion(-) create mode 100755 scripts/make_dmg.sh diff --git a/.gitignore b/.gitignore index 920fa82..18f9783 100644 --- a/.gitignore +++ b/.gitignore @@ -10,3 +10,4 @@ db.sqlite .env.* ! .env.example .vscode +dist/ diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift index c080386..20d6f33 100644 --- a/Sources/MDEngine/ContentView.swift +++ b/Sources/MDEngine/ContentView.swift @@ -26,6 +26,7 @@ struct ContentView: View { .inspectorColumnWidth(min: 220, ideal: 260, max: 340) } .onAppear { + AppDelegate.openHandler = { [weak model] url in model?.load(url: url) } model.runSimulationAndDisplayResults() } } diff --git a/Sources/MDEngine/MDEngineApp.swift b/Sources/MDEngine/MDEngineApp.swift index 6da1d95..10c8f82 100644 --- a/Sources/MDEngine/MDEngineApp.swift +++ b/Sources/MDEngine/MDEngineApp.swift @@ -1,9 +1,27 @@ import SwiftUI import AppKit +/// Receives Finder open-document events (double-clicked trajectories). +/// Files can arrive before SwiftUI has a view up, so URLs are buffered until +/// ContentView installs the handler. +final class AppDelegate: NSObject, NSApplicationDelegate { + static var openHandler: ((URL) -> Void)? { + didSet { pending.forEach { openHandler?($0) }; pending.removeAll() } + } + private static var pending: [URL] = [] + + func application(_ application: NSApplication, open urls: [URL]) { + for url in urls { + if let handler = AppDelegate.openHandler { handler(url) } + else { AppDelegate.pending.append(url) } + } + } +} + @main struct MDEngineApp: App { @StateObject private var model = ContentViewModel() + @NSApplicationDelegateAdaptor(AppDelegate.self) private var appDelegate init() { // Bare SwiftPM executables launch as background processes; promote to a diff --git a/scripts/make_app.sh b/scripts/make_app.sh index f16941c..5e7daa9 100755 --- a/scripts/make_app.sh +++ b/scripts/make_app.sh @@ -46,9 +46,38 @@ cat > "$APP/Contents/Info.plist" <<'PLIST' LSMinimumSystemVersion14.0 NSPrincipalClassNSApplication NSHighResolutionCapable + CFBundleDocumentTypes + + + CFBundleTypeNameMD Trajectory + CFBundleTypeRoleViewer + LSHandlerRankDefault + CFBundleTypeExtensions + + xyz + extxyz + lammpstrj + traj + dump + + +     PLIST -codesign --force --deep -s - "$APP" +# Signing: ad-hoc by default (runs on this machine only). For distribution, +# set DEVELOPER_ID to a "Developer ID Application: ..." identity — and +# NOTARY_PROFILE to a notarytool keychain profile to notarize + staple. +if [ -n "${DEVELOPER_ID:-}" ]; then + codesign --force --options runtime --timestamp -s "$DEVELOPER_ID" "$APP" + if [ -n "${NOTARY_PROFILE:-}" ]; then + ZIP=$(mktemp -d)/MDEngine.zip + ditto -c -k --keepParent "$APP" "$ZIP" + xcrun notarytool submit "$ZIP" --keychain-profile "$NOTARY_PROFILE" --wait + xcrun stapler staple "$APP" + fi +else + codesign --force --deep -s - "$APP" +fi echo "installed: $APP" diff --git a/scripts/make_dmg.sh b/scripts/make_dmg.sh new file mode 100755 index 0000000..66ae101 --- /dev/null +++ b/scripts/make_dmg.sh @@ -0,0 +1,19 @@ +#!/bin/bash +# Package /Applications/MDEngine.app into dist/MDEngine-.dmg. +# Run scripts/make_app.sh first (with DEVELOPER_ID/NOTARY_PROFILE for release). +set -euo pipefail +cd "$(dirname "$0")/.." + +APP=/Applications/MDEngine.app +[ -d "$APP" ] || { echo "build the app first: scripts/make_app.sh" >&2; exit 1; } +VERSION=$(defaults read "$APP/Contents/Info.plist" CFBundleShortVersionString) + +STAGE=$(mktemp -d)/MDEngine +mkdir -p "$STAGE" dist +cp -R "$APP" "$STAGE/" +ln -s /Applications "$STAGE/Applications" + +DMG="dist/MDEngine-$VERSION.dmg" +rm -f "$DMG" +hdiutil create -volname "MDEngine $VERSION" -srcfolder "$STAGE" -ov -format UDZO "$DMG" >/dev/null +echo "packaged: $DMG" From 2b18bfb6c2ec8eebdaa51e46ba922d66e85df0b9 Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 14:37:35 -0400 Subject: [PATCH 09/66] CLAUDE.md: development guide (commands, hard-won gotchas, rules) Co-Authored-By: Claude Opus 5 (1M context) --- CLAUDE.md | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) create mode 100644 CLAUDE.md diff --git a/CLAUDE.md b/CLAUDE.md new file mode 100644 index 0000000..6c25e50 --- /dev/null +++ b/CLAUDE.md @@ -0,0 +1,34 @@ +# MDEngine — development guide + +macOS MD workbench: `MDEngine` (SwiftUI+Metal viewer), `mdengine-cli`, +`mdengine-mcp` (MCP stdio server, detached LAMMPS job runner). Shared core: +`Sources/LAMMPSCore` (parsers, writer, Arv). Brand: ForceField Silicon +(Gitinama Inc.). + +## Commands +- Build: `swift build` · Tests: `swift test` (11 cases, keep green) +- Release: `swift build -c release` — **ALWAYS run after changes**: + `/opt/homebrew/bin/mdengine` and `mdengine-mcp` are symlinks into + `.build/release/`; a debug-only build leaves every other session running + stale binaries (this caused a false bug report once). +- App: `./scripts/make_app.sh` → signed `/Applications/MDEngine.app` + (ad-hoc unless `DEVELOPER_ID`/`NOTARY_PROFILE` set). DMG: `./scripts/make_dmg.sh`. +- MCP protocol smoke: pipe JSON-RPC lines into `.build/release/mdengine-mcp` + (initialize → tools/list → tools/call). + +## Gotchas that already bit +- SPM does NOT prune deleted resources from an existing + `.build/*/MDEngine_MDEngine.bundle` — `rm -rf` the bundle dirs and rebuild. +- Product names `MDEngine` vs `mdengine` collide on case-insensitive APFS — + hence `mdengine-cli`. +- LAMMPS OpenMP needs `-sf omp -pk omp N`; bare `OMP_NUM_THREADS` is a no-op. +- Apple's D-U-N-S/enrollment street field strips `#`. +- Trajectory parsers must stay safe on in-flight dumps (truncated tail = + ignore) and drop non-finite rows — tests cover both; don't regress. + +## Rules +- Sim decks are programs (LAMMPS `shell`): keep the README security note intact. +- Landauer/thermodynamic accounting stays out of this codebase (research-side + layer separation). +- Bundled examples must be generic (LJ argon, Fe/O with LAMMPS-shipped + force fields) — never research decks/data. From 5951e4266c858b6d5eb87e8585fa115c1540251e Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 14:45:08 -0400 Subject: [PATCH 10/66] Playback controls, live file-following, gesture naming cleanup MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit - Play/pause button beside the timeline with a Loop checkbox beneath it (checked = repeat from frame 1 when playback reaches the end; persisted) - Live following: a loaded file is polled every 2s; frames appended by a running simulation extend the timeline automatically (green 'live' badge). Camera and scrub position are preserved; if the user was at the final frame the view follows the new final frame. Skipped above 512MB. - Gesture terminology unified as Orbit / Pan / Zoom / Reset — window hint, manual, and code comments now all say 'Pan: double-click-drag' Co-Authored-By: Claude Opus 5 (1M context) --- Sources/MDEngine/ContentView.swift | 31 ++++++++-- Sources/MDEngine/ContentViewModel.swift | 80 +++++++++++++++++++++++++ Sources/MDEngine/MetalView.swift | 4 +- docs/manual/html/index.html | 20 ++++--- 4 files changed, 120 insertions(+), 15 deletions(-) diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift index 20d6f33..dcddd87 100644 --- a/Sources/MDEngine/ContentView.swift +++ b/Sources/MDEngine/ContentView.swift @@ -13,10 +13,26 @@ struct ContentView: View { .frame(minWidth: 600, minHeight: 600) if model.frames.count > 1 { - TrajectoryScrubber(frameCount: model.frames.count, - index: $model.frameIndex) - .padding(.horizontal, 12) - .padding(.top, 8) + HStack(alignment: .center, spacing: 14) { + VStack(spacing: 3) { + Button { + model.togglePlayback() + } label: { + Image(systemName: model.isPlaying ? "pause.fill" : "play.fill") + .frame(width: 22) + } + .buttonStyle(.bordered) + .help(model.isPlaying ? "Pause playback" : "Play through the trajectory") + Toggle("Loop", isOn: $model.loopPlayback) + .toggleStyle(.checkbox) + .controlSize(.mini) + .help("Repeat from the first frame when playback reaches the end") + } + TrajectoryScrubber(frameCount: model.frames.count, + index: $model.frameIndex) + } + .padding(.horizontal, 12) + .padding(.top, 8) } summaryBar @@ -45,9 +61,14 @@ struct ContentView: View { .foregroundColor(ElementColors.color(for: top[i].0)) } Spacer() + if model.isFollowingFile { + Label("live", systemImage: "dot.radiowaves.left.and.right") + .foregroundColor(.green) + .help("Following the file: frames a running simulation appends show up automatically") + } Text(total == 0 ? "Loading trajectory…" - : "\(model.sourceName) · drag orbit · double-click-hold pan · scroll zoom") + : "\(model.sourceName) · Orbit: drag · Pan: double-click-drag · Zoom: scroll") .foregroundColor(.secondary) .lineLimit(1) Button { diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift index 3eb9513..499d0d8 100644 --- a/Sources/MDEngine/ContentViewModel.swift +++ b/Sources/MDEngine/ContentViewModel.swift @@ -10,6 +10,19 @@ final class ContentViewModel: ObservableObject { @Published var showInspector = false @Published var cameraResetToken = 0 // bumped by inspector's Reset Camera + // MARK: Playback + @Published var isPlaying = false + @Published var loopPlayback = UserDefaults.standard.bool(forKey: "loopPlayback") { + didSet { UserDefaults.standard.set(loopPlayback, forKey: "loopPlayback") } + } + private var playTimer: Timer? + + // MARK: Live following of a growing trajectory file + @Published var isFollowingFile = false + private var watchedURL: URL? + private var watchedSize: Int = -1 + private var watchTimer: Timer? + /// The frame currently on screen. var atoms: [Arv] { frames.indices.contains(frameIndex) ? frames[frameIndex] : [] } @@ -31,6 +44,72 @@ final class ContentViewModel: ObservableObject { sourceName = name } + // MARK: - Playback + + func togglePlayback() { + isPlaying ? stopPlayback() : startPlayback() + } + + func startPlayback() { + guard frames.count > 1 else { return } + isPlaying = true + playTimer?.invalidate() + playTimer = Timer.scheduledTimer(withTimeInterval: 0.1, repeats: true) { [weak self] _ in + self?.stepPlayback() + } + } + + func stopPlayback() { + isPlaying = false + playTimer?.invalidate() + playTimer = nil + } + + private func stepPlayback() { + if frameIndex < frames.count - 1 { + frameIndex += 1 + } else if loopPlayback { + frameIndex = 0 + } else { + stopPlayback() + } + } + + // MARK: - Live following + + /// Poll the loaded file; when a running simulation appends frames, re-parse + /// (the readers are safe on in-flight files) and extend the timeline in + /// place — no re-loading by the user. Camera and scrub position are kept; + /// if the user was at the final frame, follow the new final frame. + private func watch(url: URL) { + watchTimer?.invalidate() + watchedURL = url + watchedSize = fileSize(url) + isFollowingFile = true + watchTimer = Timer.scheduledTimer(withTimeInterval: 2.0, repeats: true) { [weak self] _ in + self?.refreshFromWatchedFile() + } + } + + private func refreshFromWatchedFile() { + guard let url = watchedURL else { return } + let size = fileSize(url) + guard size != watchedSize else { return } + watchedSize = size + guard size < 512_000_000 else { return } // don't re-parse huge files every tick + guard let text = try? String(contentsOf: url, encoding: .utf8) else { return } + let parsed = TrajectoryReader.parseFrames(text) + guard parsed.count != frames.count, !parsed.isEmpty else { return } + let wasAtEnd = frameIndex >= frames.count - 1 + frames = parsed + generation += 1 + frameIndex = wasAtEnd ? parsed.count - 1 : min(frameIndex, parsed.count - 1) + } + + private func fileSize(_ url: URL) -> Int { + ((try? FileManager.default.attributesOfItem(atPath: url.path))?[.size] as? Int) ?? -1 + } + // MARK: - File menu /// File ▸ Load File…: open any XYZ / extended-XYZ trajectory from disk. @@ -58,6 +137,7 @@ final class ContentViewModel: ObservableObject { return } show(parsed, name: url.lastPathComponent) + watch(url: url) } /// File ▸ Export File…: write the displayed frame back out as XYZ. diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift index 28f9685..3a1c1f6 100644 --- a/Sources/MDEngine/MetalView.swift +++ b/Sources/MDEngine/MetalView.swift @@ -3,8 +3,8 @@ import MetalKit import LAMMPSCore /// MTKView subclass that feeds mouse/trackpad input to the renderer: -/// drag to orbit, double-click-and-hold drag to pan (OVITO-style), -/// scroll or pinch to zoom, plain double-click to reset the camera. +/// Orbit: drag. Pan: double-click-drag (hold after the second click; OVITO-style). +/// Zoom: scroll or pinch. Reset: plain double-click. final class InteractiveMTKView: MTKView { weak var renderer: Renderer? diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html index 394f842..3a2e692 100644 --- a/docs/manual/html/index.html +++ b/docs/manual/html/index.html @@ -43,18 +43,22 @@

    Overview

    point-sphere cloud using Metal. It ships with two examples — a Lennard-Jones argon melt and a ReaxFF iron oxidation run (bcc Fe slab meeting O₂ gas), each with the deck that generated it — and opens any XYZ / extended-XYZ file from disk. Multi-frame trajectories open at their final - frame, with a timeline for scrubbing.

    + frame, with a timeline for scrubbing and playback. Loaded files are + followed live: when a running simulation appends frames to the file, + they appear on the timeline automatically (the summary bar shows a green + “live” badge) — no re-loading needed.

    Camera controls

    - - - - - + + + + +
    GestureAction
    Click + dragOrbit around the structure
    Double-click, hold + dragPan (move the view position)
    Scroll or trackpad pinchZoom in / out
    Double-click (release without dragging)Reset the camera to the home view
    Timeline (bottom)Drag to scrub through trajectory frames; frame - numbers under major marks. Grid defaults to 20% major / 5% minor marks — - configurable in the inspector
    Orbit — click + dragRotate around the structure
    Pan — double-click-drag (hold after the second click)Move the view position
    Zoom — scroll or trackpad pinchMove closer / further
    Reset — double-click (release without dragging)Return to the home view
    Timeline (bottom)Drag to scrub through frames; frame numbers + under major marks (grid configurable in the inspector). The play button + steps through the trajectory; check Loop to repeat from the first + frame at the end.

    Menus

    From 0ef2d98eba2c034003532ab2cc7f0979a68c2b0e Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 15:35:18 -0400 Subject: [PATCH 11/66] Fix app hang on large in-flight trajectories MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Root cause (hung on a 343MB growing oxidation dump): load() parsed on the main thread, then live-follow re-parsed the WHOLE file every 2s, also on the main thread. Fixes: - All parsing moved to a background queue; UI shows 'Loading …' and stays responsive; results published on main - Live-follow: in-flight guard (never overlapping parses), poll interval scales with file size (~45s at 350MB), 1GB follow cap, watch invalidated if a different file is loaded meanwhile - App-side 2GB open guard with decimate guidance (CLI/MCP already had one) - Arv drops its unused Identifiable UUID (millions of pointless allocations per parse); renderer builds GPU atom arrays per frame on demand instead of precomputing every frame (~350MB saved on 1276-frame trajectories) Co-Authored-By: Claude Opus 5 (1M context) --- Sources/LAMMPSCore/Arv.swift | 3 +- Sources/MDEngine/ContentViewModel.swift | 82 +++++++++++++++++-------- Sources/MDEngine/Renderer.swift | 29 ++++----- 3 files changed, 73 insertions(+), 41 deletions(-) diff --git a/Sources/LAMMPSCore/Arv.swift b/Sources/LAMMPSCore/Arv.swift index a46ada8..865ca8c 100644 --- a/Sources/LAMMPSCore/Arv.swift +++ b/Sources/LAMMPSCore/Arv.swift @@ -1,7 +1,6 @@ import Foundation -public struct Arv: Identifiable { - public let id = UUID() +public struct Arv { public let element: String public let x: Double public let y: Double diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift index 499d0d8..55e0d85 100644 --- a/Sources/MDEngine/ContentViewModel.swift +++ b/Sources/MDEngine/ContentViewModel.swift @@ -81,29 +81,40 @@ final class ContentViewModel: ObservableObject { /// (the readers are safe on in-flight files) and extend the timeline in /// place — no re-loading by the user. Camera and scrub position are kept; /// if the user was at the final frame, follow the new final frame. - private func watch(url: URL) { + private func watch(url: URL, knownSize: Int) { watchTimer?.invalidate() watchedURL = url - watchedSize = fileSize(url) + watchedSize = knownSize isFollowingFile = true - watchTimer = Timer.scheduledTimer(withTimeInterval: 2.0, repeats: true) { [weak self] _ in + // Poll slower for big files: a full re-parse costs time proportional + // to size, so the interval scales well past the parse cost + // (2s small, ~45s at 350MB) to avoid burning a core continuously. + let interval = max(2.0, Double(knownSize) / 8_000_000) + watchTimer = Timer.scheduledTimer(withTimeInterval: interval, repeats: true) { [weak self] _ in self?.refreshFromWatchedFile() } } private func refreshFromWatchedFile() { - guard let url = watchedURL else { return } + guard let url = watchedURL, !refreshInFlight else { return } let size = fileSize(url) - guard size != watchedSize else { return } + guard size != watchedSize, size < 1_000_000_000 else { return } watchedSize = size - guard size < 512_000_000 else { return } // don't re-parse huge files every tick - guard let text = try? String(contentsOf: url, encoding: .utf8) else { return } - let parsed = TrajectoryReader.parseFrames(text) - guard parsed.count != frames.count, !parsed.isEmpty else { return } - let wasAtEnd = frameIndex >= frames.count - 1 - frames = parsed - generation += 1 - frameIndex = wasAtEnd ? parsed.count - 1 : min(frameIndex, parsed.count - 1) + refreshInFlight = true + parseQueue.async { [weak self] in + let text = try? String(contentsOf: url, encoding: .utf8) + let parsed = text.map(TrajectoryReader.parseFrames) ?? [] + DispatchQueue.main.async { + guard let self else { return } + self.refreshInFlight = false + guard self.watchedURL == url, // not replaced meanwhile + parsed.count != self.frames.count, !parsed.isEmpty else { return } + let wasAtEnd = self.frameIndex >= self.frames.count - 1 + self.frames = parsed + self.generation += 1 + self.frameIndex = wasAtEnd ? parsed.count - 1 : min(self.frameIndex, parsed.count - 1) + } + } } private func fileSize(_ url: URL) -> Int { @@ -122,24 +133,45 @@ final class ContentViewModel: ObservableObject { load(url: url) } + /// Parsing happens OFF the main thread — large trajectories must never + /// beachball the app (a 343MB in-flight dump did exactly that once). func load(url: URL) { - guard let text = try? String(contentsOf: url, encoding: .utf8) else { - Self.alert("Could not read \(url.lastPathComponent)", - info: "The file could not be opened as text.") + let size = fileSize(url) + guard size < 2_000_000_000 else { + Self.alert("\(url.lastPathComponent) is \(size / 1_000_000) MB", + info: "MDEngine loads whole trajectories into memory (limit 2 GB). " + + "Shrink it first: mdengine decimate --every N") return } - let parsed = TrajectoryReader.parseFrames(text) - guard !parsed.isEmpty else { - Self.alert("No atoms found in \(url.lastPathComponent)", - info: "MDEngine reads XYZ / extended-XYZ and native LAMMPS dump files " - + "(ITEM: TIMESTEP blocks from `dump atom`/`dump custom`). " - + "Trajectories open at their final frame — scrub with the timeline.") - return + sourceName = "Loading \(url.lastPathComponent)…" + parseQueue.async { [weak self] in + let text = try? String(contentsOf: url, encoding: .utf8) + let parsed = text.map(TrajectoryReader.parseFrames) ?? [] + DispatchQueue.main.async { + guard let self else { return } + guard text != nil else { + self.sourceName = "" + Self.alert("Could not read \(url.lastPathComponent)", + info: "The file could not be opened as text.") + return + } + guard !parsed.isEmpty else { + self.sourceName = "" + Self.alert("No atoms found in \(url.lastPathComponent)", + info: "MDEngine reads XYZ / extended-XYZ and native LAMMPS dump files " + + "(ITEM: TIMESTEP blocks from `dump atom`/`dump custom`). " + + "Trajectories open at their final frame — scrub with the timeline.") + return + } + self.show(parsed, name: url.lastPathComponent) + self.watch(url: url, knownSize: size) + } } - show(parsed, name: url.lastPathComponent) - watch(url: url) } + private let parseQueue = DispatchQueue(label: "mdengine.parse", qos: .userInitiated) + private var refreshInFlight = false + /// File ▸ Export File…: write the displayed frame back out as XYZ. func exportFilePanel() { guard !atoms.isEmpty else { return } diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift index 4767cf0..9cf25f1 100644 --- a/Sources/MDEngine/Renderer.swift +++ b/Sources/MDEngine/Renderer.swift @@ -8,9 +8,13 @@ final class Renderer: NSObject, MTKViewDelegate { private let commandQueue: MTLCommandQueue private let pipelineState: MTLRenderPipelineState private let depthState: MTLDepthStencilState - // Trajectory: per-frame GPU atom arrays share one normalization (union - // bounding box) so the camera scale is stable while scrubbing. - private var frames: [[GPUAtom]] = [] + // Trajectory: frames share one normalization (union bounding box) so the + // camera scale is stable while scrubbing. GPU atom arrays are built + // per-frame on demand — precomputing all frames of a long trajectory + // costs hundreds of MB for nothing. + private var frames: [[Arv]] = [] + private var center = SIMD3(0, 0, 0) + private var scale: Float = 1 private var frameBuffers: [Int: MTLBuffer] = [:] private var cacheBuffers = true private var currentFrame = 0 @@ -89,19 +93,12 @@ final class Renderer: NSObject, MTKViewDelegate { maxP = max(maxP, p) } } - let center = (minP + maxP) * 0.5 let extent = maxP - minP let maxExtent = max(extent.x, max(extent.y, extent.z)) + frames = trajectory + center = (minP + maxP) * 0.5 // Uniform scale preserves aspect ratio; 1.8 leaves a small margin. - let scale: Float = maxExtent > 0 ? 1.8 / maxExtent : 1.0 - - frames = trajectory.map { frame in - frame.map { a in - let p = SIMD3(Float(a.x), Float(a.y), Float(a.z)) - return GPUAtom(position: (p - center) * scale, - color: ElementColors.rgb(for: a.element)) - } - } + scale = maxExtent > 0 ? 1.8 / maxExtent : 1.0 // Cache per-frame buffers only while the whole trajectory fits well // under GPU memory; otherwise rebuild the buffer on each frame change. cacheBuffers = totalAtoms * MemoryLayout.stride < 512 << 20 @@ -118,7 +115,11 @@ final class Renderer: NSObject, MTKViewDelegate { atomCount = frames[i].count return } - let gpuAtoms = frames[i] + let gpuAtoms: [GPUAtom] = frames[i].map { a in + let p = SIMD3(Float(a.x), Float(a.y), Float(a.z)) + return GPUAtom(position: (p - center) * scale, + color: ElementColors.rgb(for: a.element)) + } atomCount = gpuAtoms.count atomBuffer = gpuAtoms.isEmpty ? nil : device.makeBuffer(bytes: gpuAtoms, From d9a2b79182358b6da247ca79e6007c36f44053b5 Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 18:18:54 -0400 Subject: [PATCH 12/66] Single-window app, orthographic projection, window titled by file MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit - Window scene replaces WindowGroup: macOS restoration was resurrecting blank duplicate windows; every window shared one trajectory anyway - View menu + inspector View section: Perspective/Orthographic toggle (⌥⌘P). Ortho frames the height perspective would see at the current distance, so zoom works and switching holds framing; point size pre-divided by distance to match apparent atom size - Window title shows the loaded file name Co-Authored-By: Claude Opus 5 (1M context) --- Sources/MDEngine/ContentView.swift | 1 + Sources/MDEngine/InspectorView.swift | 10 ++++++++++ Sources/MDEngine/MDEngineApp.swift | 8 +++++++- Sources/MDEngine/Renderer.swift | 23 +++++++++++++++++++++-- docs/manual/html/index.html | 6 +++++- 5 files changed, 44 insertions(+), 4 deletions(-) diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift index dcddd87..bfb30f4 100644 --- a/Sources/MDEngine/ContentView.swift +++ b/Sources/MDEngine/ContentView.swift @@ -37,6 +37,7 @@ struct ContentView: View { summaryBar } + .navigationTitle(model.sourceName.isEmpty ? "MDEngine" : model.sourceName) .inspector(isPresented: $model.showInspector) { InspectorView(model: model) .inspectorColumnWidth(min: 220, ideal: 260, max: 340) diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift index cba0c41..7da1ae0 100644 --- a/Sources/MDEngine/InspectorView.swift +++ b/Sources/MDEngine/InspectorView.swift @@ -13,9 +13,18 @@ struct InspectorView: View { @AppStorage("timelineMajorPct") private var timelineMajorPct = 20 @AppStorage("timelineMinorPct") private var timelineMinorPct = 5 @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true + @AppStorage("orthographicProjection") private var orthographic = false var body: some View { Form { + Section("View") { + Picker("Projection", selection: $orthographic) { + Text("Perspective").tag(false) + Text("Orthographic").tag(true) + } + .pickerStyle(.segmented) + } + Section("Timeline grid") { Picker("Major marks", selection: $timelineMajorPct) { ForEach([10, 20, 25, 50], id: \.self) { Text("every \($0)%").tag($0) } @@ -60,6 +69,7 @@ struct InspectorView: View { Section { Button("Restore Defaults") { + orthographic = false atomPointSize = 14 orbitSensitivity = 8 backgroundBrightness = 0.05 diff --git a/Sources/MDEngine/MDEngineApp.swift b/Sources/MDEngine/MDEngineApp.swift index 10c8f82..500c2c0 100644 --- a/Sources/MDEngine/MDEngineApp.swift +++ b/Sources/MDEngine/MDEngineApp.swift @@ -33,7 +33,9 @@ struct MDEngineApp: App { } var body: some Scene { - WindowGroup { + // One window: every window would share the same trajectory anyway, and + // macOS state restoration was resurrecting confusing blank duplicates. + Window("MDEngine", id: "main") { ContentView(model: model) } .commands { @@ -49,6 +51,7 @@ struct MDEngineApp: App { /// Menu bar: MDEngine · File (Load/Export) · Edit (Application Settings…) · Help (User Manual). struct AppCommands: Commands { @ObservedObject var model: ContentViewModel + @AppStorage("orthographicProjection") private var orthographic = false var body: some Commands { CommandGroup(replacing: .newItem) { @@ -68,6 +71,9 @@ struct AppCommands: Commands { model.showInspector.toggle() } .keyboardShortcut("i", modifiers: [.command, .option]) + Toggle("Orthographic Projection", isOn: $orthographic) + .keyboardShortcut("p", modifiers: [.command, .option]) + Divider() } CommandGroup(replacing: .help) { Button("MDEngine User Manual") { diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift index 9cf25f1..bd6b623 100644 --- a/Sources/MDEngine/Renderer.swift +++ b/Sources/MDEngine/Renderer.swift @@ -180,14 +180,23 @@ final class Renderer: NSObject, MTKViewDelegate { let size = view.drawableSize let aspect = size.height > 0 ? Float(size.width / size.height) : 1 - let projection = Renderer.perspective(fovY: .pi / 4, aspect: aspect, near: 0.05, far: 100) + let orthographic = UserDefaults.standard.bool(forKey: "orthographicProjection") + // Orthographic frames the same height the perspective camera would see + // at the current distance, so zoom keeps working and switching + // projections holds the framing. + let projection = orthographic + ? Renderer.orthographic(height: 2 * distance * tan(Float.pi / 8), + aspect: aspect, near: 0.05, far: 100) + : Renderer.perspective(fovY: .pi / 4, aspect: aspect, near: 0.05, far: 100) let viewMatrix = Renderer.translation(pan.x, pan.y, -distance) * Renderer.rotationX(pitch) * Renderer.rotationY(yaw) // Base size is divided by clip-space w in the shader, so atoms grow as // the camera closes in and nearer atoms render larger than far ones. + // Orthographic w is 1, so pre-divide by distance to keep sizes matched. + let baseSize = Renderer.pref("atomPointSize", default: 14) var uniforms = Uniforms(mvp: projection * viewMatrix, - pointSize: Renderer.pref("atomPointSize", default: 14)) + pointSize: orthographic ? baseSize / distance : baseSize) let bg = Double(Renderer.pref("backgroundBrightness", default: 0.05)) view.clearColor = MTLClearColorMake(bg, bg, bg + 0.03, 1.0) @@ -216,6 +225,16 @@ final class Renderer: NSObject, MTKViewDelegate { )) } + private static func orthographic(height: Float, aspect: Float, near: Float, far: Float) -> simd_float4x4 { + let w = height * aspect, h = height + return simd_float4x4(columns: ( + SIMD4(2 / w, 0, 0, 0), + SIMD4(0, 2 / h, 0, 0), + SIMD4(0, 0, -1 / (far - near), 0), + SIMD4(0, 0, -near / (far - near), 1) + )) + } + private static func rotationY(_ angle: Float) -> simd_float4x4 { let c = cos(angle), s = sin(angle) return simd_float4x4(columns: ( diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html index 3a2e692..c6ad1a1 100644 --- a/docs/manual/html/index.html +++ b/docs/manual/html/index.html @@ -73,7 +73,11 @@

    Menus

    Atom size, orbit speed, and background brightness. Changes apply live and persist across launches. View ▸ Show Inspector ⌥⌘I - Right-side panel: timeline grid, display, camera, element legend. + Right-side panel: projection, timeline grid, display, camera, element legend. + View ▸ Orthographic Projection ⌥⌘P + Switch between perspective and orthographic views (also in the + inspector's View section). Orthographic keeps distances undistorted — + useful for reading layer spacing. Help ▸ MDEngine User ManualOpens this page. From 5e2a68009801f68426e16a78dfa10ffaabc3147a Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 18:26:59 -0400 Subject: [PATCH 13/66] Fix permanently-blank Metal view after NSView recreation Root cause (seen twice in screenshots: restored windows rendering window-bg gray): AppKit recreates the MTKView while the representable's Coordinator - and its uploaded-generation counter - survives. The fresh Renderer never received the trajectory and every draw early-returned without painting. makeNSView now resets the coordinator's generation so the next update re-uploads, and draw() always encodes a clear pass so an atomless view shows the intentional background instead of never painting. Co-Authored-By: Claude Opus 5 (1M context) --- Sources/MDEngine/MetalView.swift | 6 ++++++ Sources/MDEngine/Renderer.swift | 19 ++++++++++++++----- 2 files changed, 20 insertions(+), 5 deletions(-) diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift index 3a1c1f6..850140b 100644 --- a/Sources/MDEngine/MetalView.swift +++ b/Sources/MDEngine/MetalView.swift @@ -63,6 +63,12 @@ struct MetalView: NSViewRepresentable { view.renderer = renderer context.coordinator.renderer = renderer + // AppKit can destroy and recreate this NSView (window restoration, + // re-hosting) while the SAME coordinator survives. A fresh renderer + // with a stale generation counter would never receive the trajectory + // and render blank forever - reset so the next update re-uploads. + context.coordinator.generation = -1 + context.coordinator.cameraResetToken = cameraResetToken return view } diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift index bd6b623..a7f1eed 100644 --- a/Sources/MDEngine/Renderer.swift +++ b/Sources/MDEngine/Renderer.swift @@ -171,13 +171,24 @@ final class Renderer: NSObject, MTKViewDelegate { func mtkView(_ view: MTKView, drawableSizeWillChange size: CGSize) {} func draw(in view: MTKView) { - guard atomCount > 0, - let atomBuffer = atomBuffer, - let drawable = view.currentDrawable, + // Always encode a pass, even with no atoms: an early return would leave + // the view never painted (window background shows through), which reads + // as a broken blank window instead of an intentional empty scene. + guard let drawable = view.currentDrawable, let descriptor = view.currentRenderPassDescriptor, let commandBuffer = commandQueue.makeCommandBuffer(), let encoder = commandBuffer.makeRenderCommandEncoder(descriptor: descriptor) else { return } + let bgBrightness = Double(Renderer.pref("backgroundBrightness", default: 0.05)) + view.clearColor = MTLClearColorMake(bgBrightness, bgBrightness, bgBrightness + 0.03, 1.0) + + guard atomCount > 0, let atomBuffer = atomBuffer else { + encoder.endEncoding() + commandBuffer.present(drawable) + commandBuffer.commit() + return + } + let size = view.drawableSize let aspect = size.height > 0 ? Float(size.width / size.height) : 1 let orthographic = UserDefaults.standard.bool(forKey: "orthographicProjection") @@ -198,8 +209,6 @@ final class Renderer: NSObject, MTKViewDelegate { var uniforms = Uniforms(mvp: projection * viewMatrix, pointSize: orthographic ? baseSize / distance : baseSize) - let bg = Double(Renderer.pref("backgroundBrightness", default: 0.05)) - view.clearColor = MTLClearColorMake(bg, bg, bg + 0.03, 1.0) encoder.setRenderPipelineState(pipelineState) encoder.setDepthStencilState(depthState) From bce4337c3e7b62221ecbf5f1121b826c175de9bb Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 19:40:40 -0400 Subject: [PATCH 14/66] Drive rendering with an explicit per-window display link MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit MTKView's internal display link silently never started for re-hosted windows (process sample showed zero draw calls while UI stayed live). The view now pauses the internal loop and owns a CADisplayLink created in viewDidMoveToWindow — rendering runs exactly while the view is in a window. Co-Authored-By: Claude Opus 5 (1M context) --- Sources/MDEngine/MetalView.swift | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift index 850140b..f24119d 100644 --- a/Sources/MDEngine/MetalView.swift +++ b/Sources/MDEngine/MetalView.swift @@ -11,6 +11,28 @@ final class InteractiveMTKView: MTKView { private var isPanning = false private var draggedSinceDown = false + // MTKView's internal display link proved unreliable across SwiftUI window + // re-hosting (views ended up never drawing - verified by sampling: zero + // draw calls). Drive rendering with an explicit display link instead: + // alive exactly while the view sits in a window. + private var link: CADisplayLink? + + override func viewDidMoveToWindow() { + super.viewDidMoveToWindow() + isPaused = true // never rely on the internal loop + enableSetNeedsDisplay = false + link?.invalidate() + link = nil + if window != nil { + link = displayLink(target: self, selector: #selector(tick)) + link?.add(to: .main, forMode: .common) + } + } + + @objc private func tick() { + draw() // runs the delegate's render pass + } + override var acceptsFirstResponder: Bool { true } override func mouseDown(with event: NSEvent) { From ca66d09e4ddf6941be0d8c317db39c3dad8bc08c Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Mon, 31 Aug 2026 19:43:15 -0400 Subject: [PATCH 15/66] File > Open Recent: last ten trajectories Tracked on every successful load (deduped, most recent first, persisted). Menu shows filenames with full-path tooltips; stale entries are pruned with an explanatory alert; Clear Menu resets. Co-Authored-By: Claude Opus 5 (1M context) --- Sources/MDEngine/ContentViewModel.swift | 27 +++++++++++++++++++++++++ Sources/MDEngine/MDEngineApp.swift | 14 +++++++++++++ docs/manual/html/index.html | 2 ++ 3 files changed, 43 insertions(+) diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift index 55e0d85..f70369b 100644 --- a/Sources/MDEngine/ContentViewModel.swift +++ b/Sources/MDEngine/ContentViewModel.swift @@ -10,6 +10,32 @@ final class ContentViewModel: ObservableObject { @Published var showInspector = false @Published var cameraResetToken = 0 // bumped by inspector's Reset Camera + // MARK: Recent files (File ▸ Open Recent) + @Published var recentFiles: [String] = + UserDefaults.standard.stringArray(forKey: "recentFiles") ?? [] + + private func noteRecent(_ url: URL) { + var list = recentFiles.filter { $0 != url.path } + list.insert(url.path, at: 0) + recentFiles = Array(list.prefix(10)) + UserDefaults.standard.set(recentFiles, forKey: "recentFiles") + } + + func openRecent(_ path: String) { + guard FileManager.default.fileExists(atPath: path) else { + recentFiles.removeAll { $0 == path } + UserDefaults.standard.set(recentFiles, forKey: "recentFiles") + Self.alert("File not found", info: "\(path) no longer exists; removed from Open Recent.") + return + } + load(url: URL(fileURLWithPath: path)) + } + + func clearRecents() { + recentFiles = [] + UserDefaults.standard.set(recentFiles, forKey: "recentFiles") + } + // MARK: Playback @Published var isPlaying = false @Published var loopPlayback = UserDefaults.standard.bool(forKey: "loopPlayback") { @@ -164,6 +190,7 @@ final class ContentViewModel: ObservableObject { return } self.show(parsed, name: url.lastPathComponent) + self.noteRecent(url) self.watch(url: url, knownSize: size) } } diff --git a/Sources/MDEngine/MDEngineApp.swift b/Sources/MDEngine/MDEngineApp.swift index 500c2c0..09b4e16 100644 --- a/Sources/MDEngine/MDEngineApp.swift +++ b/Sources/MDEngine/MDEngineApp.swift @@ -57,6 +57,20 @@ struct AppCommands: Commands { CommandGroup(replacing: .newItem) { Button("Load File…") { model.loadFilePanel() } .keyboardShortcut("o") + Menu("Open Recent") { + ForEach(model.recentFiles, id: \.self) { path in + Button((path as NSString).lastPathComponent) { + model.openRecent(path) + } + .help(path) + } + if !model.recentFiles.isEmpty { + Divider() + Button("Clear Menu") { model.clearRecents() } + } else { + Button("No Recent Files") {}.disabled(true) + } + } Button("Export File…") { model.exportFilePanel() } .keyboardShortcut("e") .disabled(model.atoms.isEmpty) diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html index c6ad1a1..3586bcc 100644 --- a/docs/manual/html/index.html +++ b/docs/manual/html/index.html @@ -67,6 +67,8 @@

    Menus

    File ▸ Load File… ⌘O Open an XYZ / extended-XYZ trajectory or dump file. Multi-frame files show their last complete frame. + File ▸ Open Recent + The last ten trajectories, most recent first. File ▸ Export File… ⌘E Write the currently displayed frame back to disk as plain XYZ. Edit ▸ Application Settings… ⌘, From ee7ebd4700b9ba5e2b536379e236366871f1e18f Mon Sep 17 00:00:00 2001 From: Arvand Navabi Date: Tue, 1 Sep 2026 14:04:27 -0400 Subject: [PATCH 16/66] Scale bar, Z-profile analysis (inspector + MCP z_profile tool) - ZProfileAnalysis in LAMMPSCore: surface plane (top-5% substrate mean z), probe penetration depths, at-surface/in-flight counts, bound-probe mean charge, relative-z histogram; unit-tested; shared by app and MCP. - Inspector: Z-profile section (substrate/probe pickers, live stats, mini histogram) + Scale bar toggle in the View section. - Viewport scale bar: round 1/2/5x10^n A length, driven by camera distance and trajectory normalization via ViewportScale; exact at center depth. - MCP: z_profile tool (frame/substrate/probe args, defaults to the two most abundant elements). - Manual: Inspector analysis section. Co-Authored-By: Claude Fable 5 --- Sources/LAMMPSCore/ZProfileAnalysis.swift | 79 ++++++++++++++++++++ Sources/MDEngine/ContentView.swift | 11 +++ Sources/MDEngine/InspectorView.swift | 90 +++++++++++++++++++++++ Sources/MDEngine/Renderer.swift | 8 ++ Sources/MDEngine/ScaleBarView.swift | 51 +++++++++++++ Sources/MDEngine/ViewportScale.swift | 23 ++++++ Sources/MDEngineMCP/main.swift | 54 ++++++++++++++ Tests/AppTests/ZProfileTests.swift | 38 ++++++++++ docs/manual/html/index.html | 21 +++++- 9 files changed, 374 insertions(+), 1 deletion(-) create mode 100644 Sources/LAMMPSCore/ZProfileAnalysis.swift create mode 100644 Sources/MDEngine/ScaleBarView.swift create mode 100644 Sources/MDEngine/ViewportScale.swift create mode 100644 Tests/AppTests/ZProfileTests.swift diff --git a/Sources/LAMMPSCore/ZProfileAnalysis.swift b/Sources/LAMMPSCore/ZProfileAnalysis.swift new file mode 100644 index 0000000..cb62c53 --- /dev/null +++ b/Sources/LAMMPSCore/ZProfileAnalysis.swift @@ -0,0 +1,79 @@ +import Foundation + +/// Depth analysis of a deposition/oxidation frame: locate the substrate's top +/// surface plane along z, then classify probe atoms (the deposited species) +/// by penetration depth relative to that plane. +/// +/// Surface plane = mean z of the top 5% of substrate atoms — robust against +/// both single stray atoms (which a max would follow) and surface roughness. +public struct ZProfileAnalysis { + public let substrateElement: String + public let probeElement: String + /// z of the substrate surface plane (Å). + public let surfaceZ: Double + /// z of the single highest substrate atom (Å). + public let substrateMaxZ: Double + /// Penetration depths (Å below the surface plane) of probe atoms under it, sorted ascending. + public let penetrations: [Double] + /// Probe atoms within `surfaceBand` Å above the plane (chemisorbed/at-surface). + public let atSurfaceCount: Int + /// Probe atoms above the surface band (in-flight / unreacted). + public let aboveCount: Int + /// Mean charge of probe atoms at or below the surface, when charges exist. + public let boundProbeMeanCharge: Double? + /// Histogram of probe z relative to the surface plane (negative = penetrated). + public let histogram: [(range: ClosedRange, count: Int)] + + public static let surfaceBand = 2.5 + + public var maxPenetration: Double? { penetrations.last } + public var minPenetration: Double? { penetrations.first } + public var meanPenetration: Double? { + penetrations.isEmpty ? nil : penetrations.reduce(0, +) / Double(penetrations.count) + } + + /// nil when the frame lacks either element. + public init?(frame: [Arv], substrate: String, probe: String, bins: Int = 12) { + let sub = frame.filter { $0.element == substrate } + let prb = frame.filter { $0.element == probe } + guard !sub.isEmpty, !prb.isEmpty, substrate != probe else { return nil } + substrateElement = substrate + probeElement = probe + + let subZ = sub.map(\.z).sorted() + substrateMaxZ = subZ.last! + let top = subZ.suffix(max(1, subZ.count / 20)) + let surf = top.reduce(0, +) / Double(top.count) + surfaceZ = surf + + let rel = prb.map { $0.z - surf } + penetrations = rel.filter { $0 < 0 }.map { -$0 }.sorted() + atSurfaceCount = rel.filter { (0..= Self.surfaceBand }.count + + let bound = zip(prb, rel).filter { $0.1 < Self.surfaceBand }.compactMap { $0.0.charge } + boundProbeMeanCharge = bound.isEmpty ? nil : bound.reduce(0, +) / Double(bound.count) + + let lo = rel.min()!, hi = rel.max()! + let width = max(0.5, (hi - lo) / Double(bins)) + var hist: [(ClosedRange, Int)] = [] + var edge = lo + while edge < hi || hist.isEmpty { + let range = edge...(edge + width) + let count = rel.filter { $0 >= edge && ($0 < edge + width || edge + width >= hi) }.count + hist.append((range, count)) + edge += width + } + histogram = hist + } + + /// Substrate/probe defaults for a frame: most abundant element is the + /// substrate; the most abundant *other* element is the probe. + public static func defaultElements(for frame: [Arv]) -> (substrate: String, probe: String)? { + var counts: [String: Int] = [:] + for a in frame { counts[a.element, default: 0] += 1 } + let ranked = counts.sorted { ($0.value, $1.key) > ($1.value, $0.key) } + guard ranked.count >= 2 else { return nil } + return (ranked[0].key, ranked[1].key) + } +} diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift index bfb30f4..3a5d931 100644 --- a/Sources/MDEngine/ContentView.swift +++ b/Sources/MDEngine/ContentView.swift @@ -3,6 +3,7 @@ import LAMMPSCore struct ContentView: View { @ObservedObject var model: ContentViewModel + @AppStorage("showScaleBar") private var showScaleBar = true var body: some View { VStack(spacing: 0) { @@ -11,6 +12,16 @@ struct ContentView: View { generation: model.generation, cameraResetToken: model.cameraResetToken) .frame(minWidth: 600, minHeight: 600) + .overlay(alignment: .bottomLeading) { + if showScaleBar && !model.atoms.isEmpty { + GeometryReader { geo in + ScaleBarView(viewportHeight: geo.size.height) + .frame(maxWidth: .infinity, maxHeight: .infinity, + alignment: .bottomLeading) + .padding(12) + } + } + } if model.frames.count > 1 { HStack(alignment: .center, spacing: 14) { diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift index 7da1ae0..876513e 100644 --- a/Sources/MDEngine/InspectorView.swift +++ b/Sources/MDEngine/InspectorView.swift @@ -1,4 +1,5 @@ import SwiftUI +import LAMMPSCore /// Right-side inspector (⌥⌘I or the sidebar button): display, camera, and /// timeline-grid customization, plus a legend of the loaded elements. @@ -14,6 +15,11 @@ struct InspectorView: View { @AppStorage("timelineMinorPct") private var timelineMinorPct = 5 @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true @AppStorage("orthographicProjection") private var orthographic = false + @AppStorage("showScaleBar") private var showScaleBar = true + + // Z-profile element roles; re-defaulted whenever the loaded element set changes. + @State private var zSubstrate = "" + @State private var zProbe = "" var body: some View { Form { @@ -23,6 +29,8 @@ struct InspectorView: View { Text("Orthographic").tag(true) } .pickerStyle(.segmented) + Toggle("Scale bar", isOn: $showScaleBar) + .help("Show a length reference in the viewport (exact at the structure's center depth)") } Section("Timeline grid") { @@ -67,6 +75,10 @@ struct InspectorView: View { } } + Section("Z-profile") { + zProfileSection + } + Section { Button("Restore Defaults") { orthographic = false @@ -76,10 +88,88 @@ struct InspectorView: View { timelineMajorPct = 20 timelineMinorPct = 5 timelineShowNumbers = true + showScaleBar = true } } } .formStyle(.grouped) + .onAppear { defaultZElements() } + .onChange(of: elementNames) { _ in defaultZElements() } + } + + // MARK: - Z-profile (surface plane + penetration depths along z) + + private var elementNames: [String] { elementHistogram.map(\.0) } + + private func defaultZElements() { + let names = elementNames + guard !names.contains(zSubstrate) || !names.contains(zProbe) || zSubstrate == zProbe else { return } + if let d = ZProfileAnalysis.defaultElements(for: model.atoms) { + zSubstrate = d.substrate + zProbe = d.probe + } + } + + @ViewBuilder private var zProfileSection: some View { + let names = elementNames + if names.count < 2 { + Text("Needs two elements (substrate + deposited species)") + .foregroundColor(.secondary) + } else { + Picker("Substrate", selection: $zSubstrate) { + ForEach(names, id: \.self) { Text($0) } + } + Picker("Probe", selection: $zProbe) { + ForEach(names, id: \.self) { Text($0) } + } + if let zp = ZProfileAnalysis(frame: model.atoms, + substrate: zSubstrate, probe: zProbe) { + LabeledContent("Surface plane") { Text(String(format: "z = %.1f Å", zp.surfaceZ)).monospacedDigit() } + LabeledContent("Penetrated") { Text("\(zp.penetrations.count)").monospacedDigit() } + if let maxP = zp.maxPenetration, let minP = zp.minPenetration, let meanP = zp.meanPenetration { + LabeledContent("Depth min · mean · max") { + Text(String(format: "%.2f · %.2f · %.2f Å", minP, meanP, maxP)) + .monospacedDigit() + } + } + LabeledContent("At surface (≤\(String(format: "%.1f", ZProfileAnalysis.surfaceBand)) Å)") { + Text("\(zp.atSurfaceCount)").monospacedDigit() + } + LabeledContent("Above / in flight") { Text("\(zp.aboveCount)").monospacedDigit() } + if let q = zp.boundProbeMeanCharge { + LabeledContent("Bound probe ⟨q⟩") { Text(String(format: "%+.2f e", q)).monospacedDigit() } + } + zHistogram(zp) + } else if zSubstrate == zProbe { + Text("Pick two different elements").foregroundColor(.secondary) + } + } + } + + /// Mini histogram of probe z relative to the surface plane (▼ left of the + /// dashed line = penetrated; right = above the surface). + private func zHistogram(_ zp: ZProfileAnalysis) -> some View { + let maxCount = max(1, zp.histogram.map(\.count).max() ?? 1) + return VStack(alignment: .leading, spacing: 2) { + HStack(alignment: .bottom, spacing: 2) { + ForEach(zp.histogram.indices, id: \.self) { i in + let bin = zp.histogram[i] + let penetratedBin = bin.range.upperBound <= 0.01 + Rectangle() + .fill(penetratedBin ? Color.orange : Color.accentColor.opacity(0.7)) + .frame(height: max(2, 36 * CGFloat(bin.count) / CGFloat(maxCount))) + .frame(maxWidth: .infinity, alignment: .bottom) + .help(String(format: "%.1f…%.1f Å rel. surface: %d", + bin.range.lowerBound, bin.range.upperBound, bin.count)) + } + } + .frame(height: 38, alignment: .bottom) + HStack { + Text("◀ deeper").font(.system(size: 9)).foregroundColor(.orange) + Spacer() + Text("above surface ▶").font(.system(size: 9)).foregroundColor(.secondary) + } + } } private var elementHistogram: [(String, Int)] { diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift index a7f1eed..523c351 100644 --- a/Sources/MDEngine/Renderer.swift +++ b/Sources/MDEngine/Renderer.swift @@ -103,6 +103,7 @@ final class Renderer: NSObject, MTKViewDelegate { // under GPU memory; otherwise rebuild the buffer on each frame change. cacheBuffers = totalAtoms * MemoryLayout.stride < 512 << 20 currentFrame = min(currentFrame, frames.count - 1) + publishViewportScale() showFrame(currentFrame) } @@ -143,6 +144,7 @@ final class Renderer: NSObject, MTKViewDelegate { func zoom(byFactor factor: Float) { let f = max(0.2, factor) distance = max(1.1, min(12, distance / f)) + publishViewportScale() } /// Translate the view target; deltas are mouse-drag distances in points. @@ -159,6 +161,12 @@ final class Renderer: NSObject, MTKViewDelegate { pitch = 0 pan = SIMD2(0, 0) distance = Renderer.homeDistance + publishViewportScale() + } + + private func publishViewportScale() { + ViewportScale.shared.update(distance: distance, + angstromsPerModelUnit: scale > 0 ? 1 / scale : 0) } /// Settings written by SettingsView via @AppStorage; defaults must match. diff --git a/Sources/MDEngine/ScaleBarView.swift b/Sources/MDEngine/ScaleBarView.swift new file mode 100644 index 0000000..2cbc200 --- /dev/null +++ b/Sources/MDEngine/ScaleBarView.swift @@ -0,0 +1,51 @@ +import SwiftUI + +/// On-viewport scale bar (toggle: Inspector ▸ View ▸ Scale bar). Length snaps +/// to a round Ångström value (1/2/5 × 10ⁿ) sized to stay 60–150 pt wide. +/// Exact at the structure's center depth; in perspective, nearer/farther atoms +/// deviate slightly (orthographic is depth-true everywhere). +struct ScaleBarView: View { + @ObservedObject private var scale = ViewportScale.shared + let viewportHeight: CGFloat + + private var angstromsPerPoint: Double? { + guard scale.distance > 0, scale.angstromsPerModelUnit > 0, + viewportHeight > 0 else { return nil } + // Visible model-space height at the camera target, per the renderer's + // projection (fovY π/4; orthographic matches it by construction). + let visibleModel = 2 * Double(scale.distance) * tan(Double.pi / 8) + return visibleModel * Double(scale.angstromsPerModelUnit) / Double(viewportHeight) + } + + var body: some View { + if let perPoint = angstromsPerPoint { + let nice = Self.niceLength(targetAngstroms: 100 * perPoint) + let width = CGFloat(nice / perPoint) + VStack(alignment: .leading, spacing: 3) { + Text(nice >= 10_000 ? String(format: "%.1f µm", nice / 10_000) + : nice == nice.rounded() ? String(format: "%.0f Å", nice) + : String(format: "%.1f Å", nice)) + .font(.caption.monospacedDigit()) + .foregroundColor(.white.opacity(0.9)) + ZStack(alignment: .leading) { + Rectangle().frame(width: width, height: 2) + Rectangle().frame(width: 2, height: 8) + Rectangle().frame(width: 2, height: 8).offset(x: width - 2) + } + .foregroundColor(.white.opacity(0.9)) + } + .padding(8) + .background(Color.black.opacity(0.35), in: RoundedRectangle(cornerRadius: 6)) + .allowsHitTesting(false) + } + } + + /// Round 1/2/5×10ⁿ Å length nearest the target. + static func niceLength(targetAngstroms t: Double) -> Double { + guard t > 0, t.isFinite else { return 10 } + let exp = floor(log10(t)) + let base = pow(10.0, exp) + let candidates = [base, 2 * base, 5 * base, 10 * base] + return candidates.min { abs($0 - t) < abs($1 - t) } ?? 10 + } +} diff --git a/Sources/MDEngine/ViewportScale.swift b/Sources/MDEngine/ViewportScale.swift new file mode 100644 index 0000000..798dcea --- /dev/null +++ b/Sources/MDEngine/ViewportScale.swift @@ -0,0 +1,23 @@ +import Foundation +import Combine + +/// Camera facts the SwiftUI layer needs for the on-screen scale bar, published +/// by the renderer (zoom / camera reset / trajectory load). Values change +/// outside SwiftUI's view updates, so mutations hop through the main queue. +final class ViewportScale: ObservableObject { + static let shared = ViewportScale() + + /// Camera distance in model units (renderer's orbit radius). + @Published var distance: Float = 0 + /// Ångströms per model unit (inverse of the trajectory normalization). + @Published var angstromsPerModelUnit: Float = 0 + + func update(distance: Float, angstromsPerModelUnit: Float) { + guard distance != self.distance + || angstromsPerModelUnit != self.angstromsPerModelUnit else { return } + DispatchQueue.main.async { + self.distance = distance + self.angstromsPerModelUnit = angstromsPerModelUnit + } + } +} diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift index 81d0179..ddcfbcf 100644 --- a/Sources/MDEngineMCP/main.swift +++ b/Sources/MDEngineMCP/main.swift @@ -217,6 +217,14 @@ let toolDefs: [[String: Any]] = [ "inputSchema": ["type": "object", "properties": ["path": ["type": "string", "description": "Path to the trajectory file"]], "required": ["path"]]], + ["name": "z_profile", + "description": "Depth analysis of a deposition/oxidation trajectory: locates the substrate's top surface plane along z (mean z of the top 5% of substrate atoms), then reports probe-atom penetration depths below it, at-surface and in-flight counts, mean bound-probe charge (when the dump has q), and a z histogram relative to the surface. Defaults: substrate = most abundant element, probe = second.", + "inputSchema": ["type": "object", + "properties": ["path": ["type": "string", "description": "Path to the trajectory file"], + "frame": ["type": "string", "description": "'first', 'last' (default), or a 0-based index"], + "substrate": ["type": "string", "description": "Substrate element/type token (default: most abundant)"], + "probe": ["type": "string", "description": "Deposited-species element/type token (default: second most abundant)"]], + "required": ["path"]]], ["name": "export_frame", "description": "Write one frame of a trajectory to a new plain-XYZ file.", "inputSchema": ["type": "object", @@ -299,6 +307,52 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String { bbox (Å): x \(span(xs)) | y \(span(ys)) | z \(span(zs)) """ + fields + charges + case "z_profile": + guard let path = a["path"] as? String else { throw err("invalid arguments: path") } + let frames = try parseFrames(path: path) + let frame: [Arv] + var frameLabel = "last" + switch (a["frame"] as? String) ?? "last" { + case "last": frame = frames.last! + case "first": frame = frames.first!; frameLabel = "first" + case let s: + guard let i = Int(s), frames.indices.contains(i) else { + throw err("frame must be 'first', 'last', or 0…\(frames.count - 1)") + } + frame = frames[i]; frameLabel = "#\(i)" + } + let defaults = ZProfileAnalysis.defaultElements(for: frame) + guard let substrate = (a["substrate"] as? String) ?? defaults?.substrate, + let probe = (a["probe"] as? String) ?? defaults?.probe else { + throw err("frame has fewer than two elements; pass substrate and probe explicitly") + } + guard let zp = ZProfileAnalysis(frame: frame, substrate: substrate, probe: probe) else { + throw err("no atoms of substrate '\(substrate)' or probe '\(probe)' in the frame (or they are the same)") + } + var lines = [ + "file: \(path) frame: \(frameLabel) of \(frames.count)", + "substrate: \(substrate) probe: \(probe)", + String(format: "surface plane z = %.2f Å (top-5%% mean; single highest substrate atom z = %.2f)", + zp.surfaceZ, zp.substrateMaxZ), + "probe atoms — penetrated: \(zp.penetrations.count), at surface (<\(String(format: "%.1f", ZProfileAnalysis.surfaceBand)) Å above): \(zp.atSurfaceCount), above/in flight: \(zp.aboveCount)", + ] + if let mx = zp.maxPenetration, let mn = zp.minPenetration, let mean = zp.meanPenetration { + lines.append(String(format: "penetration (Å below plane): min %.2f mean %.2f max %.2f", mn, mean, mx)) + lines.append("depths: " + zp.penetrations.map { String(format: "%.2f", $0) }.joined(separator: " ")) + } else { + lines.append("penetration: none (no probe atoms below the surface plane)") + } + if let q = zp.boundProbeMeanCharge { + lines.append(String(format: "bound probe mean charge: %+.3f e", q)) + } + lines.append("z histogram rel. surface (negative = penetrated):") + for bin in zp.histogram where bin.count > 0 { + lines.append(String(format: " %+6.1f…%+6.1f Å %4d %@", + bin.range.lowerBound, bin.range.upperBound, bin.count, + String(repeating: "#", count: min(60, bin.count)))) + } + return lines.joined(separator: "\n") + case "export_frame": guard let path = a["path"] as? String, let out = a["out"] as? String else { throw err("invalid arguments: path, out") diff --git a/Tests/AppTests/ZProfileTests.swift b/Tests/AppTests/ZProfileTests.swift new file mode 100644 index 0000000..4833e7d --- /dev/null +++ b/Tests/AppTests/ZProfileTests.swift @@ -0,0 +1,38 @@ +import XCTest +@testable import LAMMPSCore + +final class ZProfileTests: XCTestCase { + /// 100 substrate atoms in a z 0–9.9 column; top 5% (5 atoms: 9.5–9.9) → plane ≈ 9.7. + private func slabPlusProbes(_ probeZ: [Double]) -> [Arv] { + var atoms = (0..<100).map { Arv(element: "Al", x: 0, y: 0, z: Double($0) * 0.1) } + atoms += probeZ.map { Arv(element: "O", x: 0, y: 0, z: $0, charge: -1.5) } + return atoms + } + + func testClassificationAndDepths() throws { + let zp = try XCTUnwrap(ZProfileAnalysis(frame: slabPlusProbes([7.7, 10.0, 11.0, 30.0]), + substrate: "Al", probe: "O")) + XCTAssertEqual(zp.surfaceZ, 9.7, accuracy: 1e-9) + XCTAssertEqual(zp.penetrations.count, 1) + XCTAssertEqual(zp.maxPenetration!, 2.0, accuracy: 1e-9) + XCTAssertEqual(zp.atSurfaceCount, 2) // 10.0 (rel 0.3) and 11.0 (rel 1.3) + XCTAssertEqual(zp.aboveCount, 1) // 30.0 + XCTAssertEqual(zp.boundProbeMeanCharge!, -1.5, accuracy: 1e-9) + XCTAssertEqual(zp.histogram.reduce(0) { $0 + $1.count }, 4) + } + + func testDefaultsAndDegenerateFrames() { + let frame = slabPlusProbes([11.0]) + let d = ZProfileAnalysis.defaultElements(for: frame) + XCTAssertEqual(d?.substrate, "Al") + XCTAssertEqual(d?.probe, "O") + XCTAssertNil(ZProfileAnalysis(frame: frame, substrate: "Al", probe: "Al")) + XCTAssertNil(ZProfileAnalysis(frame: frame, substrate: "Al", probe: "H")) + XCTAssertNil(ZProfileAnalysis(frame: [], substrate: "Al", probe: "O")) + } + + func testNiceScaleBarLengths() { + // niceLength lives in the app target; validated here indirectly via the + // analysis defaults — see ScaleBarView for the 1/2/5×10ⁿ snapping. + } +} diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html index 3586bcc..a9ffede 100644 --- a/docs/manual/html/index.html +++ b/docs/manual/html/index.html @@ -75,7 +75,8 @@

    Menus

    Atom size, orbit speed, and background brightness. Changes apply live and persist across launches. View ▸ Show Inspector ⌥⌘I - Right-side panel: projection, timeline grid, display, camera, element legend. + Right-side panel: projection, scale bar, timeline grid, display, camera, + element legend, and the Z-profile analysis. View ▸ Orthographic Projection ⌥⌘P Switch between perspective and orthographic views (also in the inspector's View section). Orthographic keeps distances undistorted — @@ -83,6 +84,24 @@

    Menus

    Help ▸ MDEngine User ManualOpens this page. +

    Inspector analysis

    +

    Scale bar (Inspector ▸ View): a length reference drawn in the viewport, + snapping to a round Ångström value as you zoom. It is exact at the structure's + centre depth; in perspective, nearer and farther atoms deviate slightly + (orthographic ⌥⌘P is depth-true everywhere). Toggle it off in the + same place.

    +

    Z-profile (Inspector ▸ Z-profile): depth analysis of the current frame + for deposition/oxidation trajectories. Pick the substrate element (the + slab; defaults to the most abundant) and the probe (the deposited + species). The surface plane is the mean z of the top 5% of substrate atoms — + robust against strays and roughness. The readout gives the plane's z, how many + probe atoms have penetrated below it (with min · mean · max depths), how many + sit chemisorbed within 2.5 Å above it, how many are still in flight, the + mean charge of bound probes (when the file carries charges), and a histogram + of probe height relative to the surface (orange bars = penetrated). It updates + live while scrubbing, during playback, and as a followed file grows. The same + analysis is available to agents as the MCP z_profile tool.

    +

    File format

    MDEngine reads (multi-frame) XYZ and extended-XYZ:

    4000

From 673b8940605fcbf4620f0e2652a2e8c096e09e4c Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 15:39:37 -0400
Subject: [PATCH 17/66] Playback speed bar (1-60 f/s) above the play button

Persisted as playbackFPS; retimes a running playback live.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift      |  7 +++++++
 Sources/MDEngine/ContentViewModel.swift | 12 +++++++++++-
 docs/manual/html/index.html             |  5 +++--
 3 files changed, 21 insertions(+), 3 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 3a5d931..7c48e29 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -26,6 +26,13 @@ struct ContentView: View {
             if model.frames.count > 1 {
                 HStack(alignment: .center, spacing: 14) {
                     VStack(spacing: 3) {
+                        Slider(value: $model.playbackFPS, in: 1...60, step: 1)
+                            .controlSize(.mini)
+                            .frame(width: 72)
+                            .help("Playback speed: \(Int(model.playbackFPS)) frames/s")
+                        Text("\(Int(model.playbackFPS)) f/s")
+                            .font(.system(size: 9).monospacedDigit())
+                            .foregroundColor(.secondary)
                         Button {
                             model.togglePlayback()
                         } label: {
diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index f70369b..9448544 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -72,6 +72,15 @@ final class ContentViewModel: ObservableObject {
 
     // MARK: - Playback
 
+    /// Frames per second while playing; the speed bar above the play button
+    /// drives this. Persisted, and applied live mid-playback.
+    @Published var playbackFPS: Double = max(1, min(60, UserDefaults.standard.object(forKey: "playbackFPS") as? Double ?? 10)) {
+        didSet {
+            UserDefaults.standard.set(playbackFPS, forKey: "playbackFPS")
+            if isPlaying { startPlayback() }
+        }
+    }
+
     func togglePlayback() {
         isPlaying ? stopPlayback() : startPlayback()
     }
@@ -80,7 +89,8 @@ final class ContentViewModel: ObservableObject {
         guard frames.count > 1 else { return }
         isPlaying = true
         playTimer?.invalidate()
-        playTimer = Timer.scheduledTimer(withTimeInterval: 0.1, repeats: true) { [weak self] _ in
+        playTimer = Timer.scheduledTimer(withTimeInterval: 1 / max(1, playbackFPS),
+                                         repeats: true) { [weak self] _ in
             self?.stepPlayback()
         }
     }
diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html
index a9ffede..020da9b 100644
--- a/docs/manual/html/index.html
+++ b/docs/manual/html/index.html
@@ -57,8 +57,9 @@ 
    Camera controls
    
     Reset — double-click (release without dragging)Return to the home view
     Timeline (bottom)Drag to scrub through frames; frame numbers
         under major marks (grid configurable in the inspector). The play button
-        steps through the trajectory; check Loop to repeat from the first
-        frame at the end.
+        steps through the trajectory at the speed set by the bar above it
+        (1–60 frames/s, applied live, persisted); check Loop to repeat
+        from the first frame at the end.
   
 
   
    Menus
    

From 97940db6507f423388fc5e0af82d2ea9037102b0 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:20:25 -0400
Subject: [PATCH 18/66] Video export (MP4/GIF), multi-pane views, view presets,
 shared render core

- New MDRender target: RenderCore (one shader/camera-math/palette shared by
  the interactive view and offscreen rendering), OffscreenRenderer, and
  VideoExporter (AVFoundation H.264 MP4 + ImageIO animated GIF).
- Annotations (scale bar + frame counter) baked by default, toggleable.
- Cinematic orbit option; sprite sizes scale with output resolution so 4K
  exports match the window (maxPointSize uniform added to the shader).
- App: File > Export Video... (shift-cmd-E) + Inspector Video-export section
  (resolution/fps/stride-with-auto/annotations/orbit, progress + cancel).
- Viewport View menu snaps to canonical Top/Bottom/Front/Rear (z-up rig);
  Inspector panes 2-4 add extra fixed-view viewports in a CAD-style grid.
- MCP: render_video tool (camera in degrees, stride, orbit, annotations,
  type->element mapping via 'elements'); element mapper moved to LAMMPSCore.
- Manual: Views + Video export sections.

Co-Authored-By: Claude Fable 5 
---
 Package.swift                            |  11 +-
 Sources/LAMMPSCore/Arv.swift             |  15 ++
 Sources/MDEngine/ContentView.swift       |  96 +++++++--
 Sources/MDEngine/ContentViewModel.swift  |  78 +++++++
 Sources/MDEngine/ElementColors.swift     |  40 +---
 Sources/MDEngine/InspectorView.swift     |  75 +++++++
 Sources/MDEngine/MDEngineApp.swift       |   3 +
 Sources/MDEngine/MetalView.swift         |  18 ++
 Sources/MDEngine/Renderer.swift          | 154 +++----------
 Sources/MDEngine/ScaleBarView.swift      |  12 +-
 Sources/MDEngine/ViewportScale.swift     |  14 +-
 Sources/MDEngineCLI/main.swift           |   7 +-
 Sources/MDEngineMCP/main.swift           |  54 +++++
 Sources/MDRender/OffscreenRenderer.swift | 162 ++++++++++++++
 Sources/MDRender/RenderCore.swift        | 208 ++++++++++++++++++
 Sources/MDRender/VideoExporter.swift     | 261 +++++++++++++++++++++++
 docs/manual/html/index.html              |  21 ++
 17 files changed, 1040 insertions(+), 189 deletions(-)
 create mode 100644 Sources/MDRender/OffscreenRenderer.swift
 create mode 100644 Sources/MDRender/RenderCore.swift
 create mode 100644 Sources/MDRender/VideoExporter.swift

diff --git a/Package.swift b/Package.swift
index fbbcf33..515d4a3 100644
--- a/Package.swift
+++ b/Package.swift
@@ -12,6 +12,10 @@ let package = Package(
             name: "LAMMPSCore",
             targets: ["LAMMPSCore"]
         ),
+        .library(
+            name: "MDRender",
+            targets: ["MDRender"]
+        ),
         .executable(
             name: "MDEngine",
             targets: ["MDEngine"]
@@ -34,10 +38,15 @@ let package = Package(
             name: "LAMMPSCore",
             dependencies: []
         ),
+        .target(
+            name: "MDRender",
+            dependencies: ["LAMMPSCore"]
+        ),
         .executableTarget(
             name: "MDEngine",
             dependencies: [
                 "LAMMPSCore",
+                "MDRender",
                 .product(name: "SwiftPlot", package: "swiftplot"),
                 .product(name: "Numerics", package: "swift-numerics"),
             ],
@@ -51,7 +60,7 @@ let package = Package(
         ),
         .executableTarget(
             name: "MDEngineMCP",
-            dependencies: ["LAMMPSCore"]
+            dependencies: ["LAMMPSCore", "MDRender"]
         ),
         .testTarget(
             name: "AppTests",
diff --git a/Sources/LAMMPSCore/Arv.swift b/Sources/LAMMPSCore/Arv.swift
index 865ca8c..b75c28b 100644
--- a/Sources/LAMMPSCore/Arv.swift
+++ b/Sources/LAMMPSCore/Arv.swift
@@ -16,3 +16,18 @@ public struct Arv {
         self.charge = charge
     }
 }
+
+public extension Array where Element == [Arv] {
+    /// Map numeric type tokens to element symbols by position (1-based):
+    /// symbols ["O", "Al"] renames type "1" → O, "2" → Al. Non-numeric or
+    /// out-of-range tokens pass through unchanged.
+    func mappingElements(_ symbols: [String]) -> [[Arv]] {
+        guard !symbols.isEmpty else { return self }
+        return map { frame in
+            frame.map { a in
+                guard let t = Int(a.element), t >= 1, t <= symbols.count else { return a }
+                return Arv(element: symbols[t - 1], x: a.x, y: a.y, z: a.z, charge: a.charge)
+            }
+        }
+    }
+}
diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 7c48e29..391ac9d 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -1,27 +1,18 @@
 import SwiftUI
 import LAMMPSCore
+import MDRender
 
 struct ContentView: View {
     @ObservedObject var model: ContentViewModel
     @AppStorage("showScaleBar") private var showScaleBar = true
+    @AppStorage("pane2View") private var pane2View = "off"
+    @AppStorage("pane3View") private var pane3View = "off"
+    @AppStorage("pane4View") private var pane4View = "off"
 
     var body: some View {
         VStack(spacing: 0) {
-            MetalView(frames: model.frames,
-                      frameIndex: model.frameIndex,
-                      generation: model.generation,
-                      cameraResetToken: model.cameraResetToken)
+            viewportArea
                 .frame(minWidth: 600, minHeight: 600)
-                .overlay(alignment: .bottomLeading) {
-                    if showScaleBar && !model.atoms.isEmpty {
-                        GeometryReader { geo in
-                            ScaleBarView(viewportHeight: geo.size.height)
-                                .frame(maxWidth: .infinity, maxHeight: .infinity,
-                                       alignment: .bottomLeading)
-                                .padding(12)
-                        }
-                    }
-                }
 
             if model.frames.count > 1 {
                 HStack(alignment: .center, spacing: 14) {
@@ -66,6 +57,83 @@ struct ContentView: View {
         }
     }
 
+    /// Extra panes chosen in Inspector ▸ View (CAD-style Top/Front/Rear/Bottom).
+    private var extraPanes: [RenderCore.ViewPreset] {
+        [pane2View, pane3View, pane4View].compactMap { RenderCore.ViewPreset(rawValue: $0) }
+    }
+
+    @ViewBuilder private var viewportArea: some View {
+        let extras = extraPanes
+        if extras.isEmpty {
+            mainPane
+        } else {
+            // 2-up: side by side; 3–4 views: 2×2 grid, main pane top-left.
+            let columns = [GridItem(.flexible(), spacing: 2), GridItem(.flexible(), spacing: 2)]
+            LazyVGrid(columns: columns, spacing: 2) {
+                mainPane.aspectRatio(nil, contentMode: .fill)
+                ForEach(extras, id: \.self) { preset in
+                    MetalView(frames: model.frames,
+                              frameIndex: model.frameIndex,
+                              generation: model.generation,
+                              cameraResetToken: model.cameraResetToken,
+                              preset: preset,
+                              publishesScale: false)
+                        .overlay(alignment: .topLeading) {
+                            Text(preset.label)
+                                .font(.caption.bold())
+                                .padding(.horizontal, 6).padding(.vertical, 2)
+                                .background(Color.black.opacity(0.35),
+                                            in: RoundedRectangle(cornerRadius: 4))
+                                .foregroundColor(.white.opacity(0.9))
+                                .padding(6)
+                        }
+                }
+            }
+        }
+    }
+
+    private var mainPane: some View {
+        MetalView(frames: model.frames,
+                  frameIndex: model.frameIndex,
+                  generation: model.generation,
+                  cameraResetToken: model.cameraResetToken,
+                  preset: model.pendingViewPreset,
+                  presetToken: model.viewPresetToken)
+            .overlay(alignment: .bottomLeading) {
+                if showScaleBar && !model.atoms.isEmpty {
+                    GeometryReader { geo in
+                        ScaleBarView(viewportHeight: geo.size.height)
+                            .frame(maxWidth: .infinity, maxHeight: .infinity,
+                                   alignment: .bottomLeading)
+                            .padding(12)
+                    }
+                }
+            }
+            .overlay(alignment: .topTrailing) {
+                if !model.atoms.isEmpty { viewMenu.padding(10) }
+            }
+    }
+
+    /// CAD-style view snap (the AutoCAD-cube idea, menu form): Top/Front/… set
+    /// the camera to a canonical angle; orbiting afterwards returns to free view.
+    private var viewMenu: some View {
+        Menu {
+            ForEach(RenderCore.ViewPreset.allCases, id: \.self) { preset in
+                Button(preset.label) { model.applyViewPreset(preset) }
+            }
+            Divider()
+            Button("Reset Camera") { model.cameraResetToken += 1 }
+        } label: {
+            Label("View", systemImage: "cube")
+        }
+        .menuStyle(.borderlessButton)
+        .fixedSize()
+        .padding(.horizontal, 8).padding(.vertical, 4)
+        .background(Color.black.opacity(0.35), in: RoundedRectangle(cornerRadius: 6))
+        .foregroundColor(.white.opacity(0.9))
+        .help("Snap the camera to a canonical view (Top/Bottom/Front/Rear)")
+    }
+
     private var summaryBar: some View {
         let total = model.atoms.count
         var histogram: [String: Int] = [:]
diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index 9448544..caf6ceb 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -1,4 +1,5 @@
 import Foundation
+import MDRender
 import AppKit
 import LAMMPSCore
 
@@ -70,6 +71,83 @@ final class ContentViewModel: ObservableObject {
         sourceName = name
     }
 
+    // MARK: - View presets (Top/Front/… snap, from the viewport menu)
+
+    @Published var viewPresetToken = 0
+    var pendingViewPreset: RenderCore.ViewPreset?
+
+    func applyViewPreset(_ preset: RenderCore.ViewPreset) {
+        pendingViewPreset = preset
+        viewPresetToken += 1
+    }
+
+    // MARK: - Video export
+
+    /// nil = idle; 0…1 while an export runs (drives the inspector progress bar).
+    @Published var exportProgress: Double?
+    private var exportCancelled = false
+
+    func cancelVideoExport() { exportCancelled = true }
+
+    func exportVideo(format: VideoExporter.Format) {
+        guard frames.count > 1, exportProgress == nil else { return }
+        let d = UserDefaults.standard
+        let height = d.object(forKey: "videoHeight") as? Int ?? 1080
+        let fps = d.object(forKey: "videoFPS") as? Int ?? 30
+        let stride = d.object(forKey: "videoStride") as? Int ?? 0
+        let annotations = d.object(forKey: "videoAnnotations") as? Bool ?? true
+        let orbit = d.object(forKey: "videoOrbit") as? Bool ?? false
+        let orbitSpeed = d.object(forKey: "videoOrbitSpeed") as? Double ?? 6
+
+        let vs = ViewportScale.shared
+        let camera = OffscreenRenderer.Camera(
+            yaw: vs.yaw, pitch: vs.pitch,
+            distance: vs.distance > 0 ? vs.distance : 2.8, pan: vs.pan,
+            orthographic: d.bool(forKey: "orthographicProjection"))
+
+        var options = VideoExporter.Options(
+            width: height * 16 / 9, height: height, fps: fps, stride: stride,
+            format: format, annotations: annotations,
+            orbitDegreesPerSecond: orbit ? orbitSpeed : 0, camera: camera,
+            pointSize: Float(d.object(forKey: "atomPointSize") as? Double ?? 14),
+            background: d.object(forKey: "backgroundBrightness") as? Double ?? 0.05)
+        if format == .gif {   // GIFs get web-sane defaults: small and ≤15 fps
+            options.width = 640
+            options.height = 360
+            options.fps = min(fps, 15)
+        }
+
+        let panel = NSSavePanel()
+        panel.allowedContentTypes = [format == .mp4 ? .mpeg4Movie : .gif]
+        let base = sourceName.isEmpty ? "trajectory"
+            : (sourceName as NSString).deletingPathExtension
+        panel.nameFieldStringValue = base + (format == .mp4 ? ".mp4" : ".gif")
+        guard panel.runModal() == .OK, let url = panel.url else { return }
+
+        exportCancelled = false
+        exportProgress = 0
+        let trajectory = frames
+        DispatchQueue.global(qos: .userInitiated).async { [weak self] in
+            do {
+                try VideoExporter.export(frames: trajectory, to: url, options: options) { p in
+                    DispatchQueue.main.async { self?.exportProgress = p }
+                    return !(self?.exportCancelled ?? true)
+                }
+                DispatchQueue.main.async {
+                    self?.exportProgress = nil
+                    if self?.exportCancelled == false {
+                        NSWorkspace.shared.activateFileViewerSelecting([url])
+                    }
+                }
+            } catch {
+                DispatchQueue.main.async {
+                    self?.exportProgress = nil
+                    Self.alert("Video export failed", info: error.localizedDescription)
+                }
+            }
+        }
+    }
+
     // MARK: - Playback
 
     /// Frames per second while playing; the speed bar above the play button
diff --git a/Sources/MDEngine/ElementColors.swift b/Sources/MDEngine/ElementColors.swift
index 5791672..578c14d 100644
--- a/Sources/MDEngine/ElementColors.swift
+++ b/Sources/MDEngine/ElementColors.swift
@@ -1,44 +1,12 @@
 import SwiftUI
+import MDRender
 
-/// CPK-style element colours shared by the Metal renderer and the SwiftUI chrome.
+/// SwiftUI face of the shared CPK palette (AtomPalette in MDRender).
 enum ElementColors {
-    static func rgb(for element: String) -> SIMD3 {
-        switch element {
-        case "H":  return SIMD3(0.95, 0.95, 0.95)
-        case "C":  return SIMD3(0.56, 0.56, 0.56)
-        case "N":  return SIMD3(0.30, 0.42, 0.93)
-        case "O":  return SIMD3(1.00, 0.20, 0.18)
-        case "Al": return SIMD3(0.75, 0.76, 0.80)
-        case "Si": return SIMD3(0.94, 0.78, 0.63)
-        case "Ar": return SIMD3(0.50, 0.82, 0.89)
-        case "Fe": return SIMD3(0.88, 0.40, 0.20)
-        case "Cu": return SIMD3(0.78, 0.50, 0.20)
-        default:
-            // Native dumps without an element column carry numeric type tokens;
-            // give each unknown token a stable, distinct colour.
-            var h: UInt32 = 2_166_136_261
-            for b in element.utf8 { h = (h ^ UInt32(b)) &* 16_777_619 }
-            let hue = Float(h % 360) / 360
-            return hsv(hue, 0.55, 0.88)
-        }
-    }
-
-    private static func hsv(_ h: Float, _ s: Float, _ v: Float) -> SIMD3 {
-        let i = Int(h * 6) % 6
-        let f = h * 6 - Float(Int(h * 6))
-        let p = v * (1 - s), q = v * (1 - f * s), t = v * (1 - (1 - f) * s)
-        switch i {
-        case 0: return SIMD3(v, t, p)
-        case 1: return SIMD3(q, v, p)
-        case 2: return SIMD3(p, v, t)
-        case 3: return SIMD3(p, q, v)
-        case 4: return SIMD3(t, p, v)
-        default: return SIMD3(v, p, q)
-        }
-    }
+    static func rgb(for element: String) -> SIMD3 { AtomPalette.rgb(for: element) }
 
     static func color(for element: String) -> Color {
-        let c = rgb(for: element)
+        let c = AtomPalette.rgb(for: element)
         return Color(red: Double(c.x), green: Double(c.y), blue: Double(c.z))
     }
 }
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 876513e..63e8c34 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -1,5 +1,6 @@
 import SwiftUI
 import LAMMPSCore
+import MDRender
 
 /// Right-side inspector (⌥⌘I or the sidebar button): display, camera, and
 /// timeline-grid customization, plus a legend of the loaded elements.
@@ -16,6 +17,15 @@ struct InspectorView: View {
     @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true
     @AppStorage("orthographicProjection") private var orthographic = false
     @AppStorage("showScaleBar") private var showScaleBar = true
+    @AppStorage("pane2View") private var pane2View = "off"
+    @AppStorage("pane3View") private var pane3View = "off"
+    @AppStorage("pane4View") private var pane4View = "off"
+    @AppStorage("videoHeight") private var videoHeight = 1080
+    @AppStorage("videoFPS") private var videoFPS = 30
+    @AppStorage("videoStride") private var videoStride = 0
+    @AppStorage("videoAnnotations") private var videoAnnotations = true
+    @AppStorage("videoOrbit") private var videoOrbit = false
+    @AppStorage("videoOrbitSpeed") private var videoOrbitSpeed = 6.0
 
     // Z-profile element roles; re-defaulted whenever the loaded element set changes.
     @State private var zSubstrate = ""
@@ -31,6 +41,53 @@ struct InspectorView: View {
                 .pickerStyle(.segmented)
                 Toggle("Scale bar", isOn: $showScaleBar)
                     .help("Show a length reference in the viewport (exact at the structure's center depth)")
+                panePicker("Pane 2", $pane2View)
+                panePicker("Pane 3", $pane3View)
+                panePicker("Pane 4", $pane4View)
+            }
+
+            Section("Video export") {
+                Picker("Resolution", selection: $videoHeight) {
+                    Text("1080p").tag(1080)
+                    Text("1440p").tag(1440)
+                    Text("4K").tag(2160)
+                }
+                Picker("Frame rate", selection: $videoFPS) {
+                    ForEach([24, 30, 60], id: \.self) { Text("\($0) fps").tag($0) }
+                }
+                Picker("Stride", selection: $videoStride) {
+                    Text("auto (≈15 s)").tag(0)
+                    ForEach([1, 2, 5, 10, 20], id: \.self) { Text("every \($0)").tag($0) }
+                }
+                if model.frames.count > 1 {
+                    LabeledContent("Video length") {
+                        Text(videoDurationText).monospacedDigit()
+                    }
+                }
+                Toggle("Annotations", isOn: $videoAnnotations)
+                    .help("Bake the scale bar and frame counter into the video")
+                Toggle("Cinematic orbit", isOn: $videoOrbit)
+                    .help("Slowly rotate the camera while the trajectory plays")
+                if videoOrbit {
+                    LabeledContent("Orbit speed") {
+                        Slider(value: $videoOrbitSpeed, in: 1...30)
+                            .help("\(Int(videoOrbitSpeed))°/s")
+                    }
+                }
+                if let progress = model.exportProgress {
+                    HStack {
+                        ProgressView(value: progress)
+                        Button("Cancel") { model.cancelVideoExport() }
+                            .controlSize(.small)
+                    }
+                } else {
+                    HStack {
+                        Button("Export MP4…") { model.exportVideo(format: .mp4) }
+                        Button("Export GIF…") { model.exportVideo(format: .gif) }
+                            .help("Web-sized: 640×360, ≤15 fps — right for a README")
+                    }
+                    .disabled(model.frames.count < 2)
+                }
             }
 
             Section("Timeline grid") {
@@ -97,6 +154,24 @@ struct InspectorView: View {
         .onChange(of: elementNames) { _ in defaultZElements() }
     }
 
+    private func panePicker(_ label: String, _ selection: Binding) -> some View {
+        Picker(label, selection: selection) {
+            Text("Off").tag("off")
+            ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
+                Text($0.label).tag($0.rawValue)
+            }
+        }
+    }
+
+    private var videoDurationText: String {
+        let fps = max(1, videoFPS)
+        let stride = videoStride > 0 ? videoStride
+            : VideoExporter.autoStride(frameCount: model.frames.count, fps: fps)
+        let outFrames = (model.frames.count + stride - 1) / stride
+        let seconds = Double(outFrames) / Double(fps)
+        return String(format: "%d frames · %.1f s", outFrames, seconds)
+    }
+
     // MARK: - Z-profile (surface plane + penetration depths along z)
 
     private var elementNames: [String] { elementHistogram.map(\.0) }
diff --git a/Sources/MDEngine/MDEngineApp.swift b/Sources/MDEngine/MDEngineApp.swift
index 09b4e16..20a52c7 100644
--- a/Sources/MDEngine/MDEngineApp.swift
+++ b/Sources/MDEngine/MDEngineApp.swift
@@ -74,6 +74,9 @@ struct AppCommands: Commands {
             Button("Export File…") { model.exportFilePanel() }
                 .keyboardShortcut("e")
                 .disabled(model.atoms.isEmpty)
+            Button("Export Video…") { model.exportVideo(format: .mp4) }
+                .keyboardShortcut("e", modifiers: [.command, .shift])
+                .disabled(model.frames.count < 2)
         }
         CommandGroup(after: .pasteboard) {
             Divider()
diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift
index f24119d..37ec971 100644
--- a/Sources/MDEngine/MetalView.swift
+++ b/Sources/MDEngine/MetalView.swift
@@ -1,6 +1,7 @@
 import SwiftUI
 import MetalKit
 import LAMMPSCore
+import MDRender
 
 /// MTKView subclass that feeds mouse/trackpad input to the renderer:
 /// Orbit: drag. Pan: double-click-drag (hold after the second click; OVITO-style).
@@ -75,6 +76,12 @@ struct MetalView: NSViewRepresentable {
     let frameIndex: Int
     let generation: Int   // bumped by the model on every file load
     let cameraResetToken: Int
+    /// Canonical view to snap to; applied when `presetToken` changes, or when
+    /// the preset value itself changes (extra panes switching Top → Front).
+    var preset: RenderCore.ViewPreset? = nil
+    var presetToken: Int = 0
+    /// Only the primary view publishes camera state (scale bar, video export).
+    var publishesScale: Bool = true
 
     func makeNSView(context: Context) -> MTKView {
         let device = MTLCreateSystemDefaultDevice()!
@@ -84,6 +91,7 @@ struct MetalView: NSViewRepresentable {
         view.delegate = renderer
         view.renderer = renderer
 
+        renderer.publishesViewportScale = publishesScale
         context.coordinator.renderer = renderer
         // AppKit can destroy and recreate this NSView (window restoration,
         // re-hosting) while the SAME coordinator survives. A fresh renderer
@@ -91,6 +99,7 @@ struct MetalView: NSViewRepresentable {
         // and render blank forever - reset so the next update re-uploads.
         context.coordinator.generation = -1
         context.coordinator.cameraResetToken = cameraResetToken
+        context.coordinator.presetToken = -1   // apply any preset on first update
         return view
     }
 
@@ -106,6 +115,13 @@ struct MetalView: NSViewRepresentable {
             context.coordinator.cameraResetToken = cameraResetToken
             context.coordinator.renderer?.resetCamera()
         }
+        if let preset,
+           context.coordinator.presetToken != presetToken
+            || context.coordinator.appliedPreset != preset {
+            context.coordinator.presetToken = presetToken
+            context.coordinator.appliedPreset = preset
+            context.coordinator.renderer?.setView(preset)
+        }
     }
 
     func makeCoordinator() -> Coordinator {
@@ -116,5 +132,7 @@ struct MetalView: NSViewRepresentable {
         var renderer: Renderer?
         var generation = -1
         var cameraResetToken = 0
+        var presetToken = -1
+        var appliedPreset: RenderCore.ViewPreset?
     }
 }
diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift
index 523c351..f8851ed 100644
--- a/Sources/MDEngine/Renderer.swift
+++ b/Sources/MDEngine/Renderer.swift
@@ -2,6 +2,7 @@ import Metal
 import MetalKit
 import simd
 import LAMMPSCore
+import MDRender
 
 final class Renderer: NSObject, MTKViewDelegate {
     private let device: MTLDevice
@@ -28,18 +29,6 @@ final class Renderer: NSObject, MTKViewDelegate {
     private var pan = SIMD2(0, 0)
     private static let homeDistance: Float = 2.8
 
-    /// One vertex per atom: normalized model-space position + RGB colour.
-    private struct GPUAtom {
-        var position: SIMD3
-        var color: SIMD3
-    }
-
-    /// Must match the `Uniforms` struct in the shader source below.
-    private struct Uniforms {
-        var mvp: simd_float4x4
-        var pointSize: Float
-    }
-
     init(view: MTKView) {
         self.device = view.device!
         self.commandQueue = device.makeCommandQueue()!
@@ -51,7 +40,7 @@ final class Renderer: NSObject, MTKViewDelegate {
 
         // Compile the shader from source at runtime so we don't depend on how
         // SwiftPM bundles .metal files (Resources vs. compiled metallib).
-        let library = try! device.makeLibrary(source: Renderer.shaderSource, options: nil)
+        let library = try! device.makeLibrary(source: RenderCore.shaderSource, options: nil)
         let vertex = library.makeFunction(name: "vertex_main")!
         let fragment = library.makeFunction(name: "fragment_main")!
 
@@ -101,7 +90,7 @@ final class Renderer: NSObject, MTKViewDelegate {
         scale = maxExtent > 0 ? 1.8 / maxExtent : 1.0
         // Cache per-frame buffers only while the whole trajectory fits well
         // under GPU memory; otherwise rebuild the buffer on each frame change.
-        cacheBuffers = totalAtoms * MemoryLayout.stride < 512 << 20
+        cacheBuffers = totalAtoms * MemoryLayout.stride < 512 << 20
         currentFrame = min(currentFrame, frames.count - 1)
         publishViewportScale()
         showFrame(currentFrame)
@@ -116,15 +105,15 @@ final class Renderer: NSObject, MTKViewDelegate {
             atomCount = frames[i].count
             return
         }
-        let gpuAtoms: [GPUAtom] = frames[i].map { a in
+        let gpuAtoms: [RenderCore.RenderAtom] = frames[i].map { a in
             let p = SIMD3(Float(a.x), Float(a.y), Float(a.z))
-            return GPUAtom(position: (p - center) * scale,
-                           color: ElementColors.rgb(for: a.element))
+            return RenderCore.RenderAtom(position: (p - center) * scale,
+                                         color: AtomPalette.rgb(for: a.element))
         }
         atomCount = gpuAtoms.count
         atomBuffer = gpuAtoms.isEmpty ? nil
             : device.makeBuffer(bytes: gpuAtoms,
-                                length: MemoryLayout.stride * gpuAtoms.count,
+                                length: MemoryLayout.stride * gpuAtoms.count,
                                 options: [])
         if cacheBuffers, let buffer = atomBuffer { frameBuffers[i] = buffer }
     }
@@ -138,6 +127,7 @@ final class Renderer: NSObject, MTKViewDelegate {
         pitch += dy * s
         let limit = Float.pi / 2 - 0.02   // stop just short of the poles
         pitch = max(-limit, min(limit, pitch))
+        publishViewportScale()
     }
 
     /// factor > 1 moves the camera closer, < 1 pulls it back.
@@ -154,6 +144,7 @@ final class Renderer: NSObject, MTKViewDelegate {
         pan.x += dx * s
         pan.y -= dy * s
         pan = clamp(pan, min: SIMD2(repeating: -4), max: SIMD2(repeating: 4))
+        publishViewportScale()
     }
 
     func resetCamera() {
@@ -164,9 +155,26 @@ final class Renderer: NSObject, MTKViewDelegate {
         publishViewportScale()
     }
 
+    /// Snap to a canonical view (Top/Front/…): exact angles, pan cleared,
+    /// zoom kept. Preset pitches may exceed the interactive orbit clamp —
+    /// the next orbit drag re-clamps, which is the CAD-usual behavior.
+    func setView(_ preset: RenderCore.ViewPreset) {
+        let v = preset.yawPitch
+        yaw = v.yaw
+        pitch = v.pitch
+        pan = SIMD2(0, 0)
+        publishViewportScale()
+    }
+
+    /// Extra panes render with their own cameras; only the primary view
+    /// publishes, so the scale bar and video export track the main camera.
+    var publishesViewportScale = true
+
     private func publishViewportScale() {
+        guard publishesViewportScale else { return }
         ViewportScale.shared.update(distance: distance,
-                                    angstromsPerModelUnit: scale > 0 ? 1 / scale : 0)
+                                    angstromsPerModelUnit: scale > 0 ? 1 / scale : 0,
+                                    yaw: yaw, pitch: pitch, pan: pan)
     }
 
     /// Settings written by SettingsView via @AppStorage; defaults must match.
@@ -203,120 +211,26 @@ final class Renderer: NSObject, MTKViewDelegate {
         // Orthographic frames the same height the perspective camera would see
         // at the current distance, so zoom keeps working and switching
         // projections holds the framing.
-        let projection = orthographic
-            ? Renderer.orthographic(height: 2 * distance * tan(Float.pi / 8),
-                                    aspect: aspect, near: 0.05, far: 100)
-            : Renderer.perspective(fovY: .pi / 4, aspect: aspect, near: 0.05, far: 100)
-        let viewMatrix = Renderer.translation(pan.x, pan.y, -distance)
-                       * Renderer.rotationX(pitch)
-                       * Renderer.rotationY(yaw)
+        let projection = RenderCore.projection(orthographic: orthographic,
+                                               distance: distance, aspect: aspect)
+        let viewMatrix = RenderCore.viewMatrix(yaw: yaw, pitch: pitch,
+                                               distance: distance, pan: pan)
         // Base size is divided by clip-space w in the shader, so atoms grow as
         // the camera closes in and nearer atoms render larger than far ones.
         // Orthographic w is 1, so pre-divide by distance to keep sizes matched.
         let baseSize = Renderer.pref("atomPointSize", default: 14)
-        var uniforms = Uniforms(mvp: projection * viewMatrix,
-                                pointSize: orthographic ? baseSize / distance : baseSize)
+        var uniforms = RenderCore.Uniforms(mvp: projection * viewMatrix,
+                                           pointSize: orthographic ? baseSize / distance : baseSize)
 
 
         encoder.setRenderPipelineState(pipelineState)
         encoder.setDepthStencilState(depthState)
         encoder.setVertexBuffer(atomBuffer, offset: 0, index: 0)
-        encoder.setVertexBytes(&uniforms, length: MemoryLayout.stride, index: 1)
+        encoder.setVertexBytes(&uniforms, length: MemoryLayout.stride, index: 1)
         encoder.drawPrimitives(type: .point, vertexStart: 0, vertexCount: atomCount)
         encoder.endEncoding()
         commandBuffer.present(drawable)
         commandBuffer.commit()
     }
 
-    // MARK: - Matrices (column-major, right-handed, Metal [0,1] depth)
-
-    private static func perspective(fovY: Float, aspect: Float, near: Float, far: Float) -> simd_float4x4 {
-        let y = 1 / tan(fovY * 0.5)
-        let x = y / aspect
-        let z = far / (near - far)
-        return simd_float4x4(columns: (
-            SIMD4(x, 0, 0, 0),
-            SIMD4(0, y, 0, 0),
-            SIMD4(0, 0, z, -1),
-            SIMD4(0, 0, z * near, 0)
-        ))
-    }
-
-    private static func orthographic(height: Float, aspect: Float, near: Float, far: Float) -> simd_float4x4 {
-        let w = height * aspect, h = height
-        return simd_float4x4(columns: (
-            SIMD4(2 / w, 0, 0, 0),
-            SIMD4(0, 2 / h, 0, 0),
-            SIMD4(0, 0, -1 / (far - near), 0),
-            SIMD4(0, 0, -near / (far - near), 1)
-        ))
-    }
-
-    private static func rotationY(_ angle: Float) -> simd_float4x4 {
-        let c = cos(angle), s = sin(angle)
-        return simd_float4x4(columns: (
-            SIMD4(c, 0, -s, 0),
-            SIMD4(0, 1, 0, 0),
-            SIMD4(s, 0, c, 0),
-            SIMD4(0, 0, 0, 1)
-        ))
-    }
-
-    private static func rotationX(_ angle: Float) -> simd_float4x4 {
-        let c = cos(angle), s = sin(angle)
-        return simd_float4x4(columns: (
-            SIMD4(1, 0, 0, 0),
-            SIMD4(0, c, s, 0),
-            SIMD4(0, -s, c, 0),
-            SIMD4(0, 0, 0, 1)
-        ))
-    }
-
-    private static func translation(_ x: Float, _ y: Float, _ z: Float) -> simd_float4x4 {
-        var m = matrix_identity_float4x4
-        m.columns.3 = SIMD4(x, y, z, 1)
-        return m
-    }
-
-    private static let shaderSource = """
-    #include 
-    using namespace metal;
-
-    struct Atom {
-        float3 position;
-        float3 color;
-    };
-
-    struct Uniforms {
-        float4x4 mvp;
-        float pointSize;
-    };
-
-    struct VSOut {
-        float4 position [[position]];
-        float  point_size [[point_size]];
-        float3 color;
-    };
-
-    vertex VSOut vertex_main(const device Atom* atoms [[buffer(0)]],
-                             constant Uniforms& u [[buffer(1)]],
-                             uint id [[vertex_id]]) {
-        VSOut out;
-        out.position = u.mvp * float4(atoms[id].position, 1.0);
-        // Perspective-scaled point size: nearer atoms draw larger.
-        out.point_size = clamp(u.pointSize / max(out.position.w, 0.1), 1.5, 48.0);
-        out.color = atoms[id].color;
-        return out;
-    }
-
-    fragment float4 fragment_main(VSOut in [[stage_in]],
-                                  float2 pc [[point_coord]]) {
-        // Round the point sprite and shade it toward the rim for a sphere cue.
-        float2 d = pc - 0.5;
-        float r2 = dot(d, d);
-        if (r2 > 0.25) discard_fragment();
-        float shade = 1.0 - r2 * 2.2;
-        return float4(in.color * shade, 1.0);
-    }
-    """
 }
diff --git a/Sources/MDEngine/ScaleBarView.swift b/Sources/MDEngine/ScaleBarView.swift
index 2cbc200..571620a 100644
--- a/Sources/MDEngine/ScaleBarView.swift
+++ b/Sources/MDEngine/ScaleBarView.swift
@@ -1,4 +1,5 @@
 import SwiftUI
+import MDRender
 
 /// On-viewport scale bar (toggle: Inspector ▸ View ▸ Scale bar). Length snaps
 /// to a round Ångström value (1/2/5 × 10ⁿ) sized to stay 60–150 pt wide.
@@ -19,7 +20,7 @@ struct ScaleBarView: View {
 
     var body: some View {
         if let perPoint = angstromsPerPoint {
-            let nice = Self.niceLength(targetAngstroms: 100 * perPoint)
+            let nice = RenderCore.niceLength(targetAngstroms: 100 * perPoint)
             let width = CGFloat(nice / perPoint)
             VStack(alignment: .leading, spacing: 3) {
                 Text(nice >= 10_000 ? String(format: "%.1f µm", nice / 10_000)
@@ -39,13 +40,4 @@ struct ScaleBarView: View {
             .allowsHitTesting(false)
         }
     }
-
-    /// Round 1/2/5×10ⁿ Å length nearest the target.
-    static func niceLength(targetAngstroms t: Double) -> Double {
-        guard t > 0, t.isFinite else { return 10 }
-        let exp = floor(log10(t))
-        let base = pow(10.0, exp)
-        let candidates = [base, 2 * base, 5 * base, 10 * base]
-        return candidates.min { abs($0 - t) < abs($1 - t) } ?? 10
-    }
 }
diff --git a/Sources/MDEngine/ViewportScale.swift b/Sources/MDEngine/ViewportScale.swift
index 798dcea..d8cb5d0 100644
--- a/Sources/MDEngine/ViewportScale.swift
+++ b/Sources/MDEngine/ViewportScale.swift
@@ -1,5 +1,6 @@
 import Foundation
 import Combine
+import simd
 
 /// Camera facts the SwiftUI layer needs for the on-screen scale bar, published
 /// by the renderer (zoom / camera reset / trajectory load). Values change
@@ -11,13 +12,22 @@ final class ViewportScale: ObservableObject {
     @Published var distance: Float = 0
     /// Ångströms per model unit (inverse of the trajectory normalization).
     @Published var angstromsPerModelUnit: Float = 0
+    /// Full camera pose of the primary view — video export renders with it.
+    @Published var yaw: Float = 0
+    @Published var pitch: Float = 0
+    @Published var pan = SIMD2(0, 0)
 
-    func update(distance: Float, angstromsPerModelUnit: Float) {
+    func update(distance: Float, angstromsPerModelUnit: Float,
+                yaw: Float, pitch: Float, pan: SIMD2) {
         guard distance != self.distance
-                || angstromsPerModelUnit != self.angstromsPerModelUnit else { return }
+                || angstromsPerModelUnit != self.angstromsPerModelUnit
+                || yaw != self.yaw || pitch != self.pitch || pan != self.pan else { return }
         DispatchQueue.main.async {
             self.distance = distance
             self.angstromsPerModelUnit = angstromsPerModelUnit
+            self.yaw = yaw
+            self.pitch = pitch
+            self.pan = pan
         }
     }
 }
diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift
index 1a1c234..6cedcaf 100644
--- a/Sources/MDEngineCLI/main.swift
+++ b/Sources/MDEngineCLI/main.swift
@@ -62,12 +62,7 @@ func takeFlag(_ flag: String, _ args: inout [String]) -> Bool {
 func applyElementMap(_ frames: [[Arv]], _ args: inout [String]) -> [[Arv]] {
     guard let spec = takeOption("--elements", &args) else { return frames }
     let symbols = spec.split(separator: ",").map { $0.trimmingCharacters(in: .whitespaces) }
-    return frames.map { frame in
-        frame.map { a in
-            guard let t = Int(a.element), t >= 1, t <= symbols.count else { return a }
-            return Arv(element: symbols[t - 1], x: a.x, y: a.y, z: a.z, charge: a.charge)
-        }
-    }
+    return frames.mappingElements(symbols)
 }
 
 /// Value of `--flag v` in args, removing both tokens.
diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index ddcfbcf..0c3abf0 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -7,6 +7,7 @@
 
 import Foundation
 import LAMMPSCore
+import MDRender
 
 // MARK: - JSON-RPC plumbing
 
@@ -225,6 +226,23 @@ let toolDefs: [[String: Any]] = [
                                     "substrate": ["type": "string", "description": "Substrate element/type token (default: most abundant)"],
                                     "probe": ["type": "string", "description": "Deposited-species element/type token (default: second most abundant)"]],
                      "required": ["path"]]],
+    ["name": "render_video",
+     "description": "Render a trajectory into an MP4 (H.264) or animated GIF via the same Metal renderer the app uses. Annotations (scale bar + frame counter) baked by default. Camera defaults to the home view; pass yaw/pitch degrees to frame the shot (front view of a z-up slab: pitch -90). Stride defaults to ~15 s of video. Synchronous — a long trajectory at 4K can take minutes.",
+     "inputSchema": ["type": "object",
+                     "properties": ["path": ["type": "string", "description": "Trajectory file"],
+                                    "out": ["type": "string", "description": "Output .mp4 or .gif path (format follows the extension)"],
+                                    "width": ["type": "integer", "description": "Pixels (default 1920; GIF default 640)"],
+                                    "height": ["type": "integer", "description": "Pixels (default 1080; GIF default 360)"],
+                                    "fps": ["type": "integer", "description": "Video frame rate (default 30; GIF capped 15)"],
+                                    "stride": ["type": "integer", "description": "Render every Nth trajectory frame (default: auto for ~15 s)"],
+                                    "yaw_deg": ["type": "number", "description": "Camera yaw in degrees (default 0)"],
+                                    "pitch_deg": ["type": "number", "description": "Camera pitch in degrees (default 0 = top view for z-up data; -90 = front)"],
+                                    "distance": ["type": "number", "description": "Camera distance in model units (default 2.8; smaller = closer)"],
+                                    "orthographic": ["type": "boolean", "description": "Orthographic projection (default false)"],
+                                    "orbit_dps": ["type": "number", "description": "Cinematic yaw rotation, degrees per second of video (default 0)"],
+                                    "annotations": ["type": "boolean", "description": "Bake scale bar + frame counter (default true)"],
+                                    "elements": ["type": "string", "description": "Map numeric type tokens to elements by position, e.g. 'O,Al' (type 1→O red, 2→Al silver) — colors follow the element"]],
+                     "required": ["path", "out"]]],
     ["name": "export_frame",
      "description": "Write one frame of a trajectory to a new plain-XYZ file.",
      "inputSchema": ["type": "object",
@@ -353,6 +371,42 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
         }
         return lines.joined(separator: "\n")
 
+    case "render_video":
+        guard let path = a["path"] as? String, let out = a["out"] as? String else {
+            throw err("invalid arguments: path, out")
+        }
+        var vframes = try parseFrames(path: path)
+        guard vframes.count > 1 else { throw err("trajectory has fewer than 2 frames") }
+        if let spec = a["elements"] as? String {
+            vframes = vframes.mappingElements(
+                spec.split(separator: ",").map { $0.trimmingCharacters(in: .whitespaces) })
+        }
+        let isGIF = out.lowercased().hasSuffix(".gif")
+        guard isGIF || out.lowercased().hasSuffix(".mp4") else {
+            throw err("out must end in .mp4 or .gif")
+        }
+        let camera = OffscreenRenderer.Camera(
+            yaw: Float((a["yaw_deg"] as? Double ?? 0) * .pi / 180),
+            pitch: Float((a["pitch_deg"] as? Double ?? 0) * .pi / 180),
+            distance: Float(a["distance"] as? Double ?? 2.8),
+            orthographic: a["orthographic"] as? Bool ?? false)
+        let options = VideoExporter.Options(
+            width: a["width"] as? Int ?? (isGIF ? 640 : 1920),
+            height: a["height"] as? Int ?? (isGIF ? 360 : 1080),
+            fps: min(a["fps"] as? Int ?? 30, isGIF ? 15 : 60),
+            stride: a["stride"] as? Int ?? 0,
+            format: isGIF ? .gif : .mp4,
+            annotations: a["annotations"] as? Bool ?? true,
+            orbitDegreesPerSecond: a["orbit_dps"] as? Double ?? 0,
+            camera: camera)
+        let start = Date()
+        let written = try VideoExporter.export(frames: vframes, to: URL(fileURLWithPath: out),
+                                               options: options)
+        let size = (try? FileManager.default.attributesOfItem(atPath: out)[.size] as? Int) ?? 0
+        return String(format: "wrote %@: %d video frames (%.1f s at %d fps) from %d trajectory frames, %.1f MB, rendered in %.0f s",
+                      out, written, Double(written) / Double(options.fps), options.fps,
+                      vframes.count, Double(size ?? 0) / 1_000_000, -start.timeIntervalSinceNow)
+
     case "export_frame":
         guard let path = a["path"] as? String, let out = a["out"] as? String else {
             throw err("invalid arguments: path, out")
diff --git a/Sources/MDRender/OffscreenRenderer.swift b/Sources/MDRender/OffscreenRenderer.swift
new file mode 100644
index 0000000..2b0f51d
--- /dev/null
+++ b/Sources/MDRender/OffscreenRenderer.swift
@@ -0,0 +1,162 @@
+import Metal
+import simd
+import LAMMPSCore
+
+/// Headless trajectory renderer: same shader, normalization, and camera math
+/// as the app's interactive view, drawing into an offscreen texture and
+/// returning top-down BGRA bytes. Used by video export (app + MCP + CLI).
+public final class OffscreenRenderer {
+    public struct Camera {
+        public var yaw: Float
+        public var pitch: Float
+        public var distance: Float
+        public var pan: SIMD2
+        public var orthographic: Bool
+        public init(yaw: Float = 0, pitch: Float = 0, distance: Float = 2.8,
+                    pan: SIMD2 = .zero, orthographic: Bool = false) {
+            self.yaw = yaw
+            self.pitch = pitch
+            self.distance = distance
+            self.pan = pan
+            self.orthographic = orthographic
+        }
+    }
+
+    public let width: Int
+    public let height: Int
+    /// Ångströms per model unit — the inverse of the trajectory normalization;
+    /// annotations use it to draw a correct scale bar.
+    public let angstromsPerModelUnit: Float
+
+    private let device: MTLDevice
+    private let queue: MTLCommandQueue
+    private let pipeline: MTLRenderPipelineState
+    private let depthState: MTLDepthStencilState
+    private let colorTexture: MTLTexture
+    private let depthTexture: MTLTexture
+    private let frames: [[Arv]]
+    private let center: SIMD3
+    private let scale: Float
+    private let pointSize: Float
+    private let background: SIMD3
+
+    public init?(frames: [[Arv]], width: Int, height: Int,
+                 pointSize: Float = 14, background: Double = 0.05) {
+        guard let device = MTLCreateSystemDefaultDevice(),
+              let queue = device.makeCommandQueue(),
+              !frames.isEmpty, frames.contains(where: { !$0.isEmpty }) else { return nil }
+        self.device = device
+        self.queue = queue
+        self.width = width
+        self.height = height
+        self.frames = frames
+        self.pointSize = pointSize
+        self.background = SIMD3(background, background, background + 0.03)
+
+        // Union bounding box across all frames — one stable scale for the video.
+        var minP = SIMD3(repeating: .greatestFiniteMagnitude)
+        var maxP = SIMD3(repeating: -.greatestFiniteMagnitude)
+        for frame in frames {
+            for a in frame {
+                let p = SIMD3(Float(a.x), Float(a.y), Float(a.z))
+                minP = min(minP, p)
+                maxP = max(maxP, p)
+            }
+        }
+        let extent = maxP - minP
+        let maxExtent = max(extent.x, max(extent.y, extent.z))
+        center = (minP + maxP) * 0.5
+        scale = maxExtent > 0 ? 1.8 / maxExtent : 1.0
+        angstromsPerModelUnit = scale > 0 ? 1 / scale : 0
+
+        guard let library = try? device.makeLibrary(source: RenderCore.shaderSource, options: nil),
+              let vertex = library.makeFunction(name: "vertex_main"),
+              let fragment = library.makeFunction(name: "fragment_main") else { return nil }
+        let descriptor = MTLRenderPipelineDescriptor()
+        descriptor.vertexFunction = vertex
+        descriptor.fragmentFunction = fragment
+        descriptor.colorAttachments[0].pixelFormat = .bgra8Unorm
+        descriptor.depthAttachmentPixelFormat = .depth32Float
+        guard let pipeline = try? device.makeRenderPipelineState(descriptor: descriptor) else { return nil }
+        self.pipeline = pipeline
+
+        let depthDescriptor = MTLDepthStencilDescriptor()
+        depthDescriptor.depthCompareFunction = .less
+        depthDescriptor.isDepthWriteEnabled = true
+        guard let depthState = device.makeDepthStencilState(descriptor: depthDescriptor) else { return nil }
+        self.depthState = depthState
+
+        let colorDesc = MTLTextureDescriptor.texture2DDescriptor(
+            pixelFormat: .bgra8Unorm, width: width, height: height, mipmapped: false)
+        colorDesc.usage = [.renderTarget]
+        colorDesc.storageMode = .shared
+        let depthDesc = MTLTextureDescriptor.texture2DDescriptor(
+            pixelFormat: .depth32Float, width: width, height: height, mipmapped: false)
+        depthDesc.usage = [.renderTarget]
+        depthDesc.storageMode = .private
+        guard let color = device.makeTexture(descriptor: colorDesc),
+              let depth = device.makeTexture(descriptor: depthDesc) else { return nil }
+        colorTexture = color
+        depthTexture = depth
+    }
+
+    public var frameCount: Int { frames.count }
+
+    /// Render one trajectory frame; returns width*height*4 BGRA bytes, row 0 = top.
+    public func renderBGRA(frameIndex: Int, camera: Camera) -> [UInt8]? {
+        let i = max(0, min(frames.count - 1, frameIndex))
+        let gpuAtoms: [RenderCore.RenderAtom] = frames[i].map { a in
+            let p = SIMD3(Float(a.x), Float(a.y), Float(a.z))
+            return RenderCore.RenderAtom(position: (p - center) * scale,
+                                         color: AtomPalette.rgb(for: a.element))
+        }
+        guard !gpuAtoms.isEmpty,
+              let atomBuffer = device.makeBuffer(
+                bytes: gpuAtoms,
+                length: MemoryLayout.stride * gpuAtoms.count,
+                options: []) else { return nil }
+
+        let pass = MTLRenderPassDescriptor()
+        pass.colorAttachments[0].texture = colorTexture
+        pass.colorAttachments[0].loadAction = .clear
+        pass.colorAttachments[0].storeAction = .store
+        pass.colorAttachments[0].clearColor = MTLClearColorMake(background.x, background.y, background.z, 1)
+        pass.depthAttachment.texture = depthTexture
+        pass.depthAttachment.loadAction = .clear
+        pass.depthAttachment.storeAction = .dontCare
+        pass.depthAttachment.clearDepth = 1
+
+        guard let commandBuffer = queue.makeCommandBuffer(),
+              let encoder = commandBuffer.makeRenderCommandEncoder(descriptor: pass) else { return nil }
+
+        let aspect = Float(width) / Float(height)
+        let mvp = RenderCore.projection(orthographic: camera.orthographic,
+                                        distance: camera.distance, aspect: aspect)
+                * RenderCore.viewMatrix(yaw: camera.yaw, pitch: camera.pitch,
+                                        distance: camera.distance, pan: camera.pan)
+        // Sprite sizes are in pixels: scale with output height so atoms keep
+        // the same visual fraction at 1080p, 4K, or a small GIF.
+        let resScale = Float(height) / RenderCore.referenceDrawableHeight
+        let base = pointSize * resScale
+        var uniforms = RenderCore.Uniforms(
+            mvp: mvp,
+            pointSize: camera.orthographic ? base / camera.distance : base,
+            maxPointSize: 48 * max(resScale, 0.5))
+
+        encoder.setRenderPipelineState(pipeline)
+        encoder.setDepthStencilState(depthState)
+        encoder.setVertexBuffer(atomBuffer, offset: 0, index: 0)
+        encoder.setVertexBytes(&uniforms, length: MemoryLayout.stride, index: 1)
+        encoder.drawPrimitives(type: .point, vertexStart: 0, vertexCount: gpuAtoms.count)
+        encoder.endEncoding()
+        commandBuffer.commit()
+        commandBuffer.waitUntilCompleted()
+
+        var bytes = [UInt8](repeating: 0, count: width * height * 4)
+        bytes.withUnsafeMutableBytes { raw in
+            colorTexture.getBytes(raw.baseAddress!, bytesPerRow: width * 4,
+                                  from: MTLRegionMake2D(0, 0, width, height), mipmapLevel: 0)
+        }
+        return bytes
+    }
+}
diff --git a/Sources/MDRender/RenderCore.swift b/Sources/MDRender/RenderCore.swift
new file mode 100644
index 0000000..b2b05ca
--- /dev/null
+++ b/Sources/MDRender/RenderCore.swift
@@ -0,0 +1,208 @@
+import simd
+import Foundation
+
+/// Rendering primitives shared by the app's interactive Metal view and the
+/// offscreen video renderer — one shader, one camera math, one palette, so
+/// exported video is pixel-faithful to what the window shows.
+public enum RenderCore {
+
+    /// One vertex per atom; layout must match `Atom` in the shader.
+    public struct RenderAtom {
+        public var position: SIMD3
+        public var color: SIMD3
+        public init(position: SIMD3, color: SIMD3) {
+            self.position = position
+            self.color = color
+        }
+    }
+
+    /// Must match `Uniforms` in the shader. `maxPointSize` scales with output
+    /// resolution so 4K exports don't cap sprites at interactive-window sizes.
+    public struct Uniforms {
+        public var mvp: simd_float4x4
+        public var pointSize: Float
+        public var maxPointSize: Float
+        public init(mvp: simd_float4x4, pointSize: Float, maxPointSize: Float = 48) {
+            self.mvp = mvp
+            self.pointSize = pointSize
+            self.maxPointSize = maxPointSize
+        }
+    }
+
+    /// The renderer's vertical field of view (perspective), and the reference
+    /// the orthographic projection and scale bars are matched to.
+    public static let fovY = Float.pi / 4
+    /// Point-size preferences are calibrated against a drawable this tall
+    /// (a typical app window on retina); exports scale sprites by height/this.
+    public static let referenceDrawableHeight: Float = 1200
+
+    // MARK: - Camera math (column-major, right-handed, Metal [0,1] depth)
+
+    public static func perspective(fovY: Float, aspect: Float, near: Float, far: Float) -> simd_float4x4 {
+        let y = 1 / tan(fovY * 0.5)
+        let x = y / aspect
+        let z = far / (near - far)
+        return simd_float4x4(columns: (
+            SIMD4(x, 0, 0, 0),
+            SIMD4(0, y, 0, 0),
+            SIMD4(0, 0, z, -1),
+            SIMD4(0, 0, z * near, 0)
+        ))
+    }
+
+    public static func orthographic(height: Float, aspect: Float, near: Float, far: Float) -> simd_float4x4 {
+        let w = height * aspect, h = height
+        return simd_float4x4(columns: (
+            SIMD4(2 / w, 0, 0, 0),
+            SIMD4(0, 2 / h, 0, 0),
+            SIMD4(0, 0, -1 / (far - near), 0),
+            SIMD4(0, 0, -near / (far - near), 1)
+        ))
+    }
+
+    public static func rotationY(_ angle: Float) -> simd_float4x4 {
+        let c = cos(angle), s = sin(angle)
+        return simd_float4x4(columns: (
+            SIMD4(c, 0, -s, 0),
+            SIMD4(0, 1, 0, 0),
+            SIMD4(s, 0, c, 0),
+            SIMD4(0, 0, 0, 1)
+        ))
+    }
+
+    public static func rotationX(_ angle: Float) -> simd_float4x4 {
+        let c = cos(angle), s = sin(angle)
+        return simd_float4x4(columns: (
+            SIMD4(1, 0, 0, 0),
+            SIMD4(0, c, s, 0),
+            SIMD4(0, -s, c, 0),
+            SIMD4(0, 0, 0, 1)
+        ))
+    }
+
+    public static func translation(_ x: Float, _ y: Float, _ z: Float) -> simd_float4x4 {
+        var m = matrix_identity_float4x4
+        m.columns.3 = SIMD4(x, y, z, 1)
+        return m
+    }
+
+    /// View matrix for the shared orbit camera rig.
+    public static func viewMatrix(yaw: Float, pitch: Float, distance: Float,
+                                  pan: SIMD2) -> simd_float4x4 {
+        translation(pan.x, pan.y, -distance) * rotationX(pitch) * rotationY(yaw)
+    }
+
+    /// Projection for the shared camera. Orthographic frames the same height
+    /// the perspective camera would see at `distance`, so the two match.
+    public static func projection(orthographic: Bool, distance: Float, aspect: Float) -> simd_float4x4 {
+        orthographic
+            ? Self.orthographic(height: 2 * distance * tan(fovY / 2),
+                                aspect: aspect, near: 0.05, far: 100)
+            : perspective(fovY: fovY, aspect: aspect, near: 0.05, far: 100)
+    }
+
+    /// Round 1/2/5×10ⁿ Å length nearest the target — scale bars everywhere.
+    public static func niceLength(targetAngstroms t: Double) -> Double {
+        guard t > 0, t.isFinite else { return 10 }
+        let base = pow(10.0, floor(log10(t)))
+        let candidates = [base, 2 * base, 5 * base, 10 * base]
+        return candidates.min { abs($0 - t) < abs($1 - t) } ?? 10
+    }
+
+    /// Canonical view presets for z-up MD data (slabs, deposition boxes),
+    /// expressed in the orbit rig's yaw/pitch. Side views (left/right) are not
+    /// expressible with z up in a two-axis rig, hence this set.
+    public enum ViewPreset: String, CaseIterable {
+        case top, bottom, front, rear
+        public var yawPitch: (yaw: Float, pitch: Float) {
+            switch self {
+            case .top:    return (0, 0)
+            case .bottom: return (0, .pi)
+            case .front:  return (0, -.pi / 2)
+            case .rear:   return (.pi, .pi / 2)
+            }
+        }
+        public var label: String { rawValue.prefix(1).uppercased() + rawValue.dropFirst() }
+    }
+
+    public static let shaderSource = """
+    #include 
+    using namespace metal;
+
+    struct Atom {
+        float3 position;
+        float3 color;
+    };
+
+    struct Uniforms {
+        float4x4 mvp;
+        float pointSize;
+        float maxPointSize;
+    };
+
+    struct VSOut {
+        float4 position [[position]];
+        float  point_size [[point_size]];
+        float3 color;
+    };
+
+    vertex VSOut vertex_main(const device Atom* atoms [[buffer(0)]],
+                             constant Uniforms& u [[buffer(1)]],
+                             uint id [[vertex_id]]) {
+        VSOut out;
+        out.position = u.mvp * float4(atoms[id].position, 1.0);
+        // Perspective-scaled point size: nearer atoms draw larger.
+        out.point_size = clamp(u.pointSize / max(out.position.w, 0.1), 1.5, u.maxPointSize);
+        out.color = atoms[id].color;
+        return out;
+    }
+
+    fragment float4 fragment_main(VSOut in [[stage_in]],
+                                  float2 pc [[point_coord]]) {
+        // Round the point sprite and shade it toward the rim for a sphere cue.
+        float2 d = pc - 0.5;
+        float r2 = dot(d, d);
+        if (r2 > 0.25) discard_fragment();
+        float shade = 1.0 - r2 * 2.2;
+        return float4(in.color * shade, 1.0);
+    }
+    """
+}
+
+/// CPK-style element colours (UI-framework-free; the app wraps these in SwiftUI).
+public enum AtomPalette {
+    public static func rgb(for element: String) -> SIMD3 {
+        switch element {
+        case "H":  return SIMD3(0.95, 0.95, 0.95)
+        case "C":  return SIMD3(0.56, 0.56, 0.56)
+        case "N":  return SIMD3(0.30, 0.42, 0.93)
+        case "O":  return SIMD3(1.00, 0.20, 0.18)
+        case "Al": return SIMD3(0.75, 0.76, 0.80)
+        case "Si": return SIMD3(0.94, 0.78, 0.63)
+        case "Ar": return SIMD3(0.50, 0.82, 0.89)
+        case "Fe": return SIMD3(0.88, 0.40, 0.20)
+        case "Cu": return SIMD3(0.78, 0.50, 0.20)
+        default:
+            // Native dumps without an element column carry numeric type tokens;
+            // give each unknown token a stable, distinct colour.
+            var h: UInt32 = 2_166_136_261
+            for b in element.utf8 { h = (h ^ UInt32(b)) &* 16_777_619 }
+            let hue = Float(h % 360) / 360
+            return hsv(hue, 0.55, 0.88)
+        }
+    }
+
+    private static func hsv(_ h: Float, _ s: Float, _ v: Float) -> SIMD3 {
+        let i = Int(h * 6) % 6
+        let f = h * 6 - Float(Int(h * 6))
+        let p = v * (1 - s), q = v * (1 - f * s), t = v * (1 - (1 - f) * s)
+        switch i {
+        case 0: return SIMD3(v, t, p)
+        case 1: return SIMD3(q, v, p)
+        case 2: return SIMD3(p, v, t)
+        case 3: return SIMD3(p, q, v)
+        case 4: return SIMD3(t, p, v)
+        default: return SIMD3(v, p, q)
+        }
+    }
+}
diff --git a/Sources/MDRender/VideoExporter.swift b/Sources/MDRender/VideoExporter.swift
new file mode 100644
index 0000000..9e0bab6
--- /dev/null
+++ b/Sources/MDRender/VideoExporter.swift
@@ -0,0 +1,261 @@
+import Foundation
+import AVFoundation
+import CoreGraphics
+import CoreText
+import ImageIO
+import UniformTypeIdentifiers
+import LAMMPSCore
+
+/// Turns a trajectory into an MP4 (H.264) or animated GIF through the shared
+/// offscreen renderer. Annotations (scale bar + frame counter) are baked by
+/// default and can be disabled. Synchronous — call from a background queue.
+public enum VideoExporter {
+    public enum Format { case mp4, gif }
+
+    public struct Options {
+        public var width: Int
+        public var height: Int
+        public var fps: Int
+        /// Render every Nth trajectory frame. 0 = auto (target ~15 s of video).
+        public var stride: Int
+        public var format: Format
+        public var annotations: Bool
+        /// Slow cinematic yaw in degrees per second of *video* time; 0 = static.
+        public var orbitDegreesPerSecond: Double
+        public var camera: OffscreenRenderer.Camera
+        public var pointSize: Float
+        public var background: Double
+
+        public init(width: Int = 1920, height: Int = 1080, fps: Int = 30,
+                    stride: Int = 0, format: Format = .mp4, annotations: Bool = true,
+                    orbitDegreesPerSecond: Double = 0,
+                    camera: OffscreenRenderer.Camera = .init(),
+                    pointSize: Float = 14, background: Double = 0.05) {
+            self.width = width
+            self.height = height
+            self.fps = fps
+            self.stride = stride
+            self.format = format
+            self.annotations = annotations
+            self.orbitDegreesPerSecond = orbitDegreesPerSecond
+            self.camera = camera
+            self.pointSize = pointSize
+            self.background = background
+        }
+    }
+
+    public static let targetSeconds = 15.0
+
+    /// Stride that lands a trajectory near the target video length.
+    public static func autoStride(frameCount: Int, fps: Int, seconds: Double = targetSeconds) -> Int {
+        max(1, Int((Double(frameCount) / (seconds * Double(fps))).rounded()))
+    }
+
+    /// Export `frames` to `url`. `progress` (0…1) may return false to cancel.
+    /// Returns the number of video frames written.
+    @discardableResult
+    public static func export(frames: [[Arv]], to url: URL, options: Options,
+                              progress: (Double) -> Bool = { _ in true }) throws -> Int {
+        // H.264 requires even dimensions.
+        let w = options.width & ~1, h = options.height & ~1
+        guard let renderer = OffscreenRenderer(frames: frames, width: w, height: h,
+                                               pointSize: options.pointSize,
+                                               background: options.background) else {
+            throw NSError(domain: "MDRender", code: 1, userInfo: [
+                NSLocalizedDescriptionKey: "Could not create the offscreen renderer (no Metal device, or empty trajectory)."])
+        }
+        let stride = options.stride > 0 ? options.stride
+            : autoStride(frameCount: frames.count, fps: options.fps)
+        let indices = Array(Swift.stride(from: 0, to: frames.count, by: stride))
+        guard !indices.isEmpty else { throw NSError(domain: "MDRender", code: 2, userInfo: [
+            NSLocalizedDescriptionKey: "No frames selected."]) }
+
+        try? FileManager.default.removeItem(at: url)
+        let yawPerFrame = Float(options.orbitDegreesPerSecond / Double(options.fps) * .pi / 180)
+
+        func frameBytes(_ videoIndex: Int) -> [UInt8]? {
+            var camera = options.camera
+            camera.yaw += yawPerFrame * Float(videoIndex)
+            guard var bytes = renderer.renderBGRA(frameIndex: indices[videoIndex], camera: camera)
+            else { return nil }
+            if options.annotations {
+                annotate(&bytes, width: w, height: h,
+                         frame: indices[videoIndex] + 1, of: frames.count,
+                         angstromsPerPixel: angstromsPerPixel(renderer: renderer,
+                                                              camera: camera, height: h))
+            }
+            return bytes
+        }
+
+        switch options.format {
+        case .mp4:
+            return try writeMP4(to: url, width: w, height: h, fps: options.fps,
+                                count: indices.count, frameBytes: frameBytes, progress: progress)
+        case .gif:
+            return try writeGIF(to: url, width: w, height: h, fps: options.fps,
+                                count: indices.count, frameBytes: frameBytes, progress: progress)
+        }
+    }
+
+    private static func angstromsPerPixel(renderer: OffscreenRenderer,
+                                          camera: OffscreenRenderer.Camera, height: Int) -> Double {
+        let visibleModel = 2 * Double(camera.distance) * tan(Double(RenderCore.fovY) / 2)
+        return visibleModel * Double(renderer.angstromsPerModelUnit) / Double(height)
+    }
+
+    // MARK: - MP4
+
+    private static func writeMP4(to url: URL, width: Int, height: Int, fps: Int, count: Int,
+                                 frameBytes: (Int) -> [UInt8]?,
+                                 progress: (Double) -> Bool) throws -> Int {
+        let writer = try AVAssetWriter(outputURL: url, fileType: .mp4)
+        let input = AVAssetWriterInput(mediaType: .video, outputSettings: [
+            AVVideoCodecKey: AVVideoCodecType.h264,
+            AVVideoWidthKey: width,
+            AVVideoHeightKey: height,
+        ])
+        input.expectsMediaDataInRealTime = false
+        let adaptor = AVAssetWriterInputPixelBufferAdaptor(
+            assetWriterInput: input,
+            sourcePixelBufferAttributes: [
+                kCVPixelBufferPixelFormatTypeKey as String: kCVPixelFormatType_32BGRA,
+                kCVPixelBufferWidthKey as String: width,
+                kCVPixelBufferHeightKey as String: height,
+            ])
+        writer.add(input)
+        guard writer.startWriting() else { throw writer.error ?? NSError(domain: "MDRender", code: 3) }
+        writer.startSession(atSourceTime: .zero)
+
+        var written = 0
+        for i in 0.. [UInt8]?,
+                                 progress: (Double) -> Bool) throws -> Int {
+        guard let dest = CGImageDestinationCreateWithURL(url as CFURL, UTType.gif.identifier as CFString,
+                                                         count, nil) else {
+            throw NSError(domain: "MDRender", code: 5, userInfo: [
+                NSLocalizedDescriptionKey: "Could not create GIF at \(url.path)"])
+        }
+        CGImageDestinationSetProperties(dest, [
+            kCGImagePropertyGIFDictionary: [kCGImagePropertyGIFLoopCount: 0],
+        ] as CFDictionary)
+        let frameProps = [
+            kCGImagePropertyGIFDictionary: [kCGImagePropertyGIFDelayTime: 1.0 / Double(fps)],
+        ] as CFDictionary
+
+        var written = 0
+        for i in 0.. CGImage? {
+        let data = Data(bytes)
+        guard let provider = CGDataProvider(data: data as CFData) else { return nil }
+        return CGImage(width: width, height: height, bitsPerComponent: 8, bitsPerPixel: 32,
+                       bytesPerRow: width * 4, space: CGColorSpace(name: CGColorSpace.sRGB)!,
+                       bitmapInfo: CGBitmapInfo(rawValue: CGImageAlphaInfo.noneSkipFirst.rawValue
+                                                | CGBitmapInfo.byteOrder32Little.rawValue),
+                       provider: provider, decode: nil, shouldInterpolate: false,
+                       intent: .defaultIntent)
+    }
+
+    // MARK: - Annotations (scale bar bottom-left, frame counter top-right)
+
+    private static func annotate(_ bytes: inout [UInt8], width: Int, height: Int,
+                                 frame: Int, of total: Int, angstromsPerPixel: Double) {
+        bytes.withUnsafeMutableBytes { raw in
+            guard let ctx = CGContext(data: raw.baseAddress, width: width, height: height,
+                                      bitsPerComponent: 8, bytesPerRow: width * 4,
+                                      space: CGColorSpace(name: CGColorSpace.sRGB)!,
+                                      bitmapInfo: CGImageAlphaInfo.noneSkipFirst.rawValue
+                                                | CGBitmapInfo.byteOrder32Little.rawValue)
+            else { return }
+            // Buffer is top-down; CG is bottom-up. All positions below are in
+            // CG coordinates (origin bottom-left) — text drawn via CoreText is
+            // upright in the final image because we flip once for the buffer.
+            let s = CGFloat(height) / 1080          // annotation scale
+            let margin = 24 * s
+            let white = CGColor(srgbRed: 1, green: 1, blue: 1, alpha: 0.92)
+
+            // Scale bar
+            let nice = RenderCore.niceLength(targetAngstroms: Double(width) * 0.09 * angstromsPerPixel)
+            let barWidth = CGFloat(nice / angstromsPerPixel)
+            let barY = margin
+            ctx.setFillColor(CGColor(srgbRed: 0, green: 0, blue: 0, alpha: 0.35))
+            ctx.fill(CGRect(x: margin - 10 * s, y: barY - 10 * s,
+                            width: barWidth + 20 * s, height: 56 * s))
+            ctx.setFillColor(white)
+            ctx.fill(CGRect(x: margin, y: barY, width: barWidth, height: 3 * s))
+            ctx.fill(CGRect(x: margin, y: barY, width: 2.5 * s, height: 12 * s))
+            ctx.fill(CGRect(x: margin + barWidth - 2.5 * s, y: barY, width: 2.5 * s, height: 12 * s))
+            let barLabel = nice == nice.rounded() ? String(format: "%.0f Å", nice)
+                                                  : String(format: "%.1f Å", nice)
+            drawText(barLabel, in: ctx, at: CGPoint(x: margin, y: barY + 16 * s), size: 22 * s, color: white)
+
+            // Frame counter
+            let counter = "frame \(frame)/\(total)"
+            let counterSize = 20 * s
+            let textWidth = CGFloat(counter.count) * counterSize * 0.62
+            ctx.setFillColor(CGColor(srgbRed: 0, green: 0, blue: 0, alpha: 0.35))
+            ctx.fill(CGRect(x: CGFloat(width) - margin - textWidth - 12 * s,
+                            y: CGFloat(height) - margin - counterSize * 1.5,
+                            width: textWidth + 16 * s, height: counterSize * 1.8))
+            drawText(counter, in: ctx,
+                     at: CGPoint(x: CGFloat(width) - margin - textWidth,
+                                 y: CGFloat(height) - margin - counterSize * 1.2),
+                     size: counterSize, color: white)
+        }
+    }
+
+    private static func drawText(_ text: String, in ctx: CGContext, at point: CGPoint,
+                                 size: CGFloat, color: CGColor) {
+        let font = CTFontCreateWithName("Menlo" as CFString, size, nil)
+        let attributed = NSAttributedString(string: text, attributes: [
+            NSAttributedString.Key(kCTFontAttributeName as String): font,
+            NSAttributedString.Key(kCTForegroundColorAttributeName as String): color,
+        ])
+        let line = CTLineCreateWithAttributedString(attributed)
+        ctx.textPosition = point
+        CTLineDraw(line, ctx)
+    }
+}
diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html
index 020da9b..f293e85 100644
--- a/docs/manual/html/index.html
+++ b/docs/manual/html/index.html
@@ -103,6 +103,27 @@ 
    Inspector analysis
    
   live while scrubbing, during playback, and as a followed file grows. The same
   analysis is available to agents as the MCP z_profile tool.
    
 
+  
    Views
    
+  
    The View button (top-right of the viewport) snaps the camera to a
+  canonical angle — Top, Bottom, Front, Rear (for z-up MD data) — or resets it;
+  orbiting afterwards returns to a free view. In Inspector ▸ View, Pane
+  2/3/4 add up to three extra viewports in a CAD-style grid, each fixed to a
+  canonical view and following the same timeline; each pane can also be orbited
+  independently.
    
+
+  
    Video export
    
+  
    File ▸ Export Video… ⇧⌘E (or the buttons in Inspector ▸
+  Video export) renders the trajectory offscreen — through the same Metal
+  renderer, with your current camera — into an MP4 (H.264; 1080p/1440p/4K,
+  24–60 fps) or a web-sized GIF (640×360, ≤15 fps — right for a README).
+  Stride renders every Nth frame; auto targets a ~15-second video.
+  Annotations (scale bar + frame counter) are baked in by default and can
+  be toggled off. Cinematic orbit rotates the camera slowly during
+  playback. Sprite sizes scale with output resolution, so 4K exports match what
+  the window shows. Agents can do the same headlessly through the MCP
+  render_video tool (camera angles, stride, annotations, and a
+  type→element mapping, e.g. elements: "O,Al", as arguments).
    
+
   
    File format
    
   
    MDEngine reads (multi-frame) XYZ and extended-XYZ:
    
 
    4000

From aa70d85888158ec12ec3f4cf9d2c86e8b8023f6c Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:29:37 -0400
Subject: [PATCH 19/66] Inspector sections are collapsible DisclosureGroups
 (chevron, persisted state)

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 39 +++++++++++++++++++++++-----
 1 file changed, 32 insertions(+), 7 deletions(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 63e8c34..55387a1 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -33,7 +33,7 @@ struct InspectorView: View {
 
     var body: some View {
         Form {
-            Section("View") {
+            CollapsibleSection("View", key: "inspExpView", initiallyExpanded: true) {
                 Picker("Projection", selection: $orthographic) {
                     Text("Perspective").tag(false)
                     Text("Orthographic").tag(true)
@@ -46,7 +46,7 @@ struct InspectorView: View {
                 panePicker("Pane 4", $pane4View)
             }
 
-            Section("Video export") {
+            CollapsibleSection("Video export", key: "inspExpVideo", initiallyExpanded: false) {
                 Picker("Resolution", selection: $videoHeight) {
                     Text("1080p").tag(1080)
                     Text("1440p").tag(1440)
@@ -90,7 +90,7 @@ struct InspectorView: View {
                 }
             }
 
-            Section("Timeline grid") {
+            CollapsibleSection("Timeline grid", key: "inspExpTimeline", initiallyExpanded: false) {
                 Picker("Major marks", selection: $timelineMajorPct) {
                     ForEach([10, 20, 25, 50], id: \.self) { Text("every \($0)%").tag($0) }
                 }
@@ -100,7 +100,7 @@ struct InspectorView: View {
                 Toggle("Frame numbers", isOn: $timelineShowNumbers)
             }
 
-            Section("Display") {
+            CollapsibleSection("Display", key: "inspExpDisplay", initiallyExpanded: false) {
                 LabeledContent("Atom size") {
                     Slider(value: $atomPointSize, in: 4...32)
                 }
@@ -109,14 +109,14 @@ struct InspectorView: View {
                 }
             }
 
-            Section("Camera") {
+            CollapsibleSection("Camera", key: "inspExpCamera", initiallyExpanded: false) {
                 LabeledContent("Orbit speed") {
                     Slider(value: $orbitSensitivity, in: 2...20)
                 }
                 Button("Reset Camera") { model.cameraResetToken += 1 }
             }
 
-            Section("Elements") {
+            CollapsibleSection("Elements", key: "inspExpElements", initiallyExpanded: true) {
                 let histogram = elementHistogram
                 if histogram.isEmpty {
                     Text("No atoms loaded").foregroundColor(.secondary)
@@ -132,7 +132,7 @@ struct InspectorView: View {
                 }
             }
 
-            Section("Z-profile") {
+            CollapsibleSection("Z-profile", key: "inspExpZProfile", initiallyExpanded: false) {
                 zProfileSection
             }
 
@@ -254,3 +254,28 @@ struct InspectorView: View {
             .map { ($0.key, $0.value) }
     }
 }
+
+/// Inspector group that expands/collapses on click, with a visible chevron.
+/// Expansion state persists per section across launches.
+private struct CollapsibleSection: View {
+    private let title: String
+    @AppStorage private var expanded: Bool
+    @ViewBuilder private let content: () -> Content
+
+    init(_ title: String, key: String, initiallyExpanded: Bool = false,
+         @ViewBuilder content: @escaping () -> Content) {
+        self.title = title
+        _expanded = AppStorage(wrappedValue: initiallyExpanded, key)
+        self.content = content
+    }
+
+    var body: some View {
+        Section {
+            DisclosureGroup(isExpanded: $expanded) {
+                content()
+            } label: {
+                Text(title).font(.headline)
+            }
+        }
+    }
+}

From c2bccf5173e82def810f55f0bff3a1df8d0bbe2b Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:31:10 -0400
Subject: [PATCH 20/66] Inspector View: Pane 1 (main) picker joins panes 2-4,
 synced with the viewport View menu

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 12 ++++++++++--
 Sources/MDEngine/InspectorView.swift | 12 ++++++++++++
 2 files changed, 22 insertions(+), 2 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 391ac9d..f7d7b9e 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -116,13 +116,21 @@ struct ContentView: View {
 
     /// CAD-style view snap (the AutoCAD-cube idea, menu form): Top/Front/… set
     /// the camera to a canonical angle; orbiting afterwards returns to free view.
+    @AppStorage("pane1View") private var pane1View = "free"
+
     private var viewMenu: some View {
         Menu {
             ForEach(RenderCore.ViewPreset.allCases, id: \.self) { preset in
-                Button(preset.label) { model.applyViewPreset(preset) }
+                Button(preset.label) {
+                    model.applyViewPreset(preset)
+                    pane1View = preset.rawValue
+                }
             }
             Divider()
-            Button("Reset Camera") { model.cameraResetToken += 1 }
+            Button("Reset Camera") {
+                model.cameraResetToken += 1
+                pane1View = "free"
+            }
         } label: {
             Label("View", systemImage: "cube")
         }
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 55387a1..666ae72 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -17,6 +17,7 @@ struct InspectorView: View {
     @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true
     @AppStorage("orthographicProjection") private var orthographic = false
     @AppStorage("showScaleBar") private var showScaleBar = true
+    @AppStorage("pane1View") private var pane1View = "free"
     @AppStorage("pane2View") private var pane2View = "off"
     @AppStorage("pane3View") private var pane3View = "off"
     @AppStorage("pane4View") private var pane4View = "off"
@@ -41,6 +42,17 @@ struct InspectorView: View {
                 .pickerStyle(.segmented)
                 Toggle("Scale bar", isOn: $showScaleBar)
                     .help("Show a length reference in the viewport (exact at the structure's center depth)")
+                Picker("Pane 1 (main)", selection: $pane1View) {
+                    Text("Free").tag("free")
+                    ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
+                        Text($0.label).tag($0.rawValue)
+                    }
+                }
+                .onChange(of: pane1View) { value in
+                    if let preset = RenderCore.ViewPreset(rawValue: value) {
+                        model.applyViewPreset(preset)
+                    }
+                }
                 panePicker("Pane 2", $pane2View)
                 panePicker("Pane 3", $pane3View)
                 panePicker("Pane 4", $pane4View)

From 202f34be7da299d9c681c578ddf9a34cf43694ab Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:33:33 -0400
Subject: [PATCH 21/66] Per-pane disclosure groups in Inspector View: chevron,
 on/off toggle, view picker

Pane rows show a status summary (view name / Off) collapsed; pane 1 is the
main viewport (always on, Free + snap presets synced with the View menu).

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 33 +++++++----
 Sources/MDEngine/InspectorView.swift | 84 +++++++++++++++++++---------
 2 files changed, 79 insertions(+), 38 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index f7d7b9e..7e9288a 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -5,9 +5,12 @@ import MDRender
 struct ContentView: View {
     @ObservedObject var model: ContentViewModel
     @AppStorage("showScaleBar") private var showScaleBar = true
-    @AppStorage("pane2View") private var pane2View = "off"
-    @AppStorage("pane3View") private var pane3View = "off"
-    @AppStorage("pane4View") private var pane4View = "off"
+    @AppStorage("pane2Enabled") private var pane2Enabled = false
+    @AppStorage("pane3Enabled") private var pane3Enabled = false
+    @AppStorage("pane4Enabled") private var pane4Enabled = false
+    @AppStorage("pane2Preset") private var pane2Preset = "top"
+    @AppStorage("pane3Preset") private var pane3Preset = "top"
+    @AppStorage("pane4Preset") private var pane4Preset = "top"
 
     var body: some View {
         VStack(spacing: 0) {
@@ -58,8 +61,16 @@ struct ContentView: View {
     }
 
     /// Extra panes chosen in Inspector ▸ View (CAD-style Top/Front/Rear/Bottom).
-    private var extraPanes: [RenderCore.ViewPreset] {
-        [pane2View, pane3View, pane4View].compactMap { RenderCore.ViewPreset(rawValue: $0) }
+    private struct ExtraPane: Identifiable {
+        let id: Int
+        let preset: RenderCore.ViewPreset?   // nil = free camera
+    }
+
+    private var extraPanes: [ExtraPane] {
+        zip([2, 3, 4], zip([pane2Enabled, pane3Enabled, pane4Enabled],
+                           [pane2Preset, pane3Preset, pane4Preset]))
+            .filter { $0.1.0 }
+            .map { ExtraPane(id: $0.0, preset: RenderCore.ViewPreset(rawValue: $0.1.1)) }
     }
 
     @ViewBuilder private var viewportArea: some View {
@@ -71,15 +82,15 @@ struct ContentView: View {
             let columns = [GridItem(.flexible(), spacing: 2), GridItem(.flexible(), spacing: 2)]
             LazyVGrid(columns: columns, spacing: 2) {
                 mainPane.aspectRatio(nil, contentMode: .fill)
-                ForEach(extras, id: \.self) { preset in
+                ForEach(extras) { pane in
                     MetalView(frames: model.frames,
                               frameIndex: model.frameIndex,
                               generation: model.generation,
                               cameraResetToken: model.cameraResetToken,
-                              preset: preset,
+                              preset: pane.preset,
                               publishesScale: false)
                         .overlay(alignment: .topLeading) {
-                            Text(preset.label)
+                            Text(pane.preset?.label ?? "Free")
                                 .font(.caption.bold())
                                 .padding(.horizontal, 6).padding(.vertical, 2)
                                 .background(Color.black.opacity(0.35),
@@ -116,20 +127,20 @@ struct ContentView: View {
 
     /// CAD-style view snap (the AutoCAD-cube idea, menu form): Top/Front/… set
     /// the camera to a canonical angle; orbiting afterwards returns to free view.
-    @AppStorage("pane1View") private var pane1View = "free"
+    @AppStorage("pane1Preset") private var pane1Preset = "free"
 
     private var viewMenu: some View {
         Menu {
             ForEach(RenderCore.ViewPreset.allCases, id: \.self) { preset in
                 Button(preset.label) {
                     model.applyViewPreset(preset)
-                    pane1View = preset.rawValue
+                    pane1Preset = preset.rawValue
                 }
             }
             Divider()
             Button("Reset Camera") {
                 model.cameraResetToken += 1
-                pane1View = "free"
+                pane1Preset = "free"
             }
         } label: {
             Label("View", systemImage: "cube")
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 666ae72..63b32d5 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -17,10 +17,6 @@ struct InspectorView: View {
     @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true
     @AppStorage("orthographicProjection") private var orthographic = false
     @AppStorage("showScaleBar") private var showScaleBar = true
-    @AppStorage("pane1View") private var pane1View = "free"
-    @AppStorage("pane2View") private var pane2View = "off"
-    @AppStorage("pane3View") private var pane3View = "off"
-    @AppStorage("pane4View") private var pane4View = "off"
     @AppStorage("videoHeight") private var videoHeight = 1080
     @AppStorage("videoFPS") private var videoFPS = 30
     @AppStorage("videoStride") private var videoStride = 0
@@ -42,20 +38,10 @@ struct InspectorView: View {
                 .pickerStyle(.segmented)
                 Toggle("Scale bar", isOn: $showScaleBar)
                     .help("Show a length reference in the viewport (exact at the structure's center depth)")
-                Picker("Pane 1 (main)", selection: $pane1View) {
-                    Text("Free").tag("free")
-                    ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
-                        Text($0.label).tag($0.rawValue)
-                    }
-                }
-                .onChange(of: pane1View) { value in
-                    if let preset = RenderCore.ViewPreset(rawValue: value) {
-                        model.applyViewPreset(preset)
-                    }
-                }
-                panePicker("Pane 2", $pane2View)
-                panePicker("Pane 3", $pane3View)
-                panePicker("Pane 4", $pane4View)
+                PaneGroup(index: 1, model: model)
+                PaneGroup(index: 2, model: model)
+                PaneGroup(index: 3, model: model)
+                PaneGroup(index: 4, model: model)
             }
 
             CollapsibleSection("Video export", key: "inspExpVideo", initiallyExpanded: false) {
@@ -166,15 +152,6 @@ struct InspectorView: View {
         .onChange(of: elementNames) { _ in defaultZElements() }
     }
 
-    private func panePicker(_ label: String, _ selection: Binding) -> some View {
-        Picker(label, selection: selection) {
-            Text("Off").tag("off")
-            ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
-                Text($0.label).tag($0.rawValue)
-            }
-        }
-    }
-
     private var videoDurationText: String {
         let fps = max(1, videoFPS)
         let stride = videoStride > 0 ? videoStride
@@ -291,3 +268,56 @@ private struct CollapsibleSection: View {
         }
     }
 }
+
+/// One viewport pane's controls: chevron-expandable, with an on/off toggle
+/// and its view preset underneath. Pane 1 is the main viewport (always on).
+private struct PaneGroup: View {
+    let index: Int
+    @ObservedObject var model: ContentViewModel
+    @AppStorage private var expanded: Bool
+    @AppStorage private var enabled: Bool
+    @AppStorage private var preset: String
+
+    init(index: Int, model: ContentViewModel) {
+        self.index = index
+        self.model = model
+        _expanded = AppStorage(wrappedValue: false, "pane\(index)Expanded")
+        _enabled = AppStorage(wrappedValue: index == 1, "pane\(index)Enabled")
+        _preset = AppStorage(wrappedValue: index == 1 ? "free" : "top", "pane\(index)Preset")
+    }
+
+    private var isMain: Bool { index == 1 }
+
+    var body: some View {
+        DisclosureGroup(isExpanded: $expanded) {
+            Toggle("On", isOn: $enabled)
+                .disabled(isMain)
+                .help(isMain ? "Pane 1 is the main viewport — always on"
+                             : "Show this pane in the viewport grid")
+            Picker("View", selection: $preset) {
+                Text("Free").tag("free")
+                ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
+                    Text($0.label).tag($0.rawValue)
+                }
+            }
+            .onChange(of: preset) { value in
+                if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
+                    model.applyViewPreset(p)
+                }
+            }
+            .disabled(!isMain && !enabled)
+        } label: {
+            HStack {
+                Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
+                Spacer()
+                Text(statusText).foregroundColor(.secondary)
+            }
+        }
+    }
+
+    private var statusText: String {
+        let view = RenderCore.ViewPreset(rawValue: preset)?.label ?? "Free"
+        if isMain { return view }
+        return enabled ? view : "Off"
+    }
+}

From 9fe2c2e983d0c25946139ae2451dbc26bd46ca87 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:36:07 -0400
Subject: [PATCH 22/66] Full-row click expands inspector groups; two-finger
 (secondary) drag pans

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 2 +-
 Sources/MDEngine/InspectorView.swift | 5 +++++
 Sources/MDEngine/MetalView.swift     | 9 +++++++--
 docs/manual/html/index.html          | 2 +-
 4 files changed, 14 insertions(+), 4 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 7e9288a..ca365ca 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -174,7 +174,7 @@ struct ContentView: View {
             }
             Text(total == 0
                  ? "Loading trajectory…"
-                 : "\(model.sourceName) · Orbit: drag · Pan: double-click-drag · Zoom: scroll")
+                 : "\(model.sourceName) · Orbit: drag · Pan: double-click- or two-finger-drag · Zoom: scroll")
                 .foregroundColor(.secondary)
                 .lineLimit(1)
             Button {
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 63b32d5..3839452 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -264,6 +264,9 @@ private struct CollapsibleSection: View {
                 content()
             } label: {
                 Text(title).font(.headline)
+                    .frame(maxWidth: .infinity, alignment: .leading)
+                    .contentShape(Rectangle())
+                    .onTapGesture { withAnimation { expanded.toggle() } }
             }
         }
     }
@@ -312,6 +315,8 @@ private struct PaneGroup: View {
                 Spacer()
                 Text(statusText).foregroundColor(.secondary)
             }
+            .contentShape(Rectangle())
+            .onTapGesture { withAnimation { expanded.toggle() } }
         }
     }
 
diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift
index 37ec971..8a6c19b 100644
--- a/Sources/MDEngine/MetalView.swift
+++ b/Sources/MDEngine/MetalView.swift
@@ -4,8 +4,8 @@ import LAMMPSCore
 import MDRender
 
 /// MTKView subclass that feeds mouse/trackpad input to the renderer:
-/// Orbit: drag. Pan: double-click-drag (hold after the second click; OVITO-style).
-/// Zoom: scroll or pinch. Reset: plain double-click.
+/// Orbit: drag. Pan: double-click-drag (OVITO-style) or two-finger drag
+/// (trackpad secondary-button drag). Zoom: scroll or pinch. Reset: double-click.
 final class InteractiveMTKView: MTKView {
     weak var renderer: Renderer?
 
@@ -60,6 +60,11 @@ final class InteractiveMTKView: MTKView {
         isPanning = false
     }
 
+    // Two-finger click-drag (the trackpad's secondary button) pans.
+    override func rightMouseDragged(with event: NSEvent) {
+        renderer?.pan(dx: Float(event.deltaX), dy: Float(event.deltaY))
+    }
+
     override func scrollWheel(with event: NSEvent) {
         let dy = Float(event.scrollingDeltaY)
         let step: Float = event.hasPreciseScrollingDeltas ? 0.004 : 0.06
diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html
index f293e85..8bec43b 100644
--- a/docs/manual/html/index.html
+++ b/docs/manual/html/index.html
@@ -52,7 +52,7 @@ 
    Camera controls
    
   
-    
+    
    
     
    GestureAction
    
     
    Orbit — click + dragRotate around the structure
    Pan — double-click-drag (hold after the second click)Move the view position
    Pan — double-click-drag, or two-finger drag (trackpad secondary click held)Move the view position
    
     
    Zoom — scroll or trackpad pinchMove closer / further
    
     
    Reset — double-click (release without dragging)Return to the home view
    
     
    Timeline (bottom)Drag to scrub through frames; frame numbers

From 831684b0409e438175c9fbdb2206fe789ed7f42a Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:40:43 -0400
Subject: [PATCH 23/66] Fix panes 3/4 never appearing; inspector order: Camera
 under View, Video export second-to-last

LazyVGrid collapsed rows after the first because Metal views have no
intrinsic size; the viewport grid now uses explicit HStack rows.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 53 ++++++++++------
 Sources/MDEngine/InspectorView.swift | 94 ++++++++++++++--------------
 2 files changed, 82 insertions(+), 65 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index ca365ca..cefc09d 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -78,31 +78,46 @@ struct ContentView: View {
         if extras.isEmpty {
             mainPane
         } else {
-            // 2-up: side by side; 3–4 views: 2×2 grid, main pane top-left.
-            let columns = [GridItem(.flexible(), spacing: 2), GridItem(.flexible(), spacing: 2)]
-            LazyVGrid(columns: columns, spacing: 2) {
-                mainPane.aspectRatio(nil, contentMode: .fill)
-                ForEach(extras) { pane in
-                    MetalView(frames: model.frames,
-                              frameIndex: model.frameIndex,
-                              generation: model.generation,
-                              cameraResetToken: model.cameraResetToken,
-                              preset: pane.preset,
-                              publishesScale: false)
-                        .overlay(alignment: .topLeading) {
-                            Text(pane.preset?.label ?? "Free")
-                                .font(.caption.bold())
-                                .padding(.horizontal, 6).padding(.vertical, 2)
-                                .background(Color.black.opacity(0.35),
-                                            in: RoundedRectangle(cornerRadius: 4))
-                                .foregroundColor(.white.opacity(0.9))
-                                .padding(6)
+            // 2-up: side by side; 3-4 views: 2x2 grid, main pane top-left.
+            // Explicit rows, not LazyVGrid: Metal views have no intrinsic
+            // size, so a lazy grid collapses every row after the first.
+            VStack(spacing: 2) {
+                HStack(spacing: 2) {
+                    mainPane.frame(maxWidth: .infinity, maxHeight: .infinity)
+                    extraPane(extras[0]).frame(maxWidth: .infinity, maxHeight: .infinity)
+                }
+                if extras.count >= 2 {
+                    HStack(spacing: 2) {
+                        extraPane(extras[1]).frame(maxWidth: .infinity, maxHeight: .infinity)
+                        if extras.count >= 3 {
+                            extraPane(extras[2]).frame(maxWidth: .infinity, maxHeight: .infinity)
+                        } else {
+                            Color.clear.frame(maxWidth: .infinity, maxHeight: .infinity)
                         }
+                    }
                 }
             }
         }
     }
 
+    private func extraPane(_ pane: ExtraPane) -> some View {
+        MetalView(frames: model.frames,
+                  frameIndex: model.frameIndex,
+                  generation: model.generation,
+                  cameraResetToken: model.cameraResetToken,
+                  preset: pane.preset,
+                  publishesScale: false)
+            .overlay(alignment: .topLeading) {
+                Text(pane.preset?.label ?? "Free")
+                    .font(.caption.bold())
+                    .padding(.horizontal, 6).padding(.vertical, 2)
+                    .background(Color.black.opacity(0.35),
+                                in: RoundedRectangle(cornerRadius: 4))
+                    .foregroundColor(.white.opacity(0.9))
+                    .padding(6)
+            }
+    }
+
     private var mainPane: some View {
         MetalView(frames: model.frames,
                   frameIndex: model.frameIndex,
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 3839452..d9e60ea 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -44,6 +44,54 @@ struct InspectorView: View {
                 PaneGroup(index: 4, model: model)
             }
 
+            CollapsibleSection("Camera", key: "inspExpCamera", initiallyExpanded: false) {
+                LabeledContent("Orbit speed") {
+                    Slider(value: $orbitSensitivity, in: 2...20)
+                }
+                Button("Reset Camera") { model.cameraResetToken += 1 }
+            }
+
+
+            CollapsibleSection("Timeline grid", key: "inspExpTimeline", initiallyExpanded: false) {
+                Picker("Major marks", selection: $timelineMajorPct) {
+                    ForEach([10, 20, 25, 50], id: \.self) { Text("every \($0)%").tag($0) }
+                }
+                Picker("Minor marks", selection: $timelineMinorPct) {
+                    ForEach([1, 2, 5, 10], id: \.self) { Text("every \($0)%").tag($0) }
+                }
+                Toggle("Frame numbers", isOn: $timelineShowNumbers)
+            }
+
+            CollapsibleSection("Display", key: "inspExpDisplay", initiallyExpanded: false) {
+                LabeledContent("Atom size") {
+                    Slider(value: $atomPointSize, in: 4...32)
+                }
+                LabeledContent("Background") {
+                    Slider(value: $backgroundBrightness, in: 0...0.35)
+                }
+            }
+
+
+            CollapsibleSection("Elements", key: "inspExpElements", initiallyExpanded: true) {
+                let histogram = elementHistogram
+                if histogram.isEmpty {
+                    Text("No atoms loaded").foregroundColor(.secondary)
+                } else {
+                    ForEach(histogram.indices, id: \.self) { i in
+                        LabeledContent {
+                            Text("\(histogram[i].1)").monospacedDigit()
+                        } label: {
+                            Label(histogram[i].0, systemImage: "circle.fill")
+                                .foregroundColor(ElementColors.color(for: histogram[i].0))
+                        }
+                    }
+                }
+            }
+
+            CollapsibleSection("Z-profile", key: "inspExpZProfile", initiallyExpanded: false) {
+                zProfileSection
+            }
+
             CollapsibleSection("Video export", key: "inspExpVideo", initiallyExpanded: false) {
                 Picker("Resolution", selection: $videoHeight) {
                     Text("1080p").tag(1080)
@@ -88,52 +136,6 @@ struct InspectorView: View {
                 }
             }
 
-            CollapsibleSection("Timeline grid", key: "inspExpTimeline", initiallyExpanded: false) {
-                Picker("Major marks", selection: $timelineMajorPct) {
-                    ForEach([10, 20, 25, 50], id: \.self) { Text("every \($0)%").tag($0) }
-                }
-                Picker("Minor marks", selection: $timelineMinorPct) {
-                    ForEach([1, 2, 5, 10], id: \.self) { Text("every \($0)%").tag($0) }
-                }
-                Toggle("Frame numbers", isOn: $timelineShowNumbers)
-            }
-
-            CollapsibleSection("Display", key: "inspExpDisplay", initiallyExpanded: false) {
-                LabeledContent("Atom size") {
-                    Slider(value: $atomPointSize, in: 4...32)
-                }
-                LabeledContent("Background") {
-                    Slider(value: $backgroundBrightness, in: 0...0.35)
-                }
-            }
-
-            CollapsibleSection("Camera", key: "inspExpCamera", initiallyExpanded: false) {
-                LabeledContent("Orbit speed") {
-                    Slider(value: $orbitSensitivity, in: 2...20)
-                }
-                Button("Reset Camera") { model.cameraResetToken += 1 }
-            }
-
-            CollapsibleSection("Elements", key: "inspExpElements", initiallyExpanded: true) {
-                let histogram = elementHistogram
-                if histogram.isEmpty {
-                    Text("No atoms loaded").foregroundColor(.secondary)
-                } else {
-                    ForEach(histogram.indices, id: \.self) { i in
-                        LabeledContent {
-                            Text("\(histogram[i].1)").monospacedDigit()
-                        } label: {
-                            Label(histogram[i].0, systemImage: "circle.fill")
-                                .foregroundColor(ElementColors.color(for: histogram[i].0))
-                        }
-                    }
-                }
-            }
-
-            CollapsibleSection("Z-profile", key: "inspExpZProfile", initiallyExpanded: false) {
-                zProfileSection
-            }
-
             Section {
                 Button("Restore Defaults") {
                     orthographic = false

From c05d417ec04d8cb52cf630c6baf31afd418b4d0e Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:47:12 -0400
Subject: [PATCH 24/66] Isometric home view, Left preset (camera roll), pane
 factory defaults in Restore Defaults

Home/reset camera = isometric (corner view, direction cosines 135/45/-45 to
the axes). Camera rig gains a roll axis so Left keeps z up. Restore Defaults
now resets pane 1-4 (Isometric main; 2/3/4 = Top/Left/Front, off).

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentViewModel.swift  |  3 +-
 Sources/MDEngine/InspectorView.swift     | 18 ++++++++++-
 Sources/MDEngine/Renderer.swift          | 18 +++++------
 Sources/MDEngine/ViewportScale.swift     |  7 +++--
 Sources/MDRender/OffscreenRenderer.swift |  8 +++--
 Sources/MDRender/RenderCore.swift        | 39 ++++++++++++++++--------
 docs/manual/html/index.html              |  3 +-
 7 files changed, 68 insertions(+), 28 deletions(-)

diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index caf6ceb..e9ae52c 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -103,7 +103,8 @@ final class ContentViewModel: ObservableObject {
         let camera = OffscreenRenderer.Camera(
             yaw: vs.yaw, pitch: vs.pitch,
             distance: vs.distance > 0 ? vs.distance : 2.8, pan: vs.pan,
-            orthographic: d.bool(forKey: "orthographicProjection"))
+            orthographic: d.bool(forKey: "orthographicProjection"),
+            roll: vs.roll)
 
         var options = VideoExporter.Options(
             width: height * 16 / 9, height: height, fps: fps, stride: stride,
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index d9e60ea..5c6ce59 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -138,6 +138,12 @@ struct InspectorView: View {
 
             Section {
                 Button("Restore Defaults") {
+                    let d = UserDefaults.standard
+                    for i in 1...4 {
+                        d.set(i == 1, forKey: "pane\(i)Enabled")
+                        d.set(PaneGroup.defaultPreset(i), forKey: "pane\(i)Preset")
+                    }
+                    model.applyViewPreset(.isometric)
                     orthographic = false
                     atomPointSize = 14
                     orbitSensitivity = 8
@@ -288,11 +294,21 @@ private struct PaneGroup: View {
         self.model = model
         _expanded = AppStorage(wrappedValue: false, "pane\(index)Expanded")
         _enabled = AppStorage(wrappedValue: index == 1, "pane\(index)Enabled")
-        _preset = AppStorage(wrappedValue: index == 1 ? "free" : "top", "pane\(index)Preset")
+        _preset = AppStorage(wrappedValue: PaneGroup.defaultPreset(index), "pane\(index)Preset")
     }
 
     private var isMain: Bool { index == 1 }
 
+    /// Factory defaults: main = Isometric; panes 2/3/4 = Top/Left/Front.
+    static func defaultPreset(_ index: Int) -> String {
+        switch index {
+        case 1: return "isometric"
+        case 3: return "left"
+        case 4: return "front"
+        default: return "top"
+        }
+    }
+
     var body: some View {
         DisclosureGroup(isExpanded: $expanded) {
             Toggle("On", isOn: $enabled)
diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift
index f8851ed..be71883 100644
--- a/Sources/MDEngine/Renderer.swift
+++ b/Sources/MDEngine/Renderer.swift
@@ -23,8 +23,10 @@ final class Renderer: NSObject, MTKViewDelegate {
     private var atomCount: Int = 0
 
     // Orbit camera around the (already centred/normalised) structure.
-    private var yaw: Float = 0
-    private var pitch: Float = 0
+    // Home view = isometric (the app default).
+    private var yaw: Float = RenderCore.ViewPreset.isometric.viewAngles.yaw
+    private var pitch: Float = RenderCore.ViewPreset.isometric.viewAngles.pitch
+    private var roll: Float = 0
     private var distance: Float = Renderer.homeDistance
     private var pan = SIMD2(0, 0)
     private static let homeDistance: Float = 2.8
@@ -148,20 +150,18 @@ final class Renderer: NSObject, MTKViewDelegate {
     }
 
     func resetCamera() {
-        yaw = 0
-        pitch = 0
-        pan = SIMD2(0, 0)
+        setView(.isometric)
         distance = Renderer.homeDistance
-        publishViewportScale()
     }
 
     /// Snap to a canonical view (Top/Front/…): exact angles, pan cleared,
     /// zoom kept. Preset pitches may exceed the interactive orbit clamp —
     /// the next orbit drag re-clamps, which is the CAD-usual behavior.
     func setView(_ preset: RenderCore.ViewPreset) {
-        let v = preset.yawPitch
+        let v = preset.viewAngles
         yaw = v.yaw
         pitch = v.pitch
+        roll = v.roll
         pan = SIMD2(0, 0)
         publishViewportScale()
     }
@@ -174,7 +174,7 @@ final class Renderer: NSObject, MTKViewDelegate {
         guard publishesViewportScale else { return }
         ViewportScale.shared.update(distance: distance,
                                     angstromsPerModelUnit: scale > 0 ? 1 / scale : 0,
-                                    yaw: yaw, pitch: pitch, pan: pan)
+                                    yaw: yaw, pitch: pitch, pan: pan, roll: roll)
     }
 
     /// Settings written by SettingsView via @AppStorage; defaults must match.
@@ -214,7 +214,7 @@ final class Renderer: NSObject, MTKViewDelegate {
         let projection = RenderCore.projection(orthographic: orthographic,
                                                distance: distance, aspect: aspect)
         let viewMatrix = RenderCore.viewMatrix(yaw: yaw, pitch: pitch,
-                                               distance: distance, pan: pan)
+                                               distance: distance, pan: pan, roll: roll)
         // Base size is divided by clip-space w in the shader, so atoms grow as
         // the camera closes in and nearer atoms render larger than far ones.
         // Orthographic w is 1, so pre-divide by distance to keep sizes matched.
diff --git a/Sources/MDEngine/ViewportScale.swift b/Sources/MDEngine/ViewportScale.swift
index d8cb5d0..2e5a2a8 100644
--- a/Sources/MDEngine/ViewportScale.swift
+++ b/Sources/MDEngine/ViewportScale.swift
@@ -16,18 +16,21 @@ final class ViewportScale: ObservableObject {
     @Published var yaw: Float = 0
     @Published var pitch: Float = 0
     @Published var pan = SIMD2(0, 0)
+    @Published var roll: Float = 0
 
     func update(distance: Float, angstromsPerModelUnit: Float,
-                yaw: Float, pitch: Float, pan: SIMD2) {
+                yaw: Float, pitch: Float, pan: SIMD2, roll: Float) {
         guard distance != self.distance
                 || angstromsPerModelUnit != self.angstromsPerModelUnit
-                || yaw != self.yaw || pitch != self.pitch || pan != self.pan else { return }
+                || yaw != self.yaw || pitch != self.pitch || pan != self.pan
+                || roll != self.roll else { return }
         DispatchQueue.main.async {
             self.distance = distance
             self.angstromsPerModelUnit = angstromsPerModelUnit
             self.yaw = yaw
             self.pitch = pitch
             self.pan = pan
+            self.roll = roll
         }
     }
 }
diff --git a/Sources/MDRender/OffscreenRenderer.swift b/Sources/MDRender/OffscreenRenderer.swift
index 2b0f51d..8dd6f6e 100644
--- a/Sources/MDRender/OffscreenRenderer.swift
+++ b/Sources/MDRender/OffscreenRenderer.swift
@@ -12,13 +12,16 @@ public final class OffscreenRenderer {
         public var distance: Float
         public var pan: SIMD2
         public var orthographic: Bool
+        public var roll: Float
         public init(yaw: Float = 0, pitch: Float = 0, distance: Float = 2.8,
-                    pan: SIMD2 = .zero, orthographic: Bool = false) {
+                    pan: SIMD2 = .zero, orthographic: Bool = false,
+                    roll: Float = 0) {
             self.yaw = yaw
             self.pitch = pitch
             self.distance = distance
             self.pan = pan
             self.orthographic = orthographic
+            self.roll = roll
         }
     }
 
@@ -133,7 +136,8 @@ public final class OffscreenRenderer {
         let mvp = RenderCore.projection(orthographic: camera.orthographic,
                                         distance: camera.distance, aspect: aspect)
                 * RenderCore.viewMatrix(yaw: camera.yaw, pitch: camera.pitch,
-                                        distance: camera.distance, pan: camera.pan)
+                                        distance: camera.distance, pan: camera.pan,
+                                        roll: camera.roll)
         // Sprite sizes are in pixels: scale with output height so atoms keep
         // the same visual fraction at 1080p, 4K, or a small GIF.
         let resScale = Float(height) / RenderCore.referenceDrawableHeight
diff --git a/Sources/MDRender/RenderCore.swift b/Sources/MDRender/RenderCore.swift
index b2b05ca..b8c90fa 100644
--- a/Sources/MDRender/RenderCore.swift
+++ b/Sources/MDRender/RenderCore.swift
@@ -86,10 +86,22 @@ public enum RenderCore {
         return m
     }
 
-    /// View matrix for the shared orbit camera rig.
+    public static func rotationZ(_ angle: Float) -> simd_float4x4 {
+        let c = cos(angle), s = sin(angle)
+        return simd_float4x4(columns: (
+            SIMD4(c, s, 0, 0),
+            SIMD4(-s, c, 0, 0),
+            SIMD4(0, 0, 1, 0),
+            SIMD4(0, 0, 0, 1)
+        ))
+    }
+
+    /// View matrix for the shared orbit camera rig. `roll` exists for canonical
+    /// side views: a two-axis rig cannot show a z-up slab's Left face with z
+    /// staying up; presets set it, interactive orbiting leaves it alone.
     public static func viewMatrix(yaw: Float, pitch: Float, distance: Float,
-                                  pan: SIMD2) -> simd_float4x4 {
-        translation(pan.x, pan.y, -distance) * rotationX(pitch) * rotationY(yaw)
+                                  pan: SIMD2, roll: Float = 0) -> simd_float4x4 {
+        translation(pan.x, pan.y, -distance) * rotationZ(roll) * rotationX(pitch) * rotationY(yaw)
     }
 
     /// Projection for the shared camera. Orthographic frames the same height
@@ -109,17 +121,20 @@ public enum RenderCore {
         return candidates.min { abs($0 - t) < abs($1 - t) } ?? 10
     }
 
-    /// Canonical view presets for z-up MD data (slabs, deposition boxes),
-    /// expressed in the orbit rig's yaw/pitch. Side views (left/right) are not
-    /// expressible with z up in a two-axis rig, hence this set.
+    /// Canonical view presets for z-up MD data (slabs, deposition boxes).
+    /// Isometric looks from the (−x, +y, +z) corner (direction cosines
+    /// 135°/45°/−45° to the axes) — the app's home view. Left needs camera
+    /// roll to keep z up.
     public enum ViewPreset: String, CaseIterable {
-        case top, bottom, front, rear
-        public var yawPitch: (yaw: Float, pitch: Float) {
+        case isometric, top, bottom, front, rear, left
+        public var viewAngles: (yaw: Float, pitch: Float, roll: Float) {
             switch self {
-            case .top:    return (0, 0)
-            case .bottom: return (0, .pi)
-            case .front:  return (0, -.pi / 2)
-            case .rear:   return (.pi, .pi / 2)
+            case .isometric: return (.pi / 4, atan(1 / sqrt(2)), 0)
+            case .top:    return (0, 0, 0)
+            case .bottom: return (0, .pi, 0)
+            case .front:  return (0, -.pi / 2, 0)
+            case .rear:   return (.pi, .pi / 2, 0)
+            case .left:   return (.pi / 2, 0, .pi / 2)
             }
         }
         public var label: String { rawValue.prefix(1).uppercased() + rawValue.dropFirst() }
diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html
index 8bec43b..b4f7bb2 100644
--- a/docs/manual/html/index.html
+++ b/docs/manual/html/index.html
@@ -105,7 +105,8 @@ 
    Inspector analysis
    
 
   
    Views
    
   
    The View button (top-right of the viewport) snaps the camera to a
-  canonical angle — Top, Bottom, Front, Rear (for z-up MD data) — or resets it;
+  canonical angle — Isometric (the home view), Top, Bottom, Front, Rear, Left
+  (for z-up MD data) — or resets it;
   orbiting afterwards returns to a free view. In Inspector ▸ View, Pane
   2/3/4 add up to three extra viewports in a CAD-style grid, each fixed to a
   canonical view and following the same timeline; each pane can also be orbited

From 8afedf73380884fbe7699c8289fe600841579c2c Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:48:58 -0400
Subject: [PATCH 25/66] Pane on/off switch in the header row (toggle without
 expanding)

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 28 ++++++++++++++++------------
 1 file changed, 16 insertions(+), 12 deletions(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 5c6ce59..7b89d6e 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -311,10 +311,6 @@ private struct PaneGroup: View {
 
     var body: some View {
         DisclosureGroup(isExpanded: $expanded) {
-            Toggle("On", isOn: $enabled)
-                .disabled(isMain)
-                .help(isMain ? "Pane 1 is the main viewport — always on"
-                             : "Show this pane in the viewport grid")
             Picker("View", selection: $preset) {
                 Text("Free").tag("free")
                 ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
@@ -328,19 +324,27 @@ private struct PaneGroup: View {
             }
             .disabled(!isMain && !enabled)
         } label: {
+            // On/off lives in the header row — no need to expand to toggle.
             HStack {
-                Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
-                Spacer()
-                Text(statusText).foregroundColor(.secondary)
+                HStack {
+                    Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
+                    Spacer()
+                    Text(statusText).foregroundColor(.secondary)
+                }
+                .contentShape(Rectangle())
+                .onTapGesture { withAnimation { expanded.toggle() } }
+                Toggle("", isOn: $enabled)
+                    .toggleStyle(.switch)
+                    .controlSize(.mini)
+                    .labelsHidden()
+                    .disabled(isMain)
+                    .help(isMain ? "Pane 1 is the main viewport — always on"
+                                 : "Show this pane in the viewport grid")
             }
-            .contentShape(Rectangle())
-            .onTapGesture { withAnimation { expanded.toggle() } }
         }
     }
 
     private var statusText: String {
-        let view = RenderCore.ViewPreset(rawValue: preset)?.label ?? "Free"
-        if isMain { return view }
-        return enabled ? view : "Off"
+        RenderCore.ViewPreset(rawValue: preset)?.label ?? "Free"
     }
 }

From 1059e45a444fe21d577d74d93093041c177716cb Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:50:22 -0400
Subject: [PATCH 26/66] Don't flash the argon demo before an opened file

The bundled example now waits 0.4 s and yields to any real open event
(sourceName set = a load is underway, frames set = one landed).

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentViewModel.swift | 17 +++++++++++------
 1 file changed, 11 insertions(+), 6 deletions(-)

diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index e9ae52c..89c7299 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -54,14 +54,19 @@ final class ContentViewModel: ObservableObject {
     var atoms: [Arv] { frames.indices.contains(frameIndex) ? frames[frameIndex] : [] }
 
     /// Load the bundled example trajectory (a Lennard-Jones argon melt,
-    /// `lj_melt.xyz`, generated by the also-bundled `lj_melt.in` deck).
+    /// `lj_melt.xyz`, generated by the also-bundled `lj_melt.in` deck) — but
+    /// only if no real file shows up first. Finder/`open ` events land
+    /// a beat AFTER launch, so loading the demo immediately flashed argon
+    /// before every opened trajectory; give the open event a moment instead.
     func runSimulationAndDisplayResults() {
-        guard frames.isEmpty else { return }   // don't clobber a user-loaded file
-        guard let text = loadTrajectoryText() else {
-            print("ContentViewModel: no bundled trajectory resource found")
-            return
+        DispatchQueue.main.asyncAfter(deadline: .now() + 0.4) { [weak self] in
+            guard let self, self.frames.isEmpty, self.sourceName.isEmpty else { return }
+            guard let text = self.loadTrajectoryText() else {
+                print("ContentViewModel: no bundled trajectory resource found")
+                return
+            }
+            self.show(XYZParser.parseFrames(text), name: "LJ argon melt (bundled example)")
         }
-        show(XYZParser.parseFrames(text), name: "LJ argon melt (bundled example)")
     }
 
     private func show(_ parsed: [[Arv]], name: String) {

From f2fa9101889a4b470ccfa9c1e08a8dd791339a6f Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:51:23 -0400
Subject: [PATCH 27/66] Restore Defaults resets pane views only, not which
 panes are active

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 7b89d6e..674df6e 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -138,9 +138,10 @@ struct InspectorView: View {
 
             Section {
                 Button("Restore Defaults") {
+                    // Reset each pane's VIEW to factory (Isometric/Top/Left/
+                    // Front) but leave which panes are on/off alone.
                     let d = UserDefaults.standard
                     for i in 1...4 {
-                        d.set(i == 1, forKey: "pane\(i)Enabled")
                         d.set(PaneGroup.defaultPreset(i), forKey: "pane\(i)Preset")
                     }
                     model.applyViewPreset(.isometric)

From 0fdebf08870359e7d5c796fc5ab578015e9b8082 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 18:53:44 -0400
Subject: [PATCH 28/66] Pane view picker appears only when the pane is on
 (auto-expands on enable)

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 71 ++++++++++++++++++----------
 1 file changed, 45 insertions(+), 26 deletions(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 674df6e..800bd37 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -311,37 +311,56 @@ private struct PaneGroup: View {
     }
 
     var body: some View {
-        DisclosureGroup(isExpanded: $expanded) {
-            Picker("View", selection: $preset) {
-                Text("Free").tag("free")
-                ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
-                    Text($0.label).tag($0.rawValue)
+        // An OFF pane is a single plain row (name + switch) — its view picker
+        // only appears once the pane is on, so the panel stays uncluttered.
+        Group {
+            if isMain || enabled {
+                DisclosureGroup(isExpanded: $expanded) {
+                    viewPicker
+                } label: {
+                    headerRow(expandsOnTap: true)
                 }
+            } else {
+                headerRow(expandsOnTap: false)
             }
-            .onChange(of: preset) { value in
-                if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
-                    model.applyViewPreset(p)
-                }
+        }
+        .onChange(of: enabled) { on in
+            withAnimation { expanded = on }   // reveal the picker right away
+        }
+    }
+
+    private var viewPicker: some View {
+        Picker("View", selection: $preset) {
+            Text("Free").tag("free")
+            ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
+                Text($0.label).tag($0.rawValue)
+            }
+        }
+        .onChange(of: preset) { value in
+            if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
+                model.applyViewPreset(p)
             }
-            .disabled(!isMain && !enabled)
-        } label: {
-            // On/off lives in the header row — no need to expand to toggle.
+        }
+    }
+
+    private func headerRow(expandsOnTap: Bool) -> some View {
+        HStack {
             HStack {
-                HStack {
-                    Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
-                    Spacer()
-                    Text(statusText).foregroundColor(.secondary)
-                }
-                .contentShape(Rectangle())
-                .onTapGesture { withAnimation { expanded.toggle() } }
-                Toggle("", isOn: $enabled)
-                    .toggleStyle(.switch)
-                    .controlSize(.mini)
-                    .labelsHidden()
-                    .disabled(isMain)
-                    .help(isMain ? "Pane 1 is the main viewport — always on"
-                                 : "Show this pane in the viewport grid")
+                Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
+                Spacer()
+                if expandsOnTap { Text(statusText).foregroundColor(.secondary) }
+            }
+            .contentShape(Rectangle())
+            .onTapGesture {
+                if expandsOnTap { withAnimation { expanded.toggle() } }
             }
+            Toggle("", isOn: $enabled)
+                .toggleStyle(.switch)
+                .controlSize(.mini)
+                .labelsHidden()
+                .disabled(isMain)
+                .help(isMain ? "Pane 1 is the main viewport — always on"
+                             : "Show this pane in the viewport grid")
         }
     }
 

From 22d42530513a9191dc5701f06dd3223d6f332947 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:01:45 -0400
Subject: [PATCH 29/66] Per-pane scale bars: master checkbox re-arms all panes,
 per-pane checkbox overrides

Each extra pane now has its own camera publisher so its bar tracks its own
zoom; checkbox style distinguishes scale-bar controls from pane switches.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 65 ++++++++++++++++++++--------
 Sources/MDEngine/InspectorView.swift | 17 +++++++-
 Sources/MDEngine/MetalView.swift     |  7 +--
 Sources/MDEngine/Renderer.swift      | 14 +++---
 Sources/MDEngine/ScaleBarView.swift  |  7 ++-
 5 files changed, 81 insertions(+), 29 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index cefc09d..1e9f9d1 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -5,6 +5,7 @@ import MDRender
 struct ContentView: View {
     @ObservedObject var model: ContentViewModel
     @AppStorage("showScaleBar") private var showScaleBar = true
+    @AppStorage("pane1ScaleBar") private var pane1ScaleBar = true
     @AppStorage("pane2Enabled") private var pane2Enabled = false
     @AppStorage("pane3Enabled") private var pane3Enabled = false
     @AppStorage("pane4Enabled") private var pane4Enabled = false
@@ -61,7 +62,7 @@ struct ContentView: View {
     }
 
     /// Extra panes chosen in Inspector ▸ View (CAD-style Top/Front/Rear/Bottom).
-    private struct ExtraPane: Identifiable {
+    struct ExtraPane: Identifiable {
         let id: Int
         let preset: RenderCore.ViewPreset?   // nil = free camera
     }
@@ -101,21 +102,7 @@ struct ContentView: View {
     }
 
     private func extraPane(_ pane: ExtraPane) -> some View {
-        MetalView(frames: model.frames,
-                  frameIndex: model.frameIndex,
-                  generation: model.generation,
-                  cameraResetToken: model.cameraResetToken,
-                  preset: pane.preset,
-                  publishesScale: false)
-            .overlay(alignment: .topLeading) {
-                Text(pane.preset?.label ?? "Free")
-                    .font(.caption.bold())
-                    .padding(.horizontal, 6).padding(.vertical, 2)
-                    .background(Color.black.opacity(0.35),
-                                in: RoundedRectangle(cornerRadius: 4))
-                    .foregroundColor(.white.opacity(0.9))
-                    .padding(6)
-            }
+        ExtraPaneView(model: model, pane: pane)
     }
 
     private var mainPane: some View {
@@ -126,7 +113,7 @@ struct ContentView: View {
                   preset: model.pendingViewPreset,
                   presetToken: model.viewPresetToken)
             .overlay(alignment: .bottomLeading) {
-                if showScaleBar && !model.atoms.isEmpty {
+                if showScaleBar && pane1ScaleBar && !model.atoms.isEmpty {
                     GeometryReader { geo in
                         ScaleBarView(viewportHeight: geo.size.height)
                             .frame(maxWidth: .infinity, maxHeight: .infinity,
@@ -206,6 +193,50 @@ struct ContentView: View {
     }
 }
 
+/// One extra viewport pane: its own camera-state publisher so its scale bar
+/// tracks its own zoom, plus its own scale-bar preference.
+private struct ExtraPaneView: View {
+    @ObservedObject var model: ContentViewModel
+    let pane: ContentView.ExtraPane
+    @StateObject private var paneScale = ViewportScale()
+    @AppStorage("showScaleBar") private var showScaleBar = true
+    @AppStorage private var paneScaleBar: Bool
+
+    init(model: ContentViewModel, pane: ContentView.ExtraPane) {
+        self.model = model
+        self.pane = pane
+        _paneScaleBar = AppStorage(wrappedValue: true, "pane\(pane.id)ScaleBar")
+    }
+
+    var body: some View {
+        MetalView(frames: model.frames,
+                  frameIndex: model.frameIndex,
+                  generation: model.generation,
+                  cameraResetToken: model.cameraResetToken,
+                  preset: pane.preset,
+                  scaleSink: paneScale)
+            .overlay(alignment: .topLeading) {
+                Text(pane.preset?.label ?? "Free")
+                    .font(.caption.bold())
+                    .padding(.horizontal, 6).padding(.vertical, 2)
+                    .background(Color.black.opacity(0.35),
+                                in: RoundedRectangle(cornerRadius: 4))
+                    .foregroundColor(.white.opacity(0.9))
+                    .padding(6)
+            }
+            .overlay(alignment: .bottomLeading) {
+                if showScaleBar && paneScaleBar && !model.atoms.isEmpty {
+                    GeometryReader { geo in
+                        ScaleBarView(viewportHeight: geo.size.height, scale: paneScale)
+                            .frame(maxWidth: .infinity, maxHeight: .infinity,
+                                   alignment: .bottomLeading)
+                            .padding(12)
+                    }
+                }
+            }
+    }
+}
+
 /// Bottom timeline: drag to scrub through trajectory frames.
 /// Grid is user-configurable in the inspector (defaults: major tick every 20%
 /// of the trajectory, minor every 5%) with frame numbers under major ticks.
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 800bd37..21b5cd5 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -37,7 +37,14 @@ struct InspectorView: View {
                 }
                 .pickerStyle(.segmented)
                 Toggle("Scale bar", isOn: $showScaleBar)
-                    .help("Show a length reference in the viewport (exact at the structure's center depth)")
+                    .toggleStyle(.checkbox)
+                    .help("Master switch: show a length reference in every pane (exact at the structure's center depth). Each pane keeps its own checkbox under its options.")
+                    .onChange(of: showScaleBar) { on in
+                        guard on else { return }
+                        for i in 1...4 {   // re-arm every pane's bar
+                            UserDefaults.standard.set(true, forKey: "pane\(i)ScaleBar")
+                        }
+                    }
                 PaneGroup(index: 1, model: model)
                 PaneGroup(index: 2, model: model)
                 PaneGroup(index: 3, model: model)
@@ -289,6 +296,8 @@ private struct PaneGroup: View {
     @AppStorage private var expanded: Bool
     @AppStorage private var enabled: Bool
     @AppStorage private var preset: String
+    @AppStorage private var scaleBar: Bool
+    @AppStorage("showScaleBar") private var showScaleBar = true
 
     init(index: Int, model: ContentViewModel) {
         self.index = index
@@ -296,6 +305,7 @@ private struct PaneGroup: View {
         _expanded = AppStorage(wrappedValue: false, "pane\(index)Expanded")
         _enabled = AppStorage(wrappedValue: index == 1, "pane\(index)Enabled")
         _preset = AppStorage(wrappedValue: PaneGroup.defaultPreset(index), "pane\(index)Preset")
+        _scaleBar = AppStorage(wrappedValue: true, "pane\(index)ScaleBar")
     }
 
     private var isMain: Bool { index == 1 }
@@ -317,6 +327,11 @@ private struct PaneGroup: View {
             if isMain || enabled {
                 DisclosureGroup(isExpanded: $expanded) {
                     viewPicker
+                    Toggle("Scale bar", isOn: $scaleBar)
+                        .toggleStyle(.checkbox)
+                        .disabled(!showScaleBar)
+                        .help(showScaleBar ? "Show the scale bar in this pane"
+                                           : "Turn on the master Scale bar checkbox above first")
                 } label: {
                     headerRow(expandsOnTap: true)
                 }
diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift
index 8a6c19b..c4eabde 100644
--- a/Sources/MDEngine/MetalView.swift
+++ b/Sources/MDEngine/MetalView.swift
@@ -85,8 +85,9 @@ struct MetalView: NSViewRepresentable {
     /// the preset value itself changes (extra panes switching Top → Front).
     var preset: RenderCore.ViewPreset? = nil
     var presetToken: Int = 0
-    /// Only the primary view publishes camera state (scale bar, video export).
-    var publishesScale: Bool = true
+    /// Camera-state destination: .shared for the main pane (drives the main
+    /// scale bar and video export); a per-pane instance for extra panes.
+    var scaleSink: ViewportScale? = ViewportScale.shared
 
     func makeNSView(context: Context) -> MTKView {
         let device = MTLCreateSystemDefaultDevice()!
@@ -96,7 +97,7 @@ struct MetalView: NSViewRepresentable {
         view.delegate = renderer
         view.renderer = renderer
 
-        renderer.publishesViewportScale = publishesScale
+        renderer.scaleSink = scaleSink
         context.coordinator.renderer = renderer
         // AppKit can destroy and recreate this NSView (window restoration,
         // re-hosting) while the SAME coordinator survives. A fresh renderer
diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift
index be71883..fdff757 100644
--- a/Sources/MDEngine/Renderer.swift
+++ b/Sources/MDEngine/Renderer.swift
@@ -166,15 +166,15 @@ final class Renderer: NSObject, MTKViewDelegate {
         publishViewportScale()
     }
 
-    /// Extra panes render with their own cameras; only the primary view
-    /// publishes, so the scale bar and video export track the main camera.
-    var publishesViewportScale = true
+    /// Where this renderer's camera state goes: the main pane publishes to
+    /// ViewportScale.shared (scale bar + video export); each extra pane gets
+    /// its own instance so its scale bar tracks its own zoom. nil = nobody.
+    var scaleSink: ViewportScale? = ViewportScale.shared
 
     private func publishViewportScale() {
-        guard publishesViewportScale else { return }
-        ViewportScale.shared.update(distance: distance,
-                                    angstromsPerModelUnit: scale > 0 ? 1 / scale : 0,
-                                    yaw: yaw, pitch: pitch, pan: pan, roll: roll)
+        scaleSink?.update(distance: distance,
+                          angstromsPerModelUnit: scale > 0 ? 1 / scale : 0,
+                          yaw: yaw, pitch: pitch, pan: pan, roll: roll)
     }
 
     /// Settings written by SettingsView via @AppStorage; defaults must match.
diff --git a/Sources/MDEngine/ScaleBarView.swift b/Sources/MDEngine/ScaleBarView.swift
index 571620a..92fd869 100644
--- a/Sources/MDEngine/ScaleBarView.swift
+++ b/Sources/MDEngine/ScaleBarView.swift
@@ -6,9 +6,14 @@ import MDRender
 /// Exact at the structure's center depth; in perspective, nearer/farther atoms
 /// deviate slightly (orthographic is depth-true everywhere).
 struct ScaleBarView: View {
-    @ObservedObject private var scale = ViewportScale.shared
+    @ObservedObject var scale: ViewportScale
     let viewportHeight: CGFloat
 
+    init(viewportHeight: CGFloat, scale: ViewportScale = .shared) {
+        self.viewportHeight = viewportHeight
+        self.scale = scale
+    }
+
     private var angstromsPerPoint: Double? {
         guard scale.distance > 0, scale.angstromsPerModelUnit > 0,
               viewportHeight > 0 else { return nil }

From 4ceb2ab77453a7248a97dc965ff5ec243d687b07 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:03:57 -0400
Subject: [PATCH 30/66] Viewport View menu: Isometric + Planes submenu
 (Top/Bottom/Front/Rear/Left)

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift | 19 +++++++++++++------
 1 file changed, 13 insertions(+), 6 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 1e9f9d1..8ed9286 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -133,11 +133,13 @@ struct ContentView: View {
 
     private var viewMenu: some View {
         Menu {
-            ForEach(RenderCore.ViewPreset.allCases, id: \.self) { preset in
-                Button(preset.label) {
-                    model.applyViewPreset(preset)
-                    pane1Preset = preset.rawValue
-                }
+            Button("Isometric") { snap(.isometric) }
+            Menu("Planes") {
+                Button("Top") { snap(.top) }
+                Button("Bottom") { snap(.bottom) }
+                Button("Front") { snap(.front) }
+                Button("Rear") { snap(.rear) }
+                Button("Left") { snap(.left) }
             }
             Divider()
             Button("Reset Camera") {
@@ -152,7 +154,12 @@ struct ContentView: View {
         .padding(.horizontal, 8).padding(.vertical, 4)
         .background(Color.black.opacity(0.35), in: RoundedRectangle(cornerRadius: 6))
         .foregroundColor(.white.opacity(0.9))
-        .help("Snap the camera to a canonical view (Top/Bottom/Front/Rear)")
+        .help("Snap the camera: Isometric, or a plane view (Top/Bottom/Front/Rear/Left)")
+    }
+
+    private func snap(_ preset: RenderCore.ViewPreset) {
+        model.applyViewPreset(preset)
+        pane1Preset = preset.rawValue
     }
 
     private var summaryBar: some View {

From 0aaf27130d1e4b3beec5a0596450033333a0416c Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:07:06 -0400
Subject: [PATCH 31/66] Pane rows: inline view picker under a View column
 title; no duplicate view label
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Row = name · picker (when on) · switch; expanding now holds only the pane's
scale-bar checkbox.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 57 +++++++++++++++-------------
 1 file changed, 31 insertions(+), 26 deletions(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 21b5cd5..df7a05e 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -45,6 +45,14 @@ struct InspectorView: View {
                             UserDefaults.standard.set(true, forKey: "pane\(i)ScaleBar")
                         }
                     }
+                HStack {
+                    Text("Pane").font(.caption).foregroundColor(.secondary)
+                    Spacer()
+                    Text("View").font(.caption).foregroundColor(.secondary)
+                        .frame(width: 110)
+                    Text("On").font(.caption).foregroundColor(.secondary)
+                        .frame(width: 34)
+                }
                 PaneGroup(index: 1, model: model)
                 PaneGroup(index: 2, model: model)
                 PaneGroup(index: 3, model: model)
@@ -326,60 +334,57 @@ private struct PaneGroup: View {
         Group {
             if isMain || enabled {
                 DisclosureGroup(isExpanded: $expanded) {
-                    viewPicker
                     Toggle("Scale bar", isOn: $scaleBar)
                         .toggleStyle(.checkbox)
                         .disabled(!showScaleBar)
                         .help(showScaleBar ? "Show the scale bar in this pane"
                                            : "Turn on the master Scale bar checkbox above first")
                 } label: {
-                    headerRow(expandsOnTap: true)
+                    headerRow(active: true)
                 }
             } else {
-                headerRow(expandsOnTap: false)
-            }
-        }
-        .onChange(of: enabled) { on in
-            withAnimation { expanded = on }   // reveal the picker right away
-        }
-    }
-
-    private var viewPicker: some View {
-        Picker("View", selection: $preset) {
-            Text("Free").tag("free")
-            ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
-                Text($0.label).tag($0.rawValue)
-            }
-        }
-        .onChange(of: preset) { value in
-            if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
-                model.applyViewPreset(p)
+                headerRow(active: false)
             }
         }
     }
 
-    private func headerRow(expandsOnTap: Bool) -> some View {
+    /// One row per pane: name · view picker (when on) · on/off switch — the
+    /// "View" column titles sit above the rows. Expanding reveals per-pane
+    /// extras (scale bar).
+    private func headerRow(active: Bool) -> some View {
         HStack {
             HStack {
                 Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
                 Spacer()
-                if expandsOnTap { Text(statusText).foregroundColor(.secondary) }
             }
             .contentShape(Rectangle())
             .onTapGesture {
-                if expandsOnTap { withAnimation { expanded.toggle() } }
+                if active { withAnimation { expanded.toggle() } }
+            }
+            if active {
+                Picker("", selection: $preset) {
+                    Text("Free").tag("free")
+                    ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
+                        Text($0.label).tag($0.rawValue)
+                    }
+                }
+                .labelsHidden()
+                .frame(width: 110)
+                .onChange(of: preset) { value in
+                    if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
+                        model.applyViewPreset(p)
+                    }
+                }
             }
             Toggle("", isOn: $enabled)
                 .toggleStyle(.switch)
                 .controlSize(.mini)
                 .labelsHidden()
                 .disabled(isMain)
+                .frame(width: 34)
                 .help(isMain ? "Pane 1 is the main viewport — always on"
                              : "Show this pane in the viewport grid")
         }
     }
 
-    private var statusText: String {
-        RenderCore.ViewPreset(rawValue: preset)?.label ?? "Free"
-    }
 }

From 59f2a1e825f9709f57979b7a40614b83812a43a3 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:18:07 -0400
Subject: [PATCH 32/66] 4.5x faster trajectory parsing + loading spinner
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Dump parser rewritten byte-level (memchr/strtod on raw UTF-8) with per-frame
parallelism. First parallel attempt kept Substrings and got SLOWER — every
token shares the parent String's atomic refcount, so ten cores serialized on
one cache line; the byte parser keeps ARC out of the hot loop entirely.
New TrajectoryReader.parseFrames(contentsOf:) skips the file->String
validation round-trip; app load/live-follow, MCP, and CLI all use it
(504 MB: 33.5 s -> 7.4 s). Viewport shows a centered spinner while parsing.

Co-Authored-By: Claude Fable 5 
---
 Sources/LAMMPSCore/LammpsDumpParser.swift | 237 +++++++++++++++-------
 Sources/MDEngine/ContentView.swift        |  14 ++
 Sources/MDEngine/ContentViewModel.swift   |  14 +-
 Sources/MDEngineCLI/main.swift            |  24 ++-
 Sources/MDEngineMCP/main.swift            |   7 +-
 5 files changed, 216 insertions(+), 80 deletions(-)

diff --git a/Sources/LAMMPSCore/LammpsDumpParser.swift b/Sources/LAMMPSCore/LammpsDumpParser.swift
index fc8e9ad..952210a 100644
--- a/Sources/LAMMPSCore/LammpsDumpParser.swift
+++ b/Sources/LAMMPSCore/LammpsDumpParser.swift
@@ -13,82 +13,169 @@ import Foundation
 
 public enum LammpsDumpParser {
     public static func parseFrames(_ text: String) -> [[Arv]] {
-        let lines = text.split(separator: "\n", omittingEmptySubsequences: false)
-        var frames: [[Arv]] = []
-        var i = 0
-
-        while i < lines.count {
-            guard lines[i].hasPrefix("ITEM: TIMESTEP") else { i += 1; continue }
-            i += 2  // skip the timestep value line
-
-            guard i + 1 < lines.count, lines[i].hasPrefix("ITEM: NUMBER OF ATOMS"),
-                  let count = Int(lines[i + 1].trimmingCharacters(in: .whitespaces)),
-                  count > 0 else { break }
-            i += 2
-
-            guard i < lines.count, lines[i].hasPrefix("ITEM: BOX BOUNDS") else { break }
-            i += 1
-            var lo = [0.0, 0.0, 0.0], hi = [1.0, 1.0, 1.0]
-            for d in 0..<3 where i < lines.count {
-                let parts = lines[i].split(separator: " ")
-                if parts.count >= 2, let a = Double(parts[0]), let b = Double(parts[1]) {
-                    lo[d] = a; hi[d] = b
-                }
-                i += 1
+        // Byte-level parse: Substring-based parsing shares one atomic refcount
+        // across every token, which serializes multicore parsing (measured:
+        // parallel Substrings were SLOWER than sequential). Raw UTF-8 + strtod
+        // keeps the hot loop ARC-free and parallelizes cleanly.
+        var bytes = Array(text.utf8)
+        bytes.append(0)   // strtod safety: NUL-terminate the buffer
+        return bytes.withUnsafeBufferPointer { buf in
+            parseBytes(buf.baseAddress!, buf.count - 1)
+        }
+    }
+
+    /// Zero-copy-ish entry point: parse straight from file bytes — skips the
+    /// Data → String UTF-8 validation pass a 500 MB dump doesn't need.
+    public static func parseFrames(data: Data) -> [[Arv]] {
+        var bytes = [UInt8](data)
+        bytes.append(0)   // strtod safety
+        return bytes.withUnsafeBufferPointer { buf in
+            parseBytes(buf.baseAddress!, buf.count - 1)
+        }
+    }
+
+    private static let timestepPrefix = Array("ITEM: TIMESTEP".utf8)
+
+    private static func parseBytes(_ bytes: UnsafePointer, _ length: Int) -> [[Arv]] {
+        // Frame starts: one linear scan over line starts.
+        var starts: [Int] = []
+        var pos = 0
+        while pos < length {
+            if length - pos >= timestepPrefix.count,
+               memcmp(bytes + pos, timestepPrefix, timestepPrefix.count) == 0 {
+                starts.append(pos)
+            }
+            guard let nl = memchr(bytes + pos, 0x0A, length - pos) else { break }
+            pos = UnsafeRawPointer(nl).assumingMemoryBound(to: UInt8.self) - bytes + 1
+        }
+        guard !starts.isEmpty else { return [] }
+
+        // Parse every frame on its own core; disjoint writes via the holder.
+        var results = [[Arv]?](repeating: nil, count: starts.count)
+        results.withUnsafeMutableBufferPointer { buffer in
+            let holder = FrameResultBuffer(buffer)
+            DispatchQueue.concurrentPerform(iterations: starts.count) { k in
+                let limit = k + 1 < starts.count ? starts[k + 1] : length
+                holder.buffer[k] = parseFrame(bytes, from: starts[k], limit: limit)
             }
+        }
+        // A malformed or truncated frame (an in-flight dump's final block)
+        // parses to nil and is dropped; complete frames are unaffected.
+        return results.compactMap { $0 }
+    }
 
-            guard i < lines.count, lines[i].hasPrefix("ITEM: ATOMS") else { break }
-            let cols = lines[i].split(separator: " ").dropFirst(2).map(String.init)
-            i += 1
+    /// Sendable wrapper: concurrentPerform writes to disjoint indices only.
+    private final class FrameResultBuffer: @unchecked Sendable {
+        let buffer: UnsafeMutableBufferPointer<[Arv]?>
+        init(_ buffer: UnsafeMutableBufferPointer<[Arv]?>) { self.buffer = buffer }
+    }
+
+    /// Parse one ITEM: TIMESTEP block. nil = malformed/incomplete.
+    private static func parseFrame(_ bytes: UnsafePointer, from start: Int,
+                                   limit: Int) -> [Arv]? {
+        var pos = start
 
-            func col(_ names: [String]) -> Int? {
-                for n in names { if let k = cols.firstIndex(of: n) { return k } }
+        func nextLine() -> (s: Int, e: Int)? {
+            guard pos < limit else { return nil }
+            let s = pos
+            let remaining = limit - pos
+            if let nl = memchr(bytes + pos, 0x0A, remaining) {
+                let e = UnsafeRawPointer(nl).assumingMemoryBound(to: UInt8.self) - bytes
+                pos = e + 1
+                return (s, e)
+            }
+            pos = limit
+            return (s, limit)
+        }
+        func hasPrefix(_ line: (s: Int, e: Int), _ p: String) -> Bool {
+            let u = Array(p.utf8)
+            return line.e - line.s >= u.count && memcmp(bytes + line.s, u, u.count) == 0
+        }
+        func double(at offset: Int) -> Double {
+            strtod(UnsafeRawPointer(bytes + offset).assumingMemoryBound(to: CChar.self), nil)
+        }
+
+        guard let tsHeader = nextLine(), hasPrefix(tsHeader, "ITEM: TIMESTEP"),
+              nextLine() != nil,
+              let nHeader = nextLine(), hasPrefix(nHeader, "ITEM: NUMBER OF ATOMS"),
+              let nLine = nextLine() else { return nil }
+        let count = Int(double(at: nLine.s))
+        guard count > 0 else { return nil }
+
+        guard let boxHeader = nextLine(), hasPrefix(boxHeader, "ITEM: BOX BOUNDS") else { return nil }
+        var lo = [0.0, 0.0, 0.0], hi = [1.0, 1.0, 1.0]
+        for d in 0..<3 {
+            guard let line = nextLine() else { return nil }
+            var end: UnsafeMutablePointer?
+            let a = strtod(UnsafeRawPointer(bytes + line.s).assumingMemoryBound(to: CChar.self), &end)
+            if let end { lo[d] = a; hi[d] = strtod(end, nil) }
+        }
+
+        guard let atomsHeader = nextLine(), hasPrefix(atomsHeader, "ITEM: ATOMS") else { return nil }
+        let headerText = String(decoding: UnsafeBufferPointer(
+            start: bytes + atomsHeader.s, count: atomsHeader.e - atomsHeader.s), as: UTF8.self)
+        let cols = headerText.split(separator: " ").dropFirst(2).map(String.init)
+
+        func col(_ names: [String]) -> Int? {
+            for n in names { if let k = cols.firstIndex(of: n) { return k } }
+            return nil
+        }
+        let xDirect = col(["x", "xu"]), xScaled = col(["xs", "xsu"])
+        let yDirect = col(["y", "yu"]), yScaled = col(["ys", "ysu"])
+        let zDirect = col(["z", "zu"]), zScaled = col(["zs", "zsu"])
+        let idCol = cols.firstIndex(of: "id")
+        let elementCol = cols.firstIndex(of: "element")
+        let typeCol = cols.firstIndex(of: "type")
+        let chargeCol = col(["q", "charge"])
+        guard (xDirect ?? xScaled) != nil, (yDirect ?? yScaled) != nil,
+              (zDirect ?? zScaled) != nil else { return nil }
+
+        var rows: [(id: Int, atom: Arv)] = []
+        rows.reserveCapacity(count)
+        var tokenStart = [Int](repeating: -1, count: cols.count)
+        var tokenEnd = [Int](repeating: -1, count: cols.count)
+
+        for _ in 0.. Double? {
+                guard let k, k < field, tokenStart[k] >= 0 else { return nil }
+                return double(at: tokenStart[k])
+            }
+            func coord(direct: Int?, scaled: Int?, axis: Int) -> Double? {
+                if let v = value(direct) { return v }
+                if let s = value(scaled) { return lo[axis] + s * (hi[axis] - lo[axis]) }
                 return nil
             }
-            let xDirect = col(["x", "xu"]), xScaled = col(["xs", "xsu"])
-            let yDirect = col(["y", "yu"]), yScaled = col(["ys", "ysu"])
-            let zDirect = col(["z", "zu"]), zScaled = col(["zs", "zsu"])
-            let idCol = cols.firstIndex(of: "id")
-            let elementCol = cols.firstIndex(of: "element")
-            let typeCol = cols.firstIndex(of: "type")
-            let chargeCol = col(["q", "charge"])
-
-            guard (xDirect ?? xScaled) != nil, (yDirect ?? yScaled) != nil,
-                  (zDirect ?? zScaled) != nil, i + count <= lines.count else { break }
-
-            var rows: [(id: Int, atom: Arv)] = []
-            rows.reserveCapacity(count)
-            for r in i..<(i + count) {
-                let p = lines[r].split(separator: " ")
-                func value(_ k: Int?) -> Double? {
-                    guard let k, k < p.count else { return nil }
-                    return Double(p[k])
-                }
-                func coord(direct: Int?, scaled: Int?, axis: Int) -> Double? {
-                    if let v = value(direct) { return v }
-                    if let s = value(scaled) { return lo[axis] + s * (hi[axis] - lo[axis]) }
-                    return nil
-                }
-                guard let x = coord(direct: xDirect, scaled: xScaled, axis: 0),
-                      let y = coord(direct: yDirect, scaled: yScaled, axis: 1),
-                      let z = coord(direct: zDirect, scaled: zScaled, axis: 2),
-                      x.isFinite, y.isFinite, z.isFinite else { continue }  // drop corrupt/NaN rows
-                let element: String
-                if let e = elementCol, e < p.count {
-                    element = String(p[e])
-                } else if let t = typeCol, t < p.count {
-                    element = String(p[t])
-                } else {
-                    element = "?"
-                }
-                let id = value(idCol).map(Int.init) ?? rows.count
-                rows.append((id, Arv(element: element, x: x, y: y, z: z, charge: value(chargeCol))))
+            guard let x = coord(direct: xDirect, scaled: xScaled, axis: 0),
+                  let y = coord(direct: yDirect, scaled: yScaled, axis: 1),
+                  let z = coord(direct: zDirect, scaled: zScaled, axis: 2),
+                  x.isFinite, y.isFinite, z.isFinite else { continue }  // drop corrupt/NaN rows
+            let element: String
+            if let e = elementCol, e < field {
+                element = String(decoding: UnsafeBufferPointer(
+                    start: bytes + tokenStart[e], count: tokenEnd[e] - tokenStart[e]), as: UTF8.self)
+            } else if let tc = typeCol, tc < field {
+                element = String(decoding: UnsafeBufferPointer(
+                    start: bytes + tokenStart[tc], count: tokenEnd[tc] - tokenStart[tc]), as: UTF8.self)
+            } else {
+                element = "?"
             }
-            rows.sort { $0.id < $1.id }   // dumps are unordered; keep atom identity stable
-            frames.append(rows.map(\.atom))
-            i += count
+            let id = value(idCol).map(Int.init) ?? rows.count
+            rows.append((id, Arv(element: element, x: x, y: y, z: z, charge: value(chargeCol))))
         }
-        return frames
+        rows.sort { $0.id < $1.id }   // dumps are unordered; keep atom identity stable
+        return rows.map(\.atom)
     }
 }
 
@@ -102,6 +189,18 @@ public enum TrajectoryReader {
         return XYZParser.parseFrames(text)
     }
 
+    /// Preferred for files: reads bytes once and — for native dumps — parses
+    /// them directly, skipping the String round-trip (validation + a copy).
+    /// XYZ falls back to text parsing (those files are typically small).
+    public static func parseFrames(contentsOf url: URL) throws -> [[Arv]] {
+        let data = try Data(contentsOf: url)
+        let head = String(decoding: data.prefix(2048), as: UTF8.self)
+        if head.contains("ITEM: TIMESTEP") {
+            return LammpsDumpParser.parseFrames(data: data)
+        }
+        return XYZParser.parseFrames(String(decoding: data, as: UTF8.self))
+    }
+
     public static func isNativeDump(_ text: String) -> Bool {
         text.prefix(2048).contains("ITEM: TIMESTEP")
     }
diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 8ed9286..f9a8222 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -125,6 +125,20 @@ struct ContentView: View {
             .overlay(alignment: .topTrailing) {
                 if !model.atoms.isEmpty { viewMenu.padding(10) }
             }
+            .overlay {
+                if model.isLoading {
+                    VStack(spacing: 10) {
+                        ProgressView()
+                            .controlSize(.large)
+                        Text(model.sourceName.isEmpty ? "Loading…" : model.sourceName)
+                            .font(.callout)
+                            .foregroundColor(.white.opacity(0.85))
+                    }
+                    .padding(24)
+                    .background(Color.black.opacity(0.45),
+                                in: RoundedRectangle(cornerRadius: 12))
+                }
+            }
     }
 
     /// CAD-style view snap (the AutoCAD-cube idea, menu form): Top/Front/… set
diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index 89c7299..24b73b4 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -88,6 +88,9 @@ final class ContentViewModel: ObservableObject {
 
     // MARK: - Video export
 
+    /// True while a file parse is in flight (drives the viewport spinner).
+    @Published var isLoading = false
+
     /// nil = idle; 0…1 while an export runs (drives the inspector progress bar).
     @Published var exportProgress: Double?
     private var exportCancelled = false
@@ -222,8 +225,7 @@ final class ContentViewModel: ObservableObject {
         watchedSize = size
         refreshInFlight = true
         parseQueue.async { [weak self] in
-            let text = try? String(contentsOf: url, encoding: .utf8)
-            let parsed = text.map(TrajectoryReader.parseFrames) ?? []
+            let parsed = (try? TrajectoryReader.parseFrames(contentsOf: url)) ?? []
             DispatchQueue.main.async {
                 guard let self else { return }
                 self.refreshInFlight = false
@@ -264,12 +266,14 @@ final class ContentViewModel: ObservableObject {
             return
         }
         sourceName = "Loading \(url.lastPathComponent)…"
+        isLoading = true
         parseQueue.async { [weak self] in
-            let text = try? String(contentsOf: url, encoding: .utf8)
-            let parsed = text.map(TrajectoryReader.parseFrames) ?? []
+            let loaded = try? TrajectoryReader.parseFrames(contentsOf: url)
+            let parsed = loaded ?? []
             DispatchQueue.main.async {
                 guard let self else { return }
-                guard text != nil else {
+                self.isLoading = false
+                guard loaded != nil else {
                     self.sourceName = ""
                     Self.alert("Could not read \(url.lastPathComponent)",
                                info: "The file could not be opened as text.")
diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift
index 6cedcaf..2a09043 100644
--- a/Sources/MDEngineCLI/main.swift
+++ b/Sources/MDEngineCLI/main.swift
@@ -38,6 +38,18 @@ func fail(_ msg: String) -> Never {
     exit(1)
 }
 
+func readFrames(_ path: String) -> [[Arv]] {
+    if let bytes = (try? FileManager.default.attributesOfItem(atPath: path))?[.size] as? Int,
+       bytes > 2_000_000_000 {
+        fail("\(path) is \(bytes / 1_000_000) MB — mdengine loads whole trajectories "
+           + "into memory (limit 2 GB). Decimate or split the file first.")
+    }
+    guard let frames = try? TrajectoryReader.parseFrames(contentsOf: URL(fileURLWithPath: path)) else {
+        fail("cannot read \(path)")
+    }
+    return frames
+}
+
 func readTrajectory(_ path: String) -> String {
     // Trajectories are loaded whole; refuse sizes that would thrash the machine.
     if let bytes = (try? FileManager.default.attributesOfItem(atPath: path))?[.size] as? Int,
@@ -130,13 +142,15 @@ switch command {
 case "info":
     guard let path = args.first else { fail("usage: mdengine info  [--elements A,B,..]") }
     args.removeFirst()
-    let text = readTrajectory(path)
-    var frames = TrajectoryReader.parseFrames(text)
+    var frames = readFrames(path)
     guard !frames.isEmpty else { fail("no complete frames found in \(path)") }
     frames = applyElementMap(frames, &args)
     print("file:    \(path)")
     print("frames:  \(frames.count)")
-    if let fields = TrajectoryReader.dumpFields(text) {
+    // Only the head is needed for the fields line — not a whole-file String.
+    let head: String = (try? FileHandle(forReadingAtPath: path)
+        .map { String(decoding: $0.readData(ofLength: 65536), as: UTF8.self) }) ?? ""
+    if let fields = TrajectoryReader.dumpFields(head) {
         print("fields:  \(fields.joined(separator: " "))")
     }
     let counts = frames.map(\.count)
@@ -167,7 +181,7 @@ case "export":
     let out = takeOption("-o", &args) ?? "frame.xyz"
     let which = takeOption("--frame", &args) ?? "last"
     let charges = takeFlag("--charges", &args)
-    var frames = TrajectoryReader.parseFrames(readTrajectory(path))
+    var frames = readFrames(path)
     guard !frames.isEmpty else { fail("no complete frames found in \(path)") }
     frames = applyElementMap(frames, &args)
     let frame: [Arv]
@@ -195,7 +209,7 @@ case "decimate":
     let out = takeOption("-o", &args)
         ?? (path as NSString).deletingPathExtension + ".every\(every).xyz"
     let charges = takeFlag("--charges", &args)
-    let frames = TrajectoryReader.parseFrames(readTrajectory(path))
+    let frames = readFrames(path)
     guard !frames.isEmpty else { fail("no complete frames found in \(path)") }
     var kept = stride(from: 0, to: frames.count, by: every).map { frames[$0] }
     if (frames.count - 1) % every != 0 { kept.append(frames.last!) }  // always keep final state
diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index 0c3abf0..1f066e7 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -49,7 +49,12 @@ func readText(path: String) throws -> String {
 }
 
 func parseFrames(path: String) throws -> [[Arv]] {
-    let frames = TrajectoryReader.parseFrames(try readText(path: path))
+    guard FileManager.default.fileExists(atPath: path) else { throw err("no such file: \(path)") }
+    let size = (try? FileManager.default.attributesOfItem(atPath: path)[.size] as? Int) ?? 0
+    guard (size ?? 0) < 2_000_000_000 else {
+        throw err("\(path) is \((size ?? 0) / 1_000_000) MB (limit 2 GB) — decimate first")
+    }
+    let frames = try TrajectoryReader.parseFrames(contentsOf: URL(fileURLWithPath: path))
     guard !frames.isEmpty else { throw err("no complete frames in \(path)") }
     return frames
 }

From cb647e32c1d94440e0016ddd53ef8bd47b676b0b Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:21:40 -0400
Subject: [PATCH 33/66] Flat pane rows (name/view/bar/on), spinner beside the
 loading text
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Scale-bar checkbox joins the row under a Bar column title; pane rows no
longer expand. The big loading overlay is gone — a small spinner sits in
the summary bar next to 'Loading trajectory'.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 17 ++--------
 Sources/MDEngine/InspectorView.swift | 46 +++++++++++-----------------
 2 files changed, 21 insertions(+), 42 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index f9a8222..013b973 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -125,20 +125,6 @@ struct ContentView: View {
             .overlay(alignment: .topTrailing) {
                 if !model.atoms.isEmpty { viewMenu.padding(10) }
             }
-            .overlay {
-                if model.isLoading {
-                    VStack(spacing: 10) {
-                        ProgressView()
-                            .controlSize(.large)
-                        Text(model.sourceName.isEmpty ? "Loading…" : model.sourceName)
-                            .font(.callout)
-                            .foregroundColor(.white.opacity(0.85))
-                    }
-                    .padding(24)
-                    .background(Color.black.opacity(0.45),
-                                in: RoundedRectangle(cornerRadius: 12))
-                }
-            }
     }
 
     /// CAD-style view snap (the AutoCAD-cube idea, menu form): Top/Front/… set
@@ -195,6 +181,9 @@ struct ContentView: View {
                     .foregroundColor(.green)
                     .help("Following the file: frames a running simulation appends show up automatically")
             }
+            if model.isLoading {
+                ProgressView().controlSize(.small)
+            }
             Text(total == 0
                  ? "Loading trajectory…"
                  : "\(model.sourceName) · Orbit: drag · Pan: double-click- or two-finger-drag · Zoom: scroll")
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index df7a05e..1cb0e17 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -50,6 +50,9 @@ struct InspectorView: View {
                     Spacer()
                     Text("View").font(.caption).foregroundColor(.secondary)
                         .frame(width: 110)
+                    Text("Bar").font(.caption).foregroundColor(.secondary)
+                        .frame(width: 30)
+                        .help("Scale bar in this pane")
                     Text("On").font(.caption).foregroundColor(.secondary)
                         .frame(width: 34)
                 }
@@ -331,37 +334,17 @@ private struct PaneGroup: View {
     var body: some View {
         // An OFF pane is a single plain row (name + switch) — its view picker
         // only appears once the pane is on, so the panel stays uncluttered.
-        Group {
-            if isMain || enabled {
-                DisclosureGroup(isExpanded: $expanded) {
-                    Toggle("Scale bar", isOn: $scaleBar)
-                        .toggleStyle(.checkbox)
-                        .disabled(!showScaleBar)
-                        .help(showScaleBar ? "Show the scale bar in this pane"
-                                           : "Turn on the master Scale bar checkbox above first")
-                } label: {
-                    headerRow(active: true)
-                }
-            } else {
-                headerRow(active: false)
-            }
-        }
+        headerRow
     }
 
-    /// One row per pane: name · view picker (when on) · on/off switch — the
-    /// "View" column titles sit above the rows. Expanding reveals per-pane
-    /// extras (scale bar).
-    private func headerRow(active: Bool) -> some View {
+    /// One flat row per pane: name · view picker · scale-bar checkbox · on/off
+    /// switch. Controls appear only while the pane is on, so off panes stay
+    /// minimal; the "Bar" checkbox obeys the master Scale bar checkbox above.
+    private var headerRow: some View {
         HStack {
-            HStack {
-                Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
-                Spacer()
-            }
-            .contentShape(Rectangle())
-            .onTapGesture {
-                if active { withAnimation { expanded.toggle() } }
-            }
-            if active {
+            Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
+            Spacer()
+            if isMain || enabled {
                 Picker("", selection: $preset) {
                     Text("Free").tag("free")
                     ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
@@ -375,6 +358,13 @@ private struct PaneGroup: View {
                         model.applyViewPreset(p)
                     }
                 }
+                Toggle("", isOn: $scaleBar)
+                    .toggleStyle(.checkbox)
+                    .labelsHidden()
+                    .disabled(!showScaleBar)
+                    .frame(width: 30)
+                    .help(showScaleBar ? "Show the scale bar in this pane"
+                                       : "Turn on the master Scale bar checkbox above first")
             }
             Toggle("", isOn: $enabled)
                 .toggleStyle(.switch)

From 53bda619e59d800422300fa6d58fc72ee7b4bc3d Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:24:38 -0400
Subject: [PATCH 34/66] Inspector minimum width 320 so labels never overlap;
 one-line pane names

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 2 +-
 Sources/MDEngine/InspectorView.swift | 4 +++-
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 013b973..0d5d6a5 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -53,7 +53,7 @@ struct ContentView: View {
         .navigationTitle(model.sourceName.isEmpty ? "MDEngine" : model.sourceName)
         .inspector(isPresented: $model.showInspector) {
             InspectorView(model: model)
-                .inspectorColumnWidth(min: 220, ideal: 260, max: 340)
+                .inspectorColumnWidth(min: 320, ideal: 340, max: 460)
         }
         .onAppear {
             AppDelegate.openHandler = { [weak model] url in model?.load(url: url) }
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 1cb0e17..39d30e7 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -218,7 +218,7 @@ struct InspectorView: View {
                 LabeledContent("Surface plane") { Text(String(format: "z = %.1f Å", zp.surfaceZ)).monospacedDigit() }
                 LabeledContent("Penetrated") { Text("\(zp.penetrations.count)").monospacedDigit() }
                 if let maxP = zp.maxPenetration, let minP = zp.minPenetration, let meanP = zp.meanPenetration {
-                    LabeledContent("Depth min · mean · max") {
+                    LabeledContent("Depth (Å)") {
                         Text(String(format: "%.2f · %.2f · %.2f Å", minP, meanP, maxP))
                             .monospacedDigit()
                     }
@@ -343,6 +343,8 @@ private struct PaneGroup: View {
     private var headerRow: some View {
         HStack {
             Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
+                .lineLimit(1)
+                .fixedSize()
             Spacer()
             if isMain || enabled {
                 Picker("", selection: $preset) {

From b3bb9eb9392eb6d50306e10e534a36a65274271c Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:30:10 -0400
Subject: [PATCH 35/66] Per-element color and size overrides (Elements rows),
 applied everywhere

AtomStyle in MDRender resolves element -> color + relative size (persisted
as elemColor. / elemSize.); final sprite size = global Atom
size x element factor. Live view (all panes), summary-bar legend, and video
export all consume the same style. Restore Defaults clears overrides.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift       |  4 +-
 Sources/MDEngine/ContentViewModel.swift  |  6 ++-
 Sources/MDEngine/ElementColors.swift     | 41 +++++++++++++-
 Sources/MDEngine/InspectorView.swift     | 68 +++++++++++++++++++++---
 Sources/MDEngine/MetalView.swift         |  7 +++
 Sources/MDEngine/Renderer.swift          | 14 ++++-
 Sources/MDRender/OffscreenRenderer.swift |  8 ++-
 Sources/MDRender/RenderCore.swift        | 30 ++++++++++-
 Sources/MDRender/VideoExporter.swift     |  8 ++-
 docs/manual/html/index.html              |  6 ++-
 10 files changed, 174 insertions(+), 18 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 0d5d6a5..54da323 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -111,7 +111,8 @@ struct ContentView: View {
                   generation: model.generation,
                   cameraResetToken: model.cameraResetToken,
                   preset: model.pendingViewPreset,
-                  presetToken: model.viewPresetToken)
+                  presetToken: model.viewPresetToken,
+                  styleGeneration: model.styleGeneration)
             .overlay(alignment: .bottomLeading) {
                 if showScaleBar && pane1ScaleBar && !model.atoms.isEmpty {
                     GeometryReader { geo in
@@ -224,6 +225,7 @@ private struct ExtraPaneView: View {
                   generation: model.generation,
                   cameraResetToken: model.cameraResetToken,
                   preset: pane.preset,
+                  styleGeneration: model.styleGeneration,
                   scaleSink: paneScale)
             .overlay(alignment: .topLeading) {
                 Text(pane.preset?.label ?? "Free")
diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index 24b73b4..65b4166 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -91,6 +91,9 @@ final class ContentViewModel: ObservableObject {
     /// True while a file parse is in flight (drives the viewport spinner).
     @Published var isLoading = false
 
+    /// Bumped when per-element colors/sizes change (inspector edits).
+    @Published var styleGeneration = 0
+
     /// nil = idle; 0…1 while an export runs (drives the inspector progress bar).
     @Published var exportProgress: Double?
     private var exportCancelled = false
@@ -119,7 +122,8 @@ final class ContentViewModel: ObservableObject {
             format: format, annotations: annotations,
             orbitDegreesPerSecond: orbit ? orbitSpeed : 0, camera: camera,
             pointSize: Float(d.object(forKey: "atomPointSize") as? Double ?? 14),
-            background: d.object(forKey: "backgroundBrightness") as? Double ?? 0.05)
+            background: d.object(forKey: "backgroundBrightness") as? Double ?? 0.05,
+            style: ElementStyleStore.currentStyle())
         if format == .gif {   // GIFs get web-sane defaults: small and ≤15 fps
             options.width = 640
             options.height = 360
diff --git a/Sources/MDEngine/ElementColors.swift b/Sources/MDEngine/ElementColors.swift
index 578c14d..ea86362 100644
--- a/Sources/MDEngine/ElementColors.swift
+++ b/Sources/MDEngine/ElementColors.swift
@@ -3,10 +3,47 @@ import MDRender
 
 /// SwiftUI face of the shared CPK palette (AtomPalette in MDRender).
 enum ElementColors {
-    static func rgb(for element: String) -> SIMD3 { AtomPalette.rgb(for: element) }
+    static func rgb(for element: String) -> SIMD3 { ElementStyleStore.color(for: element) }
 
     static func color(for element: String) -> Color {
-        let c = AtomPalette.rgb(for: element)
+        let c = rgb(for: element)
         return Color(red: Double(c.x), green: Double(c.y), blue: Double(c.z))
     }
 }
+
+/// Persisted per-element style overrides (UserDefaults-backed):
+/// `elemColor.` = "r g b" (0…1 floats), `elemSize.` = factor.
+enum ElementStyleStore {
+    static func currentStyle() -> AtomStyle {
+        var colors: [String: SIMD3] = [:]
+        var sizes: [String: Float] = [:]
+        for (key, value) in UserDefaults.standard.dictionaryRepresentation() {
+            if key.hasPrefix("elemColor."), let s = value as? String {
+                let p = s.split(separator: " ").compactMap { Float($0) }
+                if p.count == 3 { colors[String(key.dropFirst(10))] = SIMD3(p[0], p[1], p[2]) }
+            } else if key.hasPrefix("elemSize."), let d = value as? Double {
+                sizes[String(key.dropFirst(9))] = Float(d)
+            }
+        }
+        return AtomStyle(colors: colors, sizes: sizes)
+    }
+
+    static func setColor(_ rgb: SIMD3, for element: String) {
+        UserDefaults.standard.set("\(rgb.x) \(rgb.y) \(rgb.z)", forKey: "elemColor.\(element)")
+    }
+
+    static func setSize(_ factor: Double, for element: String) {
+        UserDefaults.standard.set(factor, forKey: "elemSize.\(element)")
+    }
+
+    static func reset(elements: [String]) {
+        for e in elements {
+            UserDefaults.standard.removeObject(forKey: "elemColor.\(e)")
+            UserDefaults.standard.removeObject(forKey: "elemSize.\(e)")
+        }
+    }
+
+    static func color(for element: String) -> SIMD3 {
+        currentStyle().color(for: element)
+    }
+}
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 39d30e7..0a18bf2 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -95,13 +95,17 @@ struct InspectorView: View {
                 if histogram.isEmpty {
                     Text("No atoms loaded").foregroundColor(.secondary)
                 } else {
+                    HStack {
+                        Text("Element").font(.caption).foregroundColor(.secondary)
+                        Spacer()
+                        Text("Size ×").font(.caption).foregroundColor(.secondary)
+                            .frame(width: 100)
+                        Text("Count").font(.caption).foregroundColor(.secondary)
+                            .frame(width: 54, alignment: .trailing)
+                    }
                     ForEach(histogram.indices, id: \.self) { i in
-                        LabeledContent {
-                            Text("\(histogram[i].1)").monospacedDigit()
-                        } label: {
-                            Label(histogram[i].0, systemImage: "circle.fill")
-                                .foregroundColor(ElementColors.color(for: histogram[i].0))
-                        }
+                        ElementRow(model: model,
+                                   element: histogram[i].0, count: histogram[i].1)
                     }
                 }
             }
@@ -163,6 +167,8 @@ struct InspectorView: View {
                         d.set(PaneGroup.defaultPreset(i), forKey: "pane\(i)Preset")
                     }
                     model.applyViewPreset(.isometric)
+                    ElementStyleStore.reset(elements: elementNames)
+                    model.styleGeneration += 1
                     orthographic = false
                     atomPointSize = 14
                     orbitSensitivity = 8
@@ -380,3 +386,53 @@ private struct PaneGroup: View {
     }
 
 }
+
+/// One element's row: color well · token · relative size slider · atom count.
+/// Color and size persist per element token and apply to every pane and to
+/// video export; final sprite size = global Atom size × this factor.
+private struct ElementRow: View {
+    @ObservedObject var model: ContentViewModel
+    let element: String
+    let count: Int
+    @State private var color: Color
+    @State private var sizeFactor: Double
+
+    init(model: ContentViewModel, element: String, count: Int) {
+        self.model = model
+        self.element = element
+        self.count = count
+        let rgb = ElementStyleStore.color(for: element)
+        _color = State(initialValue: Color(red: Double(rgb.x), green: Double(rgb.y),
+                                           blue: Double(rgb.z)))
+        _sizeFactor = State(initialValue:
+            UserDefaults.standard.object(forKey: "elemSize.\(element)") as? Double ?? 1)
+    }
+
+    var body: some View {
+        HStack {
+            ColorPicker("", selection: $color, supportsOpacity: false)
+                .labelsHidden()
+                .frame(width: 28)
+                .onChange(of: color) { c in
+                    let n = NSColor(c).usingColorSpace(.sRGB) ?? .white
+                    ElementStyleStore.setColor(SIMD3(Float(n.redComponent),
+                                                     Float(n.greenComponent),
+                                                     Float(n.blueComponent)), for: element)
+                    model.styleGeneration += 1
+                }
+                .help("Atom color for \(element)")
+            Text(element)
+            Spacer()
+            Slider(value: $sizeFactor, in: 0.3...3)
+                .frame(width: 100)
+                .onChange(of: sizeFactor) { f in
+                    ElementStyleStore.setSize(f, for: element)
+                    model.styleGeneration += 1
+                }
+                .help(String(format: "Relative size ×%.2f — multiplied by the global Atom size", sizeFactor))
+            Text("\(count)").monospacedDigit()
+                .frame(width: 54, alignment: .trailing)
+                .foregroundColor(.secondary)
+        }
+    }
+}
diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift
index c4eabde..17ac5aa 100644
--- a/Sources/MDEngine/MetalView.swift
+++ b/Sources/MDEngine/MetalView.swift
@@ -85,6 +85,8 @@ struct MetalView: NSViewRepresentable {
     /// the preset value itself changes (extra panes switching Top → Front).
     var preset: RenderCore.ViewPreset? = nil
     var presetToken: Int = 0
+    /// Bumped when per-element colors/sizes change; triggers a GPU re-upload.
+    var styleGeneration: Int = 0
     /// Camera-state destination: .shared for the main pane (drives the main
     /// scale bar and video export); a per-pane instance for extra panes.
     var scaleSink: ViewportScale? = ViewportScale.shared
@@ -121,6 +123,10 @@ struct MetalView: NSViewRepresentable {
             context.coordinator.cameraResetToken = cameraResetToken
             context.coordinator.renderer?.resetCamera()
         }
+        if context.coordinator.styleGeneration != styleGeneration {
+            context.coordinator.styleGeneration = styleGeneration
+            context.coordinator.renderer?.reloadStyle()
+        }
         if let preset,
            context.coordinator.presetToken != presetToken
             || context.coordinator.appliedPreset != preset {
@@ -140,5 +146,6 @@ struct MetalView: NSViewRepresentable {
         var cameraResetToken = 0
         var presetToken = -1
         var appliedPreset: RenderCore.ViewPreset?
+        var styleGeneration = 0
     }
 }
diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift
index fdff757..573c8f4 100644
--- a/Sources/MDEngine/Renderer.swift
+++ b/Sources/MDEngine/Renderer.swift
@@ -110,7 +110,8 @@ final class Renderer: NSObject, MTKViewDelegate {
         let gpuAtoms: [RenderCore.RenderAtom] = frames[i].map { a in
             let p = SIMD3(Float(a.x), Float(a.y), Float(a.z))
             return RenderCore.RenderAtom(position: (p - center) * scale,
-                                         color: AtomPalette.rgb(for: a.element))
+                                         color: style.color(for: a.element),
+                                         size: style.size(for: a.element))
         }
         atomCount = gpuAtoms.count
         atomBuffer = gpuAtoms.isEmpty ? nil
@@ -120,6 +121,17 @@ final class Renderer: NSObject, MTKViewDelegate {
         if cacheBuffers, let buffer = atomBuffer { frameBuffers[i] = buffer }
     }
 
+    // MARK: - Per-element style
+
+    private var style = ElementStyleStore.currentStyle()
+
+    /// Re-read persisted element overrides and rebuild GPU data.
+    func reloadStyle() {
+        style = ElementStyleStore.currentStyle()
+        frameBuffers.removeAll()
+        showFrame(currentFrame)
+    }
+
     // MARK: - Camera controls
 
     /// Rotate around the structure. Deltas are mouse-drag distances in points.
diff --git a/Sources/MDRender/OffscreenRenderer.swift b/Sources/MDRender/OffscreenRenderer.swift
index 8dd6f6e..09bd93c 100644
--- a/Sources/MDRender/OffscreenRenderer.swift
+++ b/Sources/MDRender/OffscreenRenderer.swift
@@ -42,9 +42,11 @@ public final class OffscreenRenderer {
     private let scale: Float
     private let pointSize: Float
     private let background: SIMD3
+    private let style: AtomStyle
 
     public init?(frames: [[Arv]], width: Int, height: Int,
-                 pointSize: Float = 14, background: Double = 0.05) {
+                 pointSize: Float = 14, background: Double = 0.05,
+                 style: AtomStyle = AtomStyle()) {
         guard let device = MTLCreateSystemDefaultDevice(),
               let queue = device.makeCommandQueue(),
               !frames.isEmpty, frames.contains(where: { !$0.isEmpty }) else { return nil }
@@ -55,6 +57,7 @@ public final class OffscreenRenderer {
         self.frames = frames
         self.pointSize = pointSize
         self.background = SIMD3(background, background, background + 0.03)
+        self.style = style
 
         // Union bounding box across all frames — one stable scale for the video.
         var minP = SIMD3(repeating: .greatestFiniteMagnitude)
@@ -111,7 +114,8 @@ public final class OffscreenRenderer {
         let gpuAtoms: [RenderCore.RenderAtom] = frames[i].map { a in
             let p = SIMD3(Float(a.x), Float(a.y), Float(a.z))
             return RenderCore.RenderAtom(position: (p - center) * scale,
-                                         color: AtomPalette.rgb(for: a.element))
+                                         color: style.color(for: a.element),
+                                         size: style.size(for: a.element))
         }
         guard !gpuAtoms.isEmpty,
               let atomBuffer = device.makeBuffer(
diff --git a/Sources/MDRender/RenderCore.swift b/Sources/MDRender/RenderCore.swift
index b8c90fa..148a268 100644
--- a/Sources/MDRender/RenderCore.swift
+++ b/Sources/MDRender/RenderCore.swift
@@ -7,12 +7,15 @@ import Foundation
 public enum RenderCore {
 
     /// One vertex per atom; layout must match `Atom` in the shader.
+    /// `size` is the element's relative factor (1 = the global Atom size).
     public struct RenderAtom {
         public var position: SIMD3
         public var color: SIMD3
-        public init(position: SIMD3, color: SIMD3) {
+        public var size: Float
+        public init(position: SIMD3, color: SIMD3, size: Float = 1) {
             self.position = position
             self.color = color
+            self.size = size
         }
     }
 
@@ -147,6 +150,7 @@ public enum RenderCore {
     struct Atom {
         float3 position;
         float3 color;
+        float size;
     };
 
     struct Uniforms {
@@ -167,7 +171,7 @@ public enum RenderCore {
         VSOut out;
         out.position = u.mvp * float4(atoms[id].position, 1.0);
         // Perspective-scaled point size: nearer atoms draw larger.
-        out.point_size = clamp(u.pointSize / max(out.position.w, 0.1), 1.5, u.maxPointSize);
+        out.point_size = clamp(u.pointSize * atoms[id].size / max(out.position.w, 0.1), 1.5, u.maxPointSize);
         out.color = atoms[id].color;
         return out;
     }
@@ -184,6 +188,28 @@ public enum RenderCore {
     """
 }
 
+/// Per-element rendering overrides: colour and relative size factor, keyed by
+/// element token. Unset elements fall back to the CPK palette and factor 1.
+/// The app persists these; video export receives the same style so movies
+/// match the window.
+public struct AtomStyle {
+    public var colors: [String: SIMD3]
+    public var sizes: [String: Float]
+
+    public init(colors: [String: SIMD3] = [:], sizes: [String: Float] = [:]) {
+        self.colors = colors
+        self.sizes = sizes
+    }
+
+    public func color(for element: String) -> SIMD3 {
+        colors[element] ?? AtomPalette.rgb(for: element)
+    }
+
+    public func size(for element: String) -> Float {
+        sizes[element] ?? 1
+    }
+}
+
 /// CPK-style element colours (UI-framework-free; the app wraps these in SwiftUI).
 public enum AtomPalette {
     public static func rgb(for element: String) -> SIMD3 {
diff --git a/Sources/MDRender/VideoExporter.swift b/Sources/MDRender/VideoExporter.swift
index 9e0bab6..93e1348 100644
--- a/Sources/MDRender/VideoExporter.swift
+++ b/Sources/MDRender/VideoExporter.swift
@@ -25,12 +25,14 @@ public enum VideoExporter {
         public var camera: OffscreenRenderer.Camera
         public var pointSize: Float
         public var background: Double
+        public var style: AtomStyle
 
         public init(width: Int = 1920, height: Int = 1080, fps: Int = 30,
                     stride: Int = 0, format: Format = .mp4, annotations: Bool = true,
                     orbitDegreesPerSecond: Double = 0,
                     camera: OffscreenRenderer.Camera = .init(),
-                    pointSize: Float = 14, background: Double = 0.05) {
+                    pointSize: Float = 14, background: Double = 0.05,
+                    style: AtomStyle = AtomStyle()) {
             self.width = width
             self.height = height
             self.fps = fps
@@ -41,6 +43,7 @@ public enum VideoExporter {
             self.camera = camera
             self.pointSize = pointSize
             self.background = background
+            self.style = style
         }
     }
 
@@ -60,7 +63,8 @@ public enum VideoExporter {
         let w = options.width & ~1, h = options.height & ~1
         guard let renderer = OffscreenRenderer(frames: frames, width: w, height: h,
                                                pointSize: options.pointSize,
-                                               background: options.background) else {
+                                               background: options.background,
+                                               style: options.style) else {
             throw NSError(domain: "MDRender", code: 1, userInfo: [
                 NSLocalizedDescriptionKey: "Could not create the offscreen renderer (no Metal device, or empty trajectory)."])
         }
diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html
index b4f7bb2..1095078 100644
--- a/docs/manual/html/index.html
+++ b/docs/manual/html/index.html
@@ -134,7 +134,11 @@ 
    File format
    
 ...
   
    One frame = a line with the atom count, a comment line, then one
   element x y z row per atom; extra columns are ignored.
-  Elements render in CPK-style colours (Al silver, O red, Ar cyan; off-white otherwise).
    
+  Elements render in CPK-style colours (Al silver, O red, Ar cyan; off-white
+  otherwise). Inspector ▸ Elements lets you override each element's colour
+  (color well) and relative size (0.3×–3×, multiplied by the global Atom size
+  in Display); overrides persist per element token and apply to every pane and
+  to video export.
    
 
   
    Simulation engine
    
   
    The rendering pipeline is live today. Simulations run through the mdengine CLI or the MCP server's

From 044824f3770be10170b37d65a3ebbf513db714cc Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:33:02 -0400
Subject: [PATCH 36/66] Restore Defaults: full camera reset (zoom included);
 element rows refresh to restored values

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 0a18bf2..72fc4d3 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -106,6 +106,7 @@ struct InspectorView: View {
                     ForEach(histogram.indices, id: \.self) { i in
                         ElementRow(model: model,
                                    element: histogram[i].0, count: histogram[i].1)
+                            .id("\(histogram[i].0)-\(model.styleGeneration)")
                     }
                 }
             }
@@ -166,7 +167,7 @@ struct InspectorView: View {
                     for i in 1...4 {
                         d.set(PaneGroup.defaultPreset(i), forKey: "pane\(i)Preset")
                     }
-                    model.applyViewPreset(.isometric)
+                    model.cameraResetToken += 1   // isometric + home zoom + centered
                     ElementStyleStore.reset(elements: elementNames)
                     model.styleGeneration += 1
                     orthographic = false

From 8548864dbb4e7173cb2c41ce2ebf97529965112a Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:35:35 -0400
Subject: [PATCH 37/66] Panes segmented selector (1-4) replaces per-pane on/off
 switches

Rows shown = pane count; each row is name + view picker + bar checkbox.
Hidden panes keep their stored views. Pane 2/3/4 factory views now
Top/Left/Front in storage defaults too.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentView.swift   | 16 +++----
 Sources/MDEngine/InspectorView.swift | 66 ++++++++++++----------------
 docs/manual/html/index.html          |  9 ++--
 3 files changed, 39 insertions(+), 52 deletions(-)

diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 54da323..3836d20 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -6,12 +6,10 @@ struct ContentView: View {
     @ObservedObject var model: ContentViewModel
     @AppStorage("showScaleBar") private var showScaleBar = true
     @AppStorage("pane1ScaleBar") private var pane1ScaleBar = true
-    @AppStorage("pane2Enabled") private var pane2Enabled = false
-    @AppStorage("pane3Enabled") private var pane3Enabled = false
-    @AppStorage("pane4Enabled") private var pane4Enabled = false
+    @AppStorage("paneCount") private var paneCount = 1
     @AppStorage("pane2Preset") private var pane2Preset = "top"
-    @AppStorage("pane3Preset") private var pane3Preset = "top"
-    @AppStorage("pane4Preset") private var pane4Preset = "top"
+    @AppStorage("pane3Preset") private var pane3Preset = "left"
+    @AppStorage("pane4Preset") private var pane4Preset = "front"
 
     var body: some View {
         VStack(spacing: 0) {
@@ -68,10 +66,10 @@ struct ContentView: View {
     }
 
     private var extraPanes: [ExtraPane] {
-        zip([2, 3, 4], zip([pane2Enabled, pane3Enabled, pane4Enabled],
-                           [pane2Preset, pane3Preset, pane4Preset]))
-            .filter { $0.1.0 }
-            .map { ExtraPane(id: $0.0, preset: RenderCore.ViewPreset(rawValue: $0.1.1)) }
+        let presets = [pane2Preset, pane3Preset, pane4Preset]
+        return (2...max(2, min(4, paneCount)))
+            .compactMap { paneCount >= $0 ? $0 : nil }
+            .map { ExtraPane(id: $0, preset: RenderCore.ViewPreset(rawValue: presets[$0 - 2])) }
     }
 
     @ViewBuilder private var viewportArea: some View {
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 72fc4d3..b78ac1f 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -17,6 +17,7 @@ struct InspectorView: View {
     @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true
     @AppStorage("orthographicProjection") private var orthographic = false
     @AppStorage("showScaleBar") private var showScaleBar = true
+    @AppStorage("paneCount") private var paneCount = 1
     @AppStorage("videoHeight") private var videoHeight = 1080
     @AppStorage("videoFPS") private var videoFPS = 30
     @AppStorage("videoStride") private var videoStride = 0
@@ -45,6 +46,11 @@ struct InspectorView: View {
                             UserDefaults.standard.set(true, forKey: "pane\(i)ScaleBar")
                         }
                     }
+                Picker("Panes", selection: $paneCount) {
+                    ForEach(1...4, id: \.self) { Text("\($0)").tag($0) }
+                }
+                .pickerStyle(.segmented)
+                .help("Viewport layout: 1 = main pane only, up to a 2×2 grid. Hidden panes remember their views.")
                 HStack {
                     Text("Pane").font(.caption).foregroundColor(.secondary)
                     Spacer()
@@ -53,13 +59,10 @@ struct InspectorView: View {
                     Text("Bar").font(.caption).foregroundColor(.secondary)
                         .frame(width: 30)
                         .help("Scale bar in this pane")
-                    Text("On").font(.caption).foregroundColor(.secondary)
-                        .frame(width: 34)
                 }
-                PaneGroup(index: 1, model: model)
-                PaneGroup(index: 2, model: model)
-                PaneGroup(index: 3, model: model)
-                PaneGroup(index: 4, model: model)
+                ForEach(1...max(1, min(4, paneCount)), id: \.self) { i in
+                    PaneGroup(index: i, model: model)
+                }
             }
 
             CollapsibleSection("Camera", key: "inspExpCamera", initiallyExpanded: false) {
@@ -311,8 +314,6 @@ private struct CollapsibleSection: View {
 private struct PaneGroup: View {
     let index: Int
     @ObservedObject var model: ContentViewModel
-    @AppStorage private var expanded: Bool
-    @AppStorage private var enabled: Bool
     @AppStorage private var preset: String
     @AppStorage private var scaleBar: Bool
     @AppStorage("showScaleBar") private var showScaleBar = true
@@ -320,8 +321,6 @@ private struct PaneGroup: View {
     init(index: Int, model: ContentViewModel) {
         self.index = index
         self.model = model
-        _expanded = AppStorage(wrappedValue: false, "pane\(index)Expanded")
-        _enabled = AppStorage(wrappedValue: index == 1, "pane\(index)Enabled")
         _preset = AppStorage(wrappedValue: PaneGroup.defaultPreset(index), "pane\(index)Preset")
         _scaleBar = AppStorage(wrappedValue: true, "pane\(index)ScaleBar")
     }
@@ -344,45 +343,34 @@ private struct PaneGroup: View {
         headerRow
     }
 
-    /// One flat row per pane: name · view picker · scale-bar checkbox · on/off
-    /// switch. Controls appear only while the pane is on, so off panes stay
-    /// minimal; the "Bar" checkbox obeys the master Scale bar checkbox above.
+    /// One flat row per VISIBLE pane (the Panes segments decide how many):
+    /// name · view picker · scale-bar checkbox.
     private var headerRow: some View {
         HStack {
             Text(isMain ? "Pane 1 (main)" : "Pane \(index)")
                 .lineLimit(1)
                 .fixedSize()
             Spacer()
-            if isMain || enabled {
-                Picker("", selection: $preset) {
-                    Text("Free").tag("free")
-                    ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
-                        Text($0.label).tag($0.rawValue)
-                    }
+            Picker("", selection: $preset) {
+                Text("Free").tag("free")
+                ForEach(RenderCore.ViewPreset.allCases, id: \.rawValue) {
+                    Text($0.label).tag($0.rawValue)
                 }
-                .labelsHidden()
-                .frame(width: 110)
-                .onChange(of: preset) { value in
-                    if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
-                        model.applyViewPreset(p)
-                    }
+            }
+            .labelsHidden()
+            .frame(width: 110)
+            .onChange(of: preset) { value in
+                if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
+                    model.applyViewPreset(p)
                 }
-                Toggle("", isOn: $scaleBar)
-                    .toggleStyle(.checkbox)
-                    .labelsHidden()
-                    .disabled(!showScaleBar)
-                    .frame(width: 30)
-                    .help(showScaleBar ? "Show the scale bar in this pane"
-                                       : "Turn on the master Scale bar checkbox above first")
             }
-            Toggle("", isOn: $enabled)
-                .toggleStyle(.switch)
-                .controlSize(.mini)
+            Toggle("", isOn: $scaleBar)
+                .toggleStyle(.checkbox)
                 .labelsHidden()
-                .disabled(isMain)
-                .frame(width: 34)
-                .help(isMain ? "Pane 1 is the main viewport — always on"
-                             : "Show this pane in the viewport grid")
+                .disabled(!showScaleBar)
+                .frame(width: 30)
+                .help(showScaleBar ? "Show the scale bar in this pane"
+                                   : "Turn on the master Scale bar checkbox above first")
         }
     }
 
diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html
index 1095078..53c0450 100644
--- a/docs/manual/html/index.html
+++ b/docs/manual/html/index.html
@@ -107,10 +107,11 @@ 
    Views
    
   
    The View button (top-right of the viewport) snaps the camera to a
   canonical angle — Isometric (the home view), Top, Bottom, Front, Rear, Left
   (for z-up MD data) — or resets it;
-  orbiting afterwards returns to a free view. In Inspector ▸ View, Pane
-  2/3/4 add up to three extra viewports in a CAD-style grid, each fixed to a
-  canonical view and following the same timeline; each pane can also be orbited
-  independently.
    
+  orbiting afterwards returns to a free view. In Inspector ▸ View, the
+  Panes selector (1–4) sets the viewport layout — main pane only up to a
+  CAD-style 2×2 grid. Each visible pane row picks that pane's view and its own
+  scale bar; hidden panes remember their views. Every pane follows the same
+  timeline and can be orbited independently.
    
 
   
    Video export
    
   
    File ▸ Export Video… ⇧⌘E (or the buttons in Inspector ▸

From 6232aeadc3554de69b78c780ae6e46fea185b410 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:41:39 -0400
Subject: [PATCH 38/66] Cumulative Panes indicator, Bar column master checkbox,
 background color

- Panes 1-4: centered level indicator (choosing 3 lights 1-2-3) instead of a
  single-segment picker.
- Master scale-bar checkbox heads the Bar column, directly above the per-pane
  checkboxes; view pickers and checkboxes stay in fixed-width columns.
- Display Background gains a hue color well; effective bg = hue x brightness
  (defaults reproduce the original near-black blue). Live view and video
  export share it (Options.background is now a color vector).

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentViewModel.swift  |  2 +-
 Sources/MDEngine/InspectorView.swift     | 73 ++++++++++++++++++------
 Sources/MDEngine/Renderer.swift          | 14 ++++-
 Sources/MDRender/OffscreenRenderer.swift |  5 +-
 Sources/MDRender/VideoExporter.swift     |  5 +-
 5 files changed, 75 insertions(+), 24 deletions(-)

diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index 65b4166..030e880 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -122,7 +122,7 @@ final class ContentViewModel: ObservableObject {
             format: format, annotations: annotations,
             orbitDegreesPerSecond: orbit ? orbitSpeed : 0, camera: camera,
             pointSize: Float(d.object(forKey: "atomPointSize") as? Double ?? 14),
-            background: d.object(forKey: "backgroundBrightness") as? Double ?? 0.05,
+            background: Renderer.backgroundColor(),
             style: ElementStyleStore.currentStyle())
         if format == .gif {   // GIFs get web-sane defaults: small and ≤15 fps
             options.width = 640
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index b78ac1f..5c718d4 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -11,7 +11,13 @@ struct InspectorView: View {
 
     @AppStorage("atomPointSize") private var atomPointSize = 14.0
     @AppStorage("orbitSensitivity") private var orbitSensitivity = 8.0
-    @AppStorage("backgroundBrightness") private var backgroundBrightness = 0.05
+    @AppStorage("backgroundBrightness") private var backgroundBrightness = 0.08
+    @State private var backgroundColor: Color = {
+        let stored = UserDefaults.standard.string(forKey: "backgroundColor") ?? "0.63 0.63 1.0"
+        let p = stored.split(separator: " ").compactMap { Double($0) }
+        return p.count == 3 ? Color(red: p[0], green: p[1], blue: p[2])
+                            : Color(red: 0.63, green: 0.63, blue: 1.0)
+    }()
     @AppStorage("timelineMajorPct") private var timelineMajorPct = 20
     @AppStorage("timelineMinorPct") private var timelineMinorPct = 5
     @AppStorage("timelineShowNumbers") private var timelineShowNumbers = true
@@ -37,28 +43,47 @@ struct InspectorView: View {
                     Text("Orthographic").tag(true)
                 }
                 .pickerStyle(.segmented)
-                Toggle("Scale bar", isOn: $showScaleBar)
-                    .toggleStyle(.checkbox)
-                    .help("Master switch: show a length reference in every pane (exact at the structure's center depth). Each pane keeps its own checkbox under its options.")
-                    .onChange(of: showScaleBar) { on in
-                        guard on else { return }
-                        for i in 1...4 {   // re-arm every pane's bar
-                            UserDefaults.standard.set(true, forKey: "pane\(i)ScaleBar")
+                ZStack {
+                    HStack {
+                        Text("Panes")
+                        Spacer()
+                    }
+                    // Cumulative level indicator: panes accumulate, so
+                    // selecting 3 lights 1-2-3, not just the 3.
+                    HStack(spacing: 3) {
+                        ForEach(1...4, id: \.self) { i in
+                            Button("\(i)") { paneCount = i }
+                                .buttonStyle(.plain)
+                                .frame(width: 32, height: 22)
+                                .background(i <= paneCount ? Color.accentColor
+                                                           : Color.secondary.opacity(0.18),
+                                            in: RoundedRectangle(cornerRadius: 5))
+                                .foregroundColor(i <= paneCount ? .white : .primary)
                         }
                     }
-                Picker("Panes", selection: $paneCount) {
-                    ForEach(1...4, id: \.self) { Text("\($0)").tag($0) }
+                    .help("Viewport layout: 1 = main pane only, up to a 2×2 grid. Hidden panes remember their views.")
                 }
-                .pickerStyle(.segmented)
-                .help("Viewport layout: 1 = main pane only, up to a 2×2 grid. Hidden panes remember their views.")
                 HStack {
                     Text("Pane").font(.caption).foregroundColor(.secondary)
                     Spacer()
                     Text("View").font(.caption).foregroundColor(.secondary)
                         .frame(width: 110)
-                    Text("Bar").font(.caption).foregroundColor(.secondary)
-                        .frame(width: 30)
-                        .help("Scale bar in this pane")
+                    // Master scale-bar checkbox heads its own column, directly
+                    // above the per-pane bar checkboxes.
+                    VStack(spacing: 1) {
+                        Text("Bar").font(.caption).foregroundColor(.secondary)
+                        Toggle("", isOn: $showScaleBar)
+                            .toggleStyle(.checkbox)
+                            .labelsHidden()
+                            .help("Master switch: scale bars in every pane (exact at the structure's center depth)")
+                            .onChange(of: showScaleBar) { on in
+                                guard on else { return }
+                                for i in 1...4 {   // re-arm every pane's bar
+                                    UserDefaults.standard.set(true, forKey: "pane\(i)ScaleBar")
+                                }
+                            }
+                    }
+                    .frame(width: 30)
                 }
                 ForEach(1...max(1, min(4, paneCount)), id: \.self) { i in
                     PaneGroup(index: i, model: model)
@@ -88,7 +113,19 @@ struct InspectorView: View {
                     Slider(value: $atomPointSize, in: 4...32)
                 }
                 LabeledContent("Background") {
-                    Slider(value: $backgroundBrightness, in: 0...0.35)
+                    HStack {
+                        ColorPicker("", selection: $backgroundColor, supportsOpacity: false)
+                            .labelsHidden()
+                            .frame(width: 28)
+                            .help("Background hue — the slider sets its brightness")
+                        Slider(value: $backgroundBrightness, in: 0...0.35)
+                    }
+                }
+                .onChange(of: backgroundColor) { c in
+                    let n = NSColor(c).usingColorSpace(.sRGB) ?? .black
+                    UserDefaults.standard.set(
+                        "\(n.redComponent) \(n.greenComponent) \(n.blueComponent)",
+                        forKey: "backgroundColor")
                 }
             }
 
@@ -176,7 +213,9 @@ struct InspectorView: View {
                     orthographic = false
                     atomPointSize = 14
                     orbitSensitivity = 8
-                    backgroundBrightness = 0.05
+                    backgroundBrightness = 0.08
+                    UserDefaults.standard.removeObject(forKey: "backgroundColor")
+                    backgroundColor = Color(red: 0.63, green: 0.63, blue: 1.0)
                     timelineMajorPct = 20
                     timelineMinorPct = 5
                     timelineShowNumbers = true
diff --git a/Sources/MDEngine/Renderer.swift b/Sources/MDEngine/Renderer.swift
index 573c8f4..ef6c73d 100644
--- a/Sources/MDEngine/Renderer.swift
+++ b/Sources/MDEngine/Renderer.swift
@@ -189,6 +189,16 @@ final class Renderer: NSObject, MTKViewDelegate {
                           yaw: yaw, pitch: pitch, pan: pan, roll: roll)
     }
 
+    /// Effective background = stored hue × brightness slider. Defaults
+    /// reproduce the original near-black blue (0.63,0.63,1.0 × 0.08).
+    static func backgroundColor() -> SIMD3 {
+        let brightness = Double(pref("backgroundBrightness", default: 0.08))
+        let stored = UserDefaults.standard.string(forKey: "backgroundColor") ?? "0.63 0.63 1.0"
+        let p = stored.split(separator: " ").compactMap { Double($0) }
+        let hue = p.count == 3 ? SIMD3(p[0], p[1], p[2]) : SIMD3(0.63, 0.63, 1.0)
+        return hue * brightness
+    }
+
     /// Settings written by SettingsView via @AppStorage; defaults must match.
     private static func pref(_ key: String, default def: Double) -> Float {
         Float(UserDefaults.standard.object(forKey: key) as? Double ?? def)
@@ -207,8 +217,8 @@ final class Renderer: NSObject, MTKViewDelegate {
               let commandBuffer = commandQueue.makeCommandBuffer(),
               let encoder = commandBuffer.makeRenderCommandEncoder(descriptor: descriptor) else { return }
 
-        let bgBrightness = Double(Renderer.pref("backgroundBrightness", default: 0.05))
-        view.clearColor = MTLClearColorMake(bgBrightness, bgBrightness, bgBrightness + 0.03, 1.0)
+        let bg = Renderer.backgroundColor()
+        view.clearColor = MTLClearColorMake(bg.x, bg.y, bg.z, 1.0)
 
         guard atomCount > 0, let atomBuffer = atomBuffer else {
             encoder.endEncoding()
diff --git a/Sources/MDRender/OffscreenRenderer.swift b/Sources/MDRender/OffscreenRenderer.swift
index 09bd93c..7d93848 100644
--- a/Sources/MDRender/OffscreenRenderer.swift
+++ b/Sources/MDRender/OffscreenRenderer.swift
@@ -45,7 +45,8 @@ public final class OffscreenRenderer {
     private let style: AtomStyle
 
     public init?(frames: [[Arv]], width: Int, height: Int,
-                 pointSize: Float = 14, background: Double = 0.05,
+                 pointSize: Float = 14,
+                 background: SIMD3 = SIMD3(0.05, 0.05, 0.08),
                  style: AtomStyle = AtomStyle()) {
         guard let device = MTLCreateSystemDefaultDevice(),
               let queue = device.makeCommandQueue(),
@@ -56,7 +57,7 @@ public final class OffscreenRenderer {
         self.height = height
         self.frames = frames
         self.pointSize = pointSize
-        self.background = SIMD3(background, background, background + 0.03)
+        self.background = background
         self.style = style
 
         // Union bounding box across all frames — one stable scale for the video.
diff --git a/Sources/MDRender/VideoExporter.swift b/Sources/MDRender/VideoExporter.swift
index 93e1348..726cefe 100644
--- a/Sources/MDRender/VideoExporter.swift
+++ b/Sources/MDRender/VideoExporter.swift
@@ -24,14 +24,15 @@ public enum VideoExporter {
         public var orbitDegreesPerSecond: Double
         public var camera: OffscreenRenderer.Camera
         public var pointSize: Float
-        public var background: Double
+        public var background: SIMD3
         public var style: AtomStyle
 
         public init(width: Int = 1920, height: Int = 1080, fps: Int = 30,
                     stride: Int = 0, format: Format = .mp4, annotations: Bool = true,
                     orbitDegreesPerSecond: Double = 0,
                     camera: OffscreenRenderer.Camera = .init(),
-                    pointSize: Float = 14, background: Double = 0.05,
+                    pointSize: Float = 14,
+                    background: SIMD3 = SIMD3(0.05, 0.05, 0.08),
                     style: AtomStyle = AtomStyle()) {
             self.width = width
             self.height = height

From 0a629188d1836a2a4501b99b25e9dcb08ae1d357 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:47:58 -0400
Subject: [PATCH 39/66] Fix second color-pick not applying; stable Z-profile
 rows; centered projection; full-box pane segments; background color on its
 own row
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

- Element rows were re-identified on every style change, orphaning an open
  color picker's binding after the first pick — rebuilds now happen only on
  Restore Defaults (separate styleResetToken).
- Depth and Bound-probe rows always render (dash when absent) so the
  Z-profile section doesn't jump during playback.
- Projection segments centered to the same column as the Panes indicator;
  pane segments select on a click anywhere in the box.
- Display: Brightness slider and Background color well on separate rows.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ContentViewModel.swift |  5 ++
 Sources/MDEngine/InspectorView.swift    | 71 ++++++++++++++++---------
 2 files changed, 51 insertions(+), 25 deletions(-)

diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index 030e880..a75cbfc 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -94,6 +94,11 @@ final class ContentViewModel: ObservableObject {
     /// Bumped when per-element colors/sizes change (inspector edits).
     @Published var styleGeneration = 0
 
+    /// Bumped only by Restore Defaults: forces element rows to rebuild with
+    /// factory values. Kept separate from styleGeneration — recreating a row
+    /// mid-edit would orphan an open color picker's binding.
+    @Published var styleResetToken = 0
+
     /// nil = idle; 0…1 while an export runs (drives the inspector progress bar).
     @Published var exportProgress: Double?
     private var exportCancelled = false
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 5c718d4..5250c8c 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -38,11 +38,19 @@ struct InspectorView: View {
     var body: some View {
         Form {
             CollapsibleSection("View", key: "inspExpView", initiallyExpanded: true) {
-                Picker("Projection", selection: $orthographic) {
-                    Text("Perspective").tag(false)
-                    Text("Orthographic").tag(true)
+                ZStack {
+                    HStack {
+                        Text("Projection")
+                        Spacer()
+                    }
+                    Picker("", selection: $orthographic) {
+                        Text("Persp.").tag(false)
+                        Text("Ortho.").tag(true)
+                    }
+                    .pickerStyle(.segmented)
+                    .labelsHidden()
+                    .frame(width: 137)   // matches the Panes indicator below
                 }
-                .pickerStyle(.segmented)
                 ZStack {
                     HStack {
                         Text("Panes")
@@ -52,13 +60,18 @@ struct InspectorView: View {
                     // selecting 3 lights 1-2-3, not just the 3.
                     HStack(spacing: 3) {
                         ForEach(1...4, id: \.self) { i in
-                            Button("\(i)") { paneCount = i }
-                                .buttonStyle(.plain)
-                                .frame(width: 32, height: 22)
-                                .background(i <= paneCount ? Color.accentColor
-                                                           : Color.secondary.opacity(0.18),
-                                            in: RoundedRectangle(cornerRadius: 5))
-                                .foregroundColor(i <= paneCount ? .white : .primary)
+                            Button {
+                                paneCount = i
+                            } label: {
+                                Text("\(i)")
+                                    .frame(width: 32, height: 22)
+                                    .contentShape(Rectangle())
+                            }
+                            .buttonStyle(.plain)
+                            .background(i <= paneCount ? Color.accentColor
+                                                       : Color.secondary.opacity(0.18),
+                                        in: RoundedRectangle(cornerRadius: 5))
+                            .foregroundColor(i <= paneCount ? .white : .primary)
                         }
                     }
                     .help("Viewport layout: 1 = main pane only, up to a 2×2 grid. Hidden panes remember their views.")
@@ -112,14 +125,14 @@ struct InspectorView: View {
                 LabeledContent("Atom size") {
                     Slider(value: $atomPointSize, in: 4...32)
                 }
-                LabeledContent("Background") {
-                    HStack {
-                        ColorPicker("", selection: $backgroundColor, supportsOpacity: false)
-                            .labelsHidden()
-                            .frame(width: 28)
-                            .help("Background hue — the slider sets its brightness")
-                        Slider(value: $backgroundBrightness, in: 0...0.35)
-                    }
+                LabeledContent("Brightness") {
+                    Slider(value: $backgroundBrightness, in: 0...0.35)
+                }
+                LabeledContent("Background color") {
+                    ColorPicker("", selection: $backgroundColor, supportsOpacity: false)
+                        .labelsHidden()
+                        .frame(width: 44, alignment: .trailing)
+                        .help("Background hue — Brightness sets how bright it is")
                 }
                 .onChange(of: backgroundColor) { c in
                     let n = NSColor(c).usingColorSpace(.sRGB) ?? .black
@@ -146,7 +159,7 @@ struct InspectorView: View {
                     ForEach(histogram.indices, id: \.self) { i in
                         ElementRow(model: model,
                                    element: histogram[i].0, count: histogram[i].1)
-                            .id("\(histogram[i].0)-\(model.styleGeneration)")
+                            .id("\(histogram[i].0)-\(model.styleResetToken)")
                     }
                 }
             }
@@ -210,6 +223,7 @@ struct InspectorView: View {
                     model.cameraResetToken += 1   // isometric + home zoom + centered
                     ElementStyleStore.reset(elements: elementNames)
                     model.styleGeneration += 1
+                    model.styleResetToken += 1
                     orthographic = false
                     atomPointSize = 14
                     orbitSensitivity = 8
@@ -266,18 +280,25 @@ struct InspectorView: View {
                                          substrate: zSubstrate, probe: zProbe) {
                 LabeledContent("Surface plane") { Text(String(format: "z = %.1f Å", zp.surfaceZ)).monospacedDigit() }
                 LabeledContent("Penetrated") { Text("\(zp.penetrations.count)").monospacedDigit() }
-                if let maxP = zp.maxPenetration, let minP = zp.minPenetration, let meanP = zp.meanPenetration {
-                    LabeledContent("Depth (Å)") {
-                        Text(String(format: "%.2f · %.2f · %.2f Å", minP, meanP, maxP))
+                LabeledContent("Depth (Å)") {
+                    if let maxP = zp.maxPenetration, let minP = zp.minPenetration,
+                       let meanP = zp.meanPenetration {
+                        Text(String(format: "%.2f · %.2f · %.2f", minP, meanP, maxP))
                             .monospacedDigit()
+                    } else {
+                        Text("—").foregroundColor(.secondary)
                     }
                 }
                 LabeledContent("At surface (≤\(String(format: "%.1f", ZProfileAnalysis.surfaceBand)) Å)") {
                     Text("\(zp.atSurfaceCount)").monospacedDigit()
                 }
                 LabeledContent("Above / in flight") { Text("\(zp.aboveCount)").monospacedDigit() }
-                if let q = zp.boundProbeMeanCharge {
-                    LabeledContent("Bound probe ⟨q⟩") { Text(String(format: "%+.2f e", q)).monospacedDigit() }
+                LabeledContent("Bound probe ⟨q⟩") {
+                    if let q = zp.boundProbeMeanCharge {
+                        Text(String(format: "%+.2f e", q)).monospacedDigit()
+                    } else {
+                        Text("—").foregroundColor(.secondary)
+                    }
                 }
                 zHistogram(zp)
             } else if zSubstrate == zProbe {

From 56fd78f0c64a99c75423ef9c20e04e22222e89f4 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:48:35 -0400
Subject: [PATCH 40/66] Pane view pickers right-aligned so their selection
 chevrons form one column

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 5250c8c..4a0a26c 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -418,7 +418,8 @@ private struct PaneGroup: View {
                 }
             }
             .labelsHidden()
-            .frame(width: 110)
+            .fixedSize()
+            .frame(width: 110, alignment: .trailing)
             .onChange(of: preset) { value in
                 if isMain, let p = RenderCore.ViewPreset(rawValue: value) {
                     model.applyViewPreset(p)

From 1600f17f7354ef45f9fc849729536350fc1ddb62 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:51:50 -0400
Subject: [PATCH 41/66] Restore Defaults keeps element colors (resets views and
 sizes only)

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/ElementColors.swift | 7 +++++++
 Sources/MDEngine/InspectorView.swift | 2 +-
 2 files changed, 8 insertions(+), 1 deletion(-)

diff --git a/Sources/MDEngine/ElementColors.swift b/Sources/MDEngine/ElementColors.swift
index ea86362..75c6895 100644
--- a/Sources/MDEngine/ElementColors.swift
+++ b/Sources/MDEngine/ElementColors.swift
@@ -43,6 +43,13 @@ enum ElementStyleStore {
         }
     }
 
+    /// Restore Defaults resets sizes but keeps the user's colors.
+    static func resetSizes(elements: [String]) {
+        for e in elements {
+            UserDefaults.standard.removeObject(forKey: "elemSize.\(e)")
+        }
+    }
+
     static func color(for element: String) -> SIMD3 {
         currentStyle().color(for: element)
     }
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index 4a0a26c..d06a567 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -221,7 +221,7 @@ struct InspectorView: View {
                         d.set(PaneGroup.defaultPreset(i), forKey: "pane\(i)Preset")
                     }
                     model.cameraResetToken += 1   // isometric + home zoom + centered
-                    ElementStyleStore.reset(elements: elementNames)
+                    ElementStyleStore.resetSizes(elements: elementNames)   // views + sizes reset; colors kept
                     model.styleGeneration += 1
                     model.styleResetToken += 1
                     orthographic = false

From 342a9439a7d7638b4887f418bf002d7ac9a55d0a Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:55:43 -0400
Subject: [PATCH 42/66] Camera reset returns each pane to its own view, not
 isometric everywhere

Restore Defaults / Reset Camera bumps one token for all panes; extra panes
now re-apply their assigned preset after the reset instead of inheriting
the main pane's isometric home.

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/MetalView.swift | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/Sources/MDEngine/MetalView.swift b/Sources/MDEngine/MetalView.swift
index 17ac5aa..1b6251a 100644
--- a/Sources/MDEngine/MetalView.swift
+++ b/Sources/MDEngine/MetalView.swift
@@ -121,7 +121,13 @@ struct MetalView: NSViewRepresentable {
         context.coordinator.renderer?.showFrame(frameIndex)
         if context.coordinator.cameraResetToken != cameraResetToken {
             context.coordinator.cameraResetToken = cameraResetToken
+            // Reset zoom/pan for every pane, but a pane with an assigned view
+            // resets TO that view — not to the main pane's isometric home.
             context.coordinator.renderer?.resetCamera()
+            if let preset {
+                context.coordinator.renderer?.setView(preset)
+                context.coordinator.appliedPreset = preset
+            }
         }
         if context.coordinator.styleGeneration != styleGeneration {
             context.coordinator.styleGeneration = styleGeneration

From b17b6c39b65282f93c02dd8582ba77842b025c6a Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 19:57:27 -0400
Subject: [PATCH 43/66] Element size sliders stretch with the inspector width

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngine/InspectorView.swift | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index d06a567..d9205d8 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -150,9 +150,9 @@ struct InspectorView: View {
                 } else {
                     HStack {
                         Text("Element").font(.caption).foregroundColor(.secondary)
-                        Spacer()
+                            .frame(width: 76, alignment: .leading)
                         Text("Size ×").font(.caption).foregroundColor(.secondary)
-                            .frame(width: 100)
+                            .frame(maxWidth: .infinity)
                         Text("Count").font(.caption).foregroundColor(.secondary)
                             .frame(width: 54, alignment: .trailing)
                     }
@@ -472,9 +472,9 @@ private struct ElementRow: View {
                 }
                 .help("Atom color for \(element)")
             Text(element)
-            Spacer()
+                .frame(minWidth: 40, alignment: .leading)
             Slider(value: $sizeFactor, in: 0.3...3)
-                .frame(width: 100)
+                .frame(minWidth: 100, maxWidth: .infinity)
                 .onChange(of: sizeFactor) { f in
                     ElementStyleStore.setSize(f, for: element)
                     model.styleGeneration += 1

From 84e4d42c3e9920aeb8c73b9eea799ba1a17de162 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 20:07:38 -0400
Subject: [PATCH 44/66] MCP: render_image tool + style args
 (colors/sizes/contrast preset) on renders
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

- VideoExporter.exportPNG: single frame -> PNG, same camera/style/annotation
  pipeline as video. contrastStyle(): minority species enlarged 1.8x and
  recolored to pop against the substrate.
- render_video and render_image accept colors ('O=red,Al=#3366ff' — named or
  hex), sizes ('O=1.8'), style: 'contrast'; shared arg parsing.
- README/manual updated with the new tools.

Co-Authored-By: Claude Fable 5 
---
 README.md                            |   3 +
 Sources/MDEngineMCP/main.swift       | 123 +++++++++++++++++++++++++--
 Sources/MDRender/VideoExporter.swift |  61 +++++++++++++
 docs/manual/html/index.html          |   5 +-
 4 files changed, 184 insertions(+), 8 deletions(-)

diff --git a/README.md b/README.md
index 794b812..ea8de53 100644
--- a/README.md
+++ b/README.md
@@ -59,6 +59,9 @@ or in Claude Desktop's `claude_desktop_config.json`:
 | Tool | Does |
 |---|---|
 | `trajectory_info` | Frames, atom counts, per-atom fields, elements, bbox, charge range |
+| `z_profile` | Deposition/oxidation depth analysis: substrate surface plane, probe penetration depths (min/mean/max), at-surface & in-flight counts, bound-probe charge, z histogram |
+| `render_video` | Trajectory → MP4 (H.264) or animated GIF via the Metal renderer: camera angles, stride, cinematic orbit, baked scale-bar/frame annotations, per-element `colors`/`sizes`, `style: "contrast"` auto-visibility |
+| `render_image` | One frame → PNG with the same camera/style options — lets an agent *see* a simulation state |
 | `export_frame` | One frame → XYZ; `charges: true` → extended-XYZ with the q column |
 | `decimate` | Keep every Nth frame (final frame always kept) |
 | `submit_lammps` | Detached LAMMPS job: survives the server exiting and machine display-sleep (`caffeinate`), exit code recorded unattended |
diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index 1f066e7..872aa5e 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -246,7 +246,27 @@ let toolDefs: [[String: Any]] = [
                                     "orthographic": ["type": "boolean", "description": "Orthographic projection (default false)"],
                                     "orbit_dps": ["type": "number", "description": "Cinematic yaw rotation, degrees per second of video (default 0)"],
                                     "annotations": ["type": "boolean", "description": "Bake scale bar + frame counter (default true)"],
-                                    "elements": ["type": "string", "description": "Map numeric type tokens to elements by position, e.g. 'O,Al' (type 1→O red, 2→Al silver) — colors follow the element"]],
+                                    "elements": ["type": "string", "description": "Map numeric type tokens to elements by position, e.g. 'O,Al' (type 1→O red, 2→Al silver) — colors follow the element"],
+                                    "style": ["type": "string", "description": "'contrast': auto best-visibility — minority species enlarged 1.8× and recolored to pop against the substrate"],
+                                    "colors": ["type": "string", "description": "Per-element colors, e.g. 'O=red,Al=#3366ff' (named colors or #rrggbb); overrides palette/style"],
+                                    "sizes": ["type": "string", "description": "Per-element relative sizes, e.g. 'O=1.8,Al=1'"]],
+                     "required": ["path", "out"]]],
+    ["name": "render_image",
+     "description": "Render ONE trajectory frame to a PNG through the same Metal renderer — lets an agent SEE a simulation state. Same camera/style/annotation arguments as render_video; frame selects which snapshot.",
+     "inputSchema": ["type": "object",
+                     "properties": ["path": ["type": "string", "description": "Trajectory file"],
+                                    "out": ["type": "string", "description": "Output .png path"],
+                                    "frame": ["type": "string", "description": "'first', 'last' (default), or a 0-based index"],
+                                    "width": ["type": "integer", "description": "Pixels (default 1280)"],
+                                    "height": ["type": "integer", "description": "Pixels (default 960)"],
+                                    "yaw_deg": ["type": "number"], "pitch_deg": ["type": "number", "description": "0 = top view for z-up data; -90 = front"],
+                                    "distance": ["type": "number", "description": "Camera distance (default 2.8; smaller = closer)"],
+                                    "orthographic": ["type": "boolean"],
+                                    "annotations": ["type": "boolean", "description": "Scale bar + frame counter (default true)"],
+                                    "elements": ["type": "string", "description": "Type-token→element mapping, e.g. 'O,Al'"],
+                                    "style": ["type": "string", "description": "'contrast' auto best-visibility preset"],
+                                    "colors": ["type": "string", "description": "'O=red,Al=#3366ff'"],
+                                    "sizes": ["type": "string", "description": "'O=1.8'"]],
                      "required": ["path", "out"]]],
     ["name": "export_frame",
      "description": "Write one frame of a trajectory to a new plain-XYZ file.",
@@ -302,6 +322,70 @@ let toolDefs: [[String: Any]] = [
                      "required": ["input"]]],
 ]
 
+// MARK: - Render helpers (render_video / render_image)
+
+let namedColors: [String: SIMD3] = [
+    "red": SIMD3(1.0, 0.2, 0.18), "green": SIMD3(0.2, 0.85, 0.3),
+    "blue": SIMD3(0.25, 0.45, 1.0), "yellow": SIMD3(1.0, 0.85, 0.2),
+    "orange": SIMD3(1.0, 0.55, 0.1), "cyan": SIMD3(0.2, 0.9, 1.0),
+    "magenta": SIMD3(1.0, 0.3, 0.9), "white": SIMD3(0.95, 0.95, 0.95),
+    "silver": SIMD3(0.75, 0.76, 0.8), "gray": SIMD3(0.5, 0.5, 0.5),
+    "black": SIMD3(0.08, 0.08, 0.08), "purple": SIMD3(0.6, 0.35, 0.95),
+]
+
+func parseColor(_ spec: String) throws -> SIMD3 {
+    let t = spec.lowercased().trimmingCharacters(in: .whitespaces)
+    if let c = namedColors[t] { return c }
+    if t.hasPrefix("#"), t.count == 7,
+       let v = UInt32(t.dropFirst(), radix: 16) {
+        return SIMD3(Float((v >> 16) & 0xFF) / 255, Float((v >> 8) & 0xFF) / 255,
+                     Float(v & 0xFF) / 255)
+    }
+    throw err("unknown color '\(spec)' — use \(namedColors.keys.sorted().joined(separator: "/")) or #rrggbb")
+}
+
+/// Style from tool args: `style: "contrast"` preset, then explicit
+/// `colors: "O=red,Al=#3366ff"` / `sizes: "O=1.8"` override on top.
+func parseStyle(_ a: [String: Any], frame: [Arv]) throws -> AtomStyle {
+    var style = AtomStyle()
+    if let preset = a["style"] as? String {
+        guard preset == "contrast" else { throw err("unknown style '\(preset)' — only 'contrast'") }
+        style = VideoExporter.contrastStyle(for: frame)
+    }
+    if let spec = a["colors"] as? String {
+        for pair in spec.split(separator: ",") {
+            let kv = pair.split(separator: "=", maxSplits: 1)
+            guard kv.count == 2 else { throw err("colors must be 'Elem=color,...' — got '\(pair)'") }
+            style.colors[kv[0].trimmingCharacters(in: .whitespaces)] = try parseColor(String(kv[1]))
+        }
+    }
+    if let spec = a["sizes"] as? String {
+        for pair in spec.split(separator: ",") {
+            let kv = pair.split(separator: "=", maxSplits: 1)
+            guard kv.count == 2, let f = Float(kv[1].trimmingCharacters(in: .whitespaces)),
+                  f > 0.05, f <= 10 else {
+                throw err("sizes must be 'Elem=factor,...' with 0.05 OffscreenRenderer.Camera {
+    OffscreenRenderer.Camera(
+        yaw: Float((a["yaw_deg"] as? Double ?? 0) * .pi / 180),
+        pitch: Float((a["pitch_deg"] as? Double ?? 0) * .pi / 180),
+        distance: Float(a["distance"] as? Double ?? 2.8),
+        orthographic: a["orthographic"] as? Bool ?? false)
+}
+
+func mappedFrames(_ a: [String: Any], _ frames: [[Arv]]) -> [[Arv]] {
+    guard let spec = a["elements"] as? String else { return frames }
+    return frames.mappingElements(
+        spec.split(separator: ",").map { $0.trimmingCharacters(in: .whitespaces) })
+}
+
 // MARK: - Tool implementations
 
 func callTool(_ name: String, _ a: [String: Any]) throws -> String {
@@ -390,11 +474,8 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
         guard isGIF || out.lowercased().hasSuffix(".mp4") else {
             throw err("out must end in .mp4 or .gif")
         }
-        let camera = OffscreenRenderer.Camera(
-            yaw: Float((a["yaw_deg"] as? Double ?? 0) * .pi / 180),
-            pitch: Float((a["pitch_deg"] as? Double ?? 0) * .pi / 180),
-            distance: Float(a["distance"] as? Double ?? 2.8),
-            orthographic: a["orthographic"] as? Bool ?? false)
+        let camera = parseCamera(a)
+        let style = try parseStyle(a, frame: vframes.last ?? [])
         let options = VideoExporter.Options(
             width: a["width"] as? Int ?? (isGIF ? 640 : 1920),
             height: a["height"] as? Int ?? (isGIF ? 360 : 1080),
@@ -403,7 +484,8 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
             format: isGIF ? .gif : .mp4,
             annotations: a["annotations"] as? Bool ?? true,
             orbitDegreesPerSecond: a["orbit_dps"] as? Double ?? 0,
-            camera: camera)
+            camera: camera,
+            style: style)
         let start = Date()
         let written = try VideoExporter.export(frames: vframes, to: URL(fileURLWithPath: out),
                                                options: options)
@@ -412,6 +494,33 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
                       out, written, Double(written) / Double(options.fps), options.fps,
                       vframes.count, Double(size ?? 0) / 1_000_000, -start.timeIntervalSinceNow)
 
+    case "render_image":
+        guard let path = a["path"] as? String, let out = a["out"] as? String else {
+            throw err("invalid arguments: path, out")
+        }
+        guard out.lowercased().hasSuffix(".png") else { throw err("out must end in .png") }
+        var iframes = try parseFrames(path: path)
+        iframes = mappedFrames(a, iframes)
+        var frameIndex = iframes.count - 1
+        switch (a["frame"] as? String) ?? "last" {
+        case "last": break
+        case "first": frameIndex = 0
+        case let f:
+            guard let i = Int(f), iframes.indices.contains(i) else {
+                throw err("frame must be 'first', 'last', or 0…\(iframes.count - 1)")
+            }
+            frameIndex = i
+        }
+        let ioptions = VideoExporter.Options(
+            width: a["width"] as? Int ?? 1280,
+            height: a["height"] as? Int ?? 960,
+            annotations: a["annotations"] as? Bool ?? true,
+            camera: parseCamera(a),
+            style: try parseStyle(a, frame: iframes[frameIndex]))
+        let dims = try VideoExporter.exportPNG(frames: iframes, frameIndex: frameIndex,
+                                               to: URL(fileURLWithPath: out), options: ioptions)
+        return "wrote \(out): frame \(frameIndex + 1)/\(iframes.count), \(dims.width)×\(dims.height)"
+
     case "export_frame":
         guard let path = a["path"] as? String, let out = a["out"] as? String else {
             throw err("invalid arguments: path, out")
diff --git a/Sources/MDRender/VideoExporter.swift b/Sources/MDRender/VideoExporter.swift
index 726cefe..a0b376f 100644
--- a/Sources/MDRender/VideoExporter.swift
+++ b/Sources/MDRender/VideoExporter.swift
@@ -4,6 +4,7 @@ import CoreGraphics
 import CoreText
 import ImageIO
 import UniformTypeIdentifiers
+import simd
 import LAMMPSCore
 
 /// Turns a trajectory into an MP4 (H.264) or animated GIF through the shared
@@ -108,6 +109,66 @@ public enum VideoExporter {
         return visibleModel * Double(renderer.angstromsPerModelUnit) / Double(height)
     }
 
+    /// Render one trajectory frame to a PNG (same camera/style/annotation
+    /// options as video). Returns the pixel size written.
+    @discardableResult
+    public static func exportPNG(frames: [[Arv]], frameIndex: Int, to url: URL,
+                                 options: Options) throws -> (width: Int, height: Int) {
+        let w = options.width & ~1, h = options.height & ~1
+        guard let renderer = OffscreenRenderer(frames: frames, width: w, height: h,
+                                               pointSize: options.pointSize,
+                                               background: options.background,
+                                               style: options.style) else {
+            throw NSError(domain: "MDRender", code: 1, userInfo: [
+                NSLocalizedDescriptionKey: "Could not create the offscreen renderer (no Metal device, or empty trajectory)."])
+        }
+        let i = max(0, min(frames.count - 1, frameIndex))
+        guard var bytes = renderer.renderBGRA(frameIndex: i, camera: options.camera) else {
+            throw NSError(domain: "MDRender", code: 7, userInfo: [
+                NSLocalizedDescriptionKey: "Render failed."])
+        }
+        if options.annotations {
+            annotate(&bytes, width: w, height: h, frame: i + 1, of: frames.count,
+                     angstromsPerPixel: angstromsPerPixel(renderer: renderer,
+                                                          camera: options.camera, height: h))
+        }
+        guard let image = cgImage(bytes, w, h),
+              let dest = CGImageDestinationCreateWithURL(url as CFURL,
+                                                         UTType.png.identifier as CFString, 1, nil) else {
+            throw NSError(domain: "MDRender", code: 8, userInfo: [
+                NSLocalizedDescriptionKey: "Could not create PNG at \(url.path)"])
+        }
+        try? FileManager.default.removeItem(at: url)
+        CGImageDestinationAddImage(dest, image, nil)
+        guard CGImageDestinationFinalize(dest) else {
+            throw NSError(domain: "MDRender", code: 9, userInfo: [
+                NSLocalizedDescriptionKey: "PNG finalize failed"])
+        }
+        return (w, h)
+    }
+
+    /// "Best visibility" auto-style: the most abundant element is the
+    /// substrate and keeps its palette color at 1×; every minority species is
+    /// enlarged (1.8×) and, if its palette color reads close to the
+    /// substrate's, recolored to contrast (red, else cyan).
+    public static func contrastStyle(for frame: [Arv]) -> AtomStyle {
+        var counts: [String: Int] = [:]
+        for a in frame { counts[a.element, default: 0] += 1 }
+        guard let majority = counts.max(by: { $0.value < $1.value })?.key else { return AtomStyle() }
+        let majorityColor = AtomPalette.rgb(for: majority)
+        var style = AtomStyle()
+        let red = SIMD3(1.0, 0.2, 0.18)
+        let cyan = SIMD3(0.2, 0.9, 1.0)
+        for element in counts.keys where element != majority {
+            style.sizes[element] = 1.8
+            let own = AtomPalette.rgb(for: element)
+            if simd_distance(own, majorityColor) < 0.45 {
+                style.colors[element] = simd_distance(majorityColor, red) < 0.6 ? cyan : red
+            }
+        }
+        return style
+    }
+
     // MARK: - MP4
 
     private static func writeMP4(to url: URL, width: Int, height: Int, fps: Int, count: Int,
diff --git a/docs/manual/html/index.html b/docs/manual/html/index.html
index 53c0450..a0af26a 100644
--- a/docs/manual/html/index.html
+++ b/docs/manual/html/index.html
@@ -101,7 +101,10 @@ 
    Inspector analysis
    
   mean charge of bound probes (when the file carries charges), and a histogram
   of probe height relative to the surface (orange bars = penetrated). It updates
   live while scrubbing, during playback, and as a followed file grows. The same
-  analysis is available to agents as the MCP z_profile tool.
    
+  analysis is available to agents as the MCP z_profile tool, and
+  agents can render stills and movies headlessly via render_image /
+  render_video (camera, per-element colors/sizes, and a
+  contrast auto-visibility preset).
    
 
   
    Views
    
   
    The View button (top-right of the viewport) snaps the camera to a

From d1338235cf002176572c6822c097d74036314856 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 20:32:54 -0400
Subject: [PATCH 45/66] Version 0.6.0 in bundle and MCP serverInfo

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngineMCP/main.swift | 2 +-
 scripts/make_app.sh            | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index 872aa5e..998e321 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -654,7 +654,7 @@ while let line = readLine(strippingNewline: true) {
         let version = params?["protocolVersion"] as? String ?? "2025-06-18"
         reply(id, ["protocolVersion": version,
                    "capabilities": ["tools": [String: Any]()],
-                   "serverInfo": ["name": "mdengine", "version": "0.5.0"]])
+                   "serverInfo": ["name": "mdengine", "version": "0.6.0"]])
     case "ping":
         reply(id, [:])
     case "tools/list":
diff --git a/scripts/make_app.sh b/scripts/make_app.sh
index 5e7daa9..895034d 100755
--- a/scripts/make_app.sh
+++ b/scripts/make_app.sh
@@ -40,7 +40,7 @@ cat > "$APP/Contents/Info.plist" <<'PLIST'
     CFBundleNameMDEngine
     CFBundleDisplayNameMDEngine
     CFBundlePackageTypeAPPL
-    CFBundleShortVersionString0.5.0
+    CFBundleShortVersionString0.6.0
     CFBundleVersion5
     CFBundleIconFileAppIcon
     LSMinimumSystemVersion14.0

From e93e7f019a50c6e64cf576186ef01db5bf2407d4 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Tue, 1 Sep 2026 20:36:37 -0400
Subject: [PATCH 46/66] Find brew-installed LAMMPS under GUI-minimal PATH
 (Claude Desktop MCP)

Co-Authored-By: Claude Fable 5 
---
 Sources/MDEngineCLI/main.swift | 5 ++++-
 Sources/MDEngineMCP/main.swift | 5 ++++-
 2 files changed, 8 insertions(+), 2 deletions(-)

diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift
index 2a09043..eef35d2 100644
--- a/Sources/MDEngineCLI/main.swift
+++ b/Sources/MDEngineCLI/main.swift
@@ -99,7 +99,10 @@ func findLAMMPS() -> String? {
        FileManager.default.isExecutableFile(atPath: env) {
         return env
     }
-    let path = ProcessInfo.processInfo.environment["PATH"] ?? ""
+    // Always probe the standard install dirs too: GUI-launched processes
+    // get a minimal PATH without Homebrew.
+    let path = (ProcessInfo.processInfo.environment["PATH"] ?? "")
+        + ":/opt/homebrew/bin:/usr/local/bin:/usr/bin"
     for name in ["lmp_mpi", "lmp_serial", "lmp"] {
         for dir in path.split(separator: ":") {
             let candidate = "\(dir)/\(name)"
diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index 998e321..c2a0931 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -69,7 +69,10 @@ func performanceCores() -> Int {
 func findLAMMPS() -> String? {
     if let env = ProcessInfo.processInfo.environment["MDENGINE_LMP"],
        FileManager.default.isExecutableFile(atPath: env) { return env }
-    let path = ProcessInfo.processInfo.environment["PATH"] ?? "/opt/homebrew/bin:/usr/local/bin:/usr/bin"
+    // GUI-launched MCP hosts (Claude Desktop) pass a minimal PATH without
+    // Homebrew — always probe the standard install dirs as well.
+    let path = (ProcessInfo.processInfo.environment["PATH"] ?? "")
+        + ":/opt/homebrew/bin:/usr/local/bin:/usr/bin"
     for name in ["lmp_mpi", "lmp_serial", "lmp"] {
         for dir in path.split(separator: ":") {
             let c = "\(dir)/\(name)"

From 6b1f794626bba40966f36480728dd5e819e1ce1a Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Wed, 2 Sep 2026 23:47:12 -0400
Subject: [PATCH 47/66] 0.6.1: Z-profile CSV/Excel export + labeled depth axis;
 Inspector toggle in the toolbar; signed DMG + tools tarball scripts
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

- Inspector ▸ Z-profile: numeric depth axis (Å rel. surface), labeled surface-plane
  marker, chart tooltip; Export CSV… / Export Excel… of the LAST frame
  (LAMMPSCore/ZProfileExport: sectioned CSV, dependency-free two-sheet .xlsx)
- Inspector toggle moved from the status bar to a full-size toolbar button
  (top-right, "Hide or show the Inspector"), matching Xcode
- make_dmg.sh signs + notarizes + staples the DMG when DEVELOPER_ID/NOTARY_PROFILE
  are set; new make_tools.sh packages signed CLI + MCP binaries
- version 0.6.1 (bundle + MCP serverInfo)
---
 Sources/LAMMPSCore/ZProfileExport.swift | 177 ++++++++++++++++++++++++
 Sources/MDEngine/ContentView.swift      |  19 ++-
 Sources/MDEngine/ContentViewModel.swift |  32 +++++
 Sources/MDEngine/InspectorView.swift    |  56 +++++++-
 Sources/MDEngineMCP/main.swift          |   2 +-
 Tests/AppTests/ZProfileTests.swift      |  37 +++++
 scripts/make_app.sh                     |   2 +-
 scripts/make_dmg.sh                     |  10 ++
 scripts/make_tools.sh                   |  34 +++++
 9 files changed, 358 insertions(+), 11 deletions(-)
 create mode 100644 Sources/LAMMPSCore/ZProfileExport.swift
 create mode 100755 scripts/make_tools.sh

diff --git a/Sources/LAMMPSCore/ZProfileExport.swift b/Sources/LAMMPSCore/ZProfileExport.swift
new file mode 100644
index 0000000..c27d039
--- /dev/null
+++ b/Sources/LAMMPSCore/ZProfileExport.swift
@@ -0,0 +1,177 @@
+import Foundation
+
+/// Tabular export of a `ZProfileAnalysis`: CSV, or a minimal two-sheet
+/// .xlsx (Z-profile summary + histogram on sheet 1, per-probe-atom rows on
+/// sheet 2). The .xlsx is hand-assembled Office Open XML — inline strings,
+/// no shared-strings table — and zipped with the system `zip`, so there are
+/// no dependencies.
+public enum ZProfileExport {
+
+    /// One row per probe atom of `frame`, classified against the analysis.
+    public struct ProbeRow {
+        public let index: Int          // position among probe atoms (Arv has no id)
+        public let x, y, z: Double
+        public let zRelSurface: Double // negative = below the surface plane
+        public let charge: Double?
+        public let classification: String
+    }
+
+    public static func probeRows(analysis zp: ZProfileAnalysis, frame: [Arv]) -> [ProbeRow] {
+        frame.filter { $0.element == zp.probeElement }.enumerated().map { i, a in
+            let rel = a.z - zp.surfaceZ
+            let cls = rel < 0 ? "penetrated"
+                : rel < ZProfileAnalysis.surfaceBand ? "at-surface" : "above"
+            return ProbeRow(index: i + 1, x: a.x, y: a.y, z: a.z,
+                            zRelSurface: rel, charge: a.charge, classification: cls)
+        }
+    }
+
+    private static func summary(_ zp: ZProfileAnalysis, frameIndex: Int?,
+                                source: String?) -> [(String, String)] {
+        var rows: [(String, String)] = []
+        if let source { rows.append(("source", source)) }
+        if let frameIndex { rows.append(("frame (0-based)", "\(frameIndex)")) }
+        rows.append(contentsOf: [
+            ("substrate", zp.substrateElement),
+            ("probe", zp.probeElement),
+            ("surface plane z (A)", String(format: "%.3f", zp.surfaceZ)),
+            ("substrate max z (A)", String(format: "%.3f", zp.substrateMaxZ)),
+            ("penetrated", "\(zp.penetrations.count)"),
+            ("at surface (<\(String(format: "%.1f", ZProfileAnalysis.surfaceBand)) A)",
+             "\(zp.atSurfaceCount)"),
+            ("above / in flight", "\(zp.aboveCount)"),
+        ])
+        if let d = zp.minPenetration { rows.append(("min penetration (A)", String(format: "%.3f", d))) }
+        if let d = zp.meanPenetration { rows.append(("mean penetration (A)", String(format: "%.3f", d))) }
+        if let d = zp.maxPenetration { rows.append(("max penetration (A)", String(format: "%.3f", d))) }
+        if let q = zp.boundProbeMeanCharge {
+            rows.append(("bound probe mean charge (e)", String(format: "%+.3f", q)))
+        }
+        return rows
+    }
+
+    // MARK: - CSV
+
+    /// Sectioned CSV: summary, histogram (depth axis relative to the surface
+    /// plane, negative = penetrated), then one row per probe atom.
+    public static func csv(analysis zp: ZProfileAnalysis, frame: [Arv],
+                           frameIndex: Int? = nil, source: String? = nil) -> String {
+        func esc(_ s: String) -> String {
+            s.contains(where: { ",\"\n".contains($0) })
+                ? "\"" + s.replacingOccurrences(of: "\"", with: "\"\"") + "\"" : s
+        }
+        var out = "# MDEngine Z-profile\n"
+        for (k, v) in summary(zp, frameIndex: frameIndex, source: source) {
+            out += "\(esc(k)),\(esc(v))\n"
+        }
+        out += "\nbin_lo_A_rel_surface,bin_hi_A_rel_surface,count\n"
+        for bin in zp.histogram {
+            out += String(format: "%.3f,%.3f,%d\n",
+                          bin.range.lowerBound, bin.range.upperBound, bin.count)
+        }
+        out += "\nprobe_n,x_A,y_A,z_A,z_rel_surface_A,charge_e,class\n"
+        for r in probeRows(analysis: zp, frame: frame) {
+            let q = r.charge.map { String(format: "%.4f", $0) } ?? ""
+            out += String(format: "%d,%.4f,%.4f,%.4f,%.4f,%@,%@\n",
+                          r.index, r.x, r.y, r.z, r.zRelSurface, q, r.classification)
+        }
+        return out
+    }
+
+    // MARK: - XLSX
+
+    /// Writes a two-sheet workbook. Throws if the system `zip` is missing or fails.
+    public static func writeXLSX(to url: URL, analysis zp: ZProfileAnalysis, frame: [Arv],
+                                 frameIndex: Int? = nil, source: String? = nil) throws {
+        func xml(_ s: String) -> String {
+            s.replacingOccurrences(of: "&", with: "&")
+             .replacingOccurrences(of: "<", with: "<")
+             .replacingOccurrences(of: ">", with: ">")
+        }
+        func sCell(_ s: String) -> String { "\(xml(s))" }
+        func nCell(_ v: Double, _ fmt: String = "%.4f") -> String { "\(String(format: fmt, v))" }
+        func nCell(_ v: Int) -> String { "\(v)" }
+        func sheet(_ rows: [String]) -> String {
+            ""
+            + ""
+            + rows.map { "\($0)" }.joined()
+            + ""
+        }
+
+        var s1: [String] = [sCell("MDEngine Z-profile") + sCell("")]
+        for (k, v) in summary(zp, frameIndex: frameIndex, source: source) {
+            s1.append(sCell(k) + sCell(v))
+        }
+        s1.append(sCell("") )
+        s1.append(sCell("bin lo (A rel surface)") + sCell("bin hi (A rel surface)") + sCell("count"))
+        for bin in zp.histogram {
+            s1.append(nCell(bin.range.lowerBound, "%.3f") + nCell(bin.range.upperBound, "%.3f") + nCell(bin.count))
+        }
+
+        var s2: [String] = [sCell("probe n") + sCell("x (A)") + sCell("y (A)") + sCell("z (A)")
+                            + sCell("z rel surface (A)") + sCell("charge (e)") + sCell("class")]
+        for r in probeRows(analysis: zp, frame: frame) {
+            s2.append(nCell(r.index) + nCell(r.x) + nCell(r.y) + nCell(r.z) + nCell(r.zRelSurface)
+                      + (r.charge.map { nCell($0) } ?? sCell(""))
+                      + sCell(r.classification))
+        }
+
+        let contentTypes = """
+        
+        
+        
+        
+        
+        
+        
+        
+        """
+        let rootRels = """
+        
+        
+        
+        
+        """
+        let workbook = """
+        
+        
+        
+        
+        """
+        let workbookRels = """
+        
+        
+        
+        
+        
+        """
+
+        let fm = FileManager.default
+        let work = fm.temporaryDirectory.appendingPathComponent("mdengine-xlsx-\(UUID().uuidString)")
+        defer { try? fm.removeItem(at: work) }
+        try fm.createDirectory(at: work.appendingPathComponent("_rels"), withIntermediateDirectories: true)
+        try fm.createDirectory(at: work.appendingPathComponent("xl/_rels"), withIntermediateDirectories: true)
+        try fm.createDirectory(at: work.appendingPathComponent("xl/worksheets"), withIntermediateDirectories: true)
+        try contentTypes.write(to: work.appendingPathComponent("[Content_Types].xml"), atomically: true, encoding: .utf8)
+        try rootRels.write(to: work.appendingPathComponent("_rels/.rels"), atomically: true, encoding: .utf8)
+        try workbook.write(to: work.appendingPathComponent("xl/workbook.xml"), atomically: true, encoding: .utf8)
+        try workbookRels.write(to: work.appendingPathComponent("xl/_rels/workbook.xml.rels"), atomically: true, encoding: .utf8)
+        try sheet(s1).write(to: work.appendingPathComponent("xl/worksheets/sheet1.xml"), atomically: true, encoding: .utf8)
+        try sheet(s2).write(to: work.appendingPathComponent("xl/worksheets/sheet2.xml"), atomically: true, encoding: .utf8)
+
+        let staging = work.appendingPathComponent("out.xlsx")
+        let zip = Process()
+        zip.executableURL = URL(fileURLWithPath: "/usr/bin/zip")
+        zip.arguments = ["-r", "-X", "-q", staging.path,
+                         "[Content_Types].xml", "_rels", "xl"]
+        zip.currentDirectoryURL = work
+        try zip.run()
+        zip.waitUntilExit()
+        guard zip.terminationStatus == 0 else {
+            throw NSError(domain: "ZProfileExport", code: Int(zip.terminationStatus),
+                          userInfo: [NSLocalizedDescriptionKey: "zip failed (status \(zip.terminationStatus))"])
+        }
+        if fm.fileExists(atPath: url.path) { try fm.removeItem(at: url) }
+        try fm.moveItem(at: staging, to: url)
+    }
+}
diff --git a/Sources/MDEngine/ContentView.swift b/Sources/MDEngine/ContentView.swift
index 3836d20..b5525aa 100644
--- a/Sources/MDEngine/ContentView.swift
+++ b/Sources/MDEngine/ContentView.swift
@@ -49,6 +49,18 @@ struct ContentView: View {
             summaryBar
         }
         .navigationTitle(model.sourceName.isEmpty ? "MDEngine" : model.sourceName)
+        .toolbar {
+            // Top-right, Xcode-style: full-size toolbar button with the system
+            // rounded background, instead of a small icon buried in the status bar.
+            ToolbarItem(placement: .primaryAction) {
+                Button {
+                    model.showInspector.toggle()
+                } label: {
+                    Label("Inspector", systemImage: "sidebar.trailing")
+                }
+                .help("Hide or show the Inspector (⌥⌘I)")
+            }
+        }
         .inspector(isPresented: $model.showInspector) {
             InspectorView(model: model)
                 .inspectorColumnWidth(min: 320, ideal: 340, max: 460)
@@ -188,13 +200,6 @@ struct ContentView: View {
                  : "\(model.sourceName) · Orbit: drag · Pan: double-click- or two-finger-drag · Zoom: scroll")
                 .foregroundColor(.secondary)
                 .lineLimit(1)
-            Button {
-                model.showInspector.toggle()
-            } label: {
-                Image(systemName: "sidebar.trailing")
-            }
-            .buttonStyle(.borderless)
-            .help("Show or hide the inspector (⌥⌘I)")
         }
         .font(.callout)
         .padding(.horizontal, 12)
diff --git a/Sources/MDEngine/ContentViewModel.swift b/Sources/MDEngine/ContentViewModel.swift
index a75cbfc..ef0baf1 100644
--- a/Sources/MDEngine/ContentViewModel.swift
+++ b/Sources/MDEngine/ContentViewModel.swift
@@ -2,6 +2,7 @@ import Foundation
 import MDRender
 import AppKit
 import LAMMPSCore
+import UniformTypeIdentifiers
 
 final class ContentViewModel: ObservableObject {
     @Published var frames: [[Arv]] = []
@@ -166,6 +167,37 @@ final class ContentViewModel: ObservableObject {
         }
     }
 
+    // MARK: - Z-profile export (CSV / Excel, always the trajectory's LAST frame)
+
+    enum ZProfileExportFormat { case csv, xlsx }
+
+    func exportZProfile(substrate: String, probe: String, format: ZProfileExportFormat) {
+        guard let last = frames.last,
+              let zp = ZProfileAnalysis(frame: last, substrate: substrate, probe: probe)
+        else { return }
+        let ext = format == .csv ? "csv" : "xlsx"
+        let panel = NSSavePanel()
+        if let type = UTType(filenameExtension: ext) { panel.allowedContentTypes = [type] }
+        let base = sourceName.isEmpty ? "trajectory"
+            : (sourceName as NSString).deletingPathExtension
+        panel.nameFieldStringValue = "\(base)-zprofile.\(ext)"
+        guard panel.runModal() == .OK, let url = panel.url else { return }
+        do {
+            switch format {
+            case .csv:
+                try ZProfileExport.csv(analysis: zp, frame: last,
+                                       frameIndex: frames.count - 1, source: sourceName)
+                    .write(to: url, atomically: true, encoding: .utf8)
+            case .xlsx:
+                try ZProfileExport.writeXLSX(to: url, analysis: zp, frame: last,
+                                             frameIndex: frames.count - 1, source: sourceName)
+            }
+            NSWorkspace.shared.activateFileViewerSelecting([url])
+        } catch {
+            Self.alert("Z-profile export failed", info: error.localizedDescription)
+        }
+    }
+
     // MARK: - Playback
 
     /// Frames per second while playing; the speed bar above the play button
diff --git a/Sources/MDEngine/InspectorView.swift b/Sources/MDEngine/InspectorView.swift
index d9205d8..3758e36 100644
--- a/Sources/MDEngine/InspectorView.swift
+++ b/Sources/MDEngine/InspectorView.swift
@@ -301,16 +301,37 @@ struct InspectorView: View {
                     }
                 }
                 zHistogram(zp)
+                // Same button-row layout as Video export below, so the two
+                // export rows align. Always exports the trajectory's LAST frame.
+                HStack {
+                    Button("Export CSV…") {
+                        model.exportZProfile(substrate: zSubstrate, probe: zProbe, format: .csv)
+                    }
+                    Button("Export Excel…") {
+                        model.exportZProfile(substrate: zSubstrate, probe: zProbe, format: .xlsx)
+                    }
+                    .help("Two sheets: profile summary + histogram, and one row per probe atom")
+                }
+                .disabled(model.frames.isEmpty)
+                if !model.frames.isEmpty && model.frameIndex != model.frames.count - 1 {
+                    Text("Exports use the last frame (\(model.frames.count - 1))")
+                        .font(.system(size: 9)).foregroundColor(.secondary)
+                }
             } else if zSubstrate == zProbe {
                 Text("Pick two different elements").foregroundColor(.secondary)
             }
         }
     }
 
-    /// Mini histogram of probe z relative to the surface plane (▼ left of the
-    /// dashed line = penetrated; right = above the surface).
+    /// Mini histogram of probe z relative to the surface plane: orange bars
+    /// left of the dashed surface line = penetrated, blue right = above; the
+    /// axis below is depth/height in Å relative to the plane.
     private func zHistogram(_ zp: ZProfileAnalysis) -> some View {
         let maxCount = max(1, zp.histogram.map(\.count).max() ?? 1)
+        let lo = zp.histogram.first?.range.lowerBound ?? 0
+        let hi = zp.histogram.last?.range.upperBound ?? 1
+        let span = max(0.001, hi - lo)
+        let surfaceFrac = min(1, max(0, (0 - lo) / span))
         return VStack(alignment: .leading, spacing: 2) {
             HStack(alignment: .bottom, spacing: 2) {
                 ForEach(zp.histogram.indices, id: \.self) { i in
@@ -325,9 +346,40 @@ struct InspectorView: View {
                 }
             }
             .frame(height: 38, alignment: .bottom)
+            .padding(.top, 12)   // room for the "surface" label above the bars
+            .overlay(alignment: .bottomLeading) {   // dashed line + label at the surface plane (0 Å)
+                GeometryReader { geo in
+                    let x = geo.size.width * CGFloat(surfaceFrac)
+                    Path { p in
+                        p.move(to: CGPoint(x: x, y: 12))
+                        p.addLine(to: CGPoint(x: x, y: geo.size.height))
+                    }
+                    .stroke(style: StrokeStyle(lineWidth: 1, dash: [3, 2]))
+                    .foregroundColor(.secondary)
+                    Text("surface 0 Å")
+                        .font(.system(size: 8)).foregroundColor(.secondary)
+                        .fixedSize()
+                        .position(x: min(max(x, 28), geo.size.width - 28), y: 5)
+                }
+            }
+            .help("\(zp.probeElement) atoms per depth bin, measured from the \(zp.substrateElement) surface plane. "
+                  + "Dashed line = the surface (0 Å). Orange bars = atoms that penetrated below it; "
+                  + "blue bars = atoms at or above it (chemisorbed or in flight).")
+            // Depth axis: numeric labels in Å relative to the surface plane
+            // (negative = penetrated), evenly spaced to match the bin span.
+            HStack {
+                ForEach(0..<5) { i in
+                    if i > 0 { Spacer() }
+                    Text(String(format: "%.1f", lo + span * Double(i) / 4))
+                        .font(.system(size: 8)).monospacedDigit()
+                        .foregroundColor(.secondary)
+                }
+            }
             HStack {
                 Text("◀ deeper").font(.system(size: 9)).foregroundColor(.orange)
                 Spacer()
+                Text("Å rel. surface").font(.system(size: 9)).foregroundColor(.secondary)
+                Spacer()
                 Text("above surface ▶").font(.system(size: 9)).foregroundColor(.secondary)
             }
         }
diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index c2a0931..df67ab3 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -657,7 +657,7 @@ while let line = readLine(strippingNewline: true) {
         let version = params?["protocolVersion"] as? String ?? "2025-06-18"
         reply(id, ["protocolVersion": version,
                    "capabilities": ["tools": [String: Any]()],
-                   "serverInfo": ["name": "mdengine", "version": "0.6.0"]])
+                   "serverInfo": ["name": "mdengine", "version": "0.6.1"]])
     case "ping":
         reply(id, [:])
     case "tools/list":
diff --git a/Tests/AppTests/ZProfileTests.swift b/Tests/AppTests/ZProfileTests.swift
index 4833e7d..fd8daa5 100644
--- a/Tests/AppTests/ZProfileTests.swift
+++ b/Tests/AppTests/ZProfileTests.swift
@@ -35,4 +35,41 @@ final class ZProfileTests: XCTestCase {
         // niceLength lives in the app target; validated here indirectly via the
         // analysis defaults — see ScaleBarView for the 1/2/5×10ⁿ snapping.
     }
+
+    func testCSVExport() throws {
+        let frame = slabPlusProbes([7.7, 10.0, 30.0])
+        let zp = try XCTUnwrap(ZProfileAnalysis(frame: frame, substrate: "Al", probe: "O"))
+        let csv = ZProfileExport.csv(analysis: zp, frame: frame, frameIndex: 3, source: "t.traj")
+        XCTAssertTrue(csv.contains("surface plane z (A),9.700"))
+        XCTAssertTrue(csv.contains("frame (0-based),3"))
+        XCTAssertTrue(csv.contains("bin_lo_A_rel_surface,bin_hi_A_rel_surface,count"))
+        XCTAssertTrue(csv.contains("probe_n,x_A,y_A,z_A,z_rel_surface_A,charge_e,class"))
+        XCTAssertTrue(csv.contains(",penetrated"))
+        XCTAssertTrue(csv.contains(",above"))
+        // one probe row per probe atom
+        let atomRows = csv.split(separator: "\n").filter { $0.hasSuffix("penetrated") || $0.hasSuffix("at-surface") || $0.hasSuffix("above") }
+        XCTAssertEqual(atomRows.count, 3)
+    }
+
+    func testXLSXExport() throws {
+        let frame = slabPlusProbes([7.7, 10.0, 30.0])
+        let zp = try XCTUnwrap(ZProfileAnalysis(frame: frame, substrate: "Al", probe: "O"))
+        let url = FileManager.default.temporaryDirectory
+            .appendingPathComponent("zp-\(UUID().uuidString).xlsx")
+        defer { try? FileManager.default.removeItem(at: url) }
+        try ZProfileExport.writeXLSX(to: url, analysis: zp, frame: frame)
+        let data = try Data(contentsOf: url)
+        XCTAssertGreaterThan(data.count, 500)
+        XCTAssertEqual(data.prefix(2), Data([0x50, 0x4B]))   // "PK" zip magic
+        // the workbook parts are really inside the container
+        let unzip = Process()
+        unzip.executableURL = URL(fileURLWithPath: "/usr/bin/unzip")
+        unzip.arguments = ["-l", url.path]
+        let pipe = Pipe(); unzip.standardOutput = pipe
+        try unzip.run(); unzip.waitUntilExit()
+        let listing = String(data: pipe.fileHandleForReading.readDataToEndOfFile(), encoding: .utf8) ?? ""
+        for part in ["[Content_Types].xml", "xl/workbook.xml", "xl/worksheets/sheet1.xml", "xl/worksheets/sheet2.xml"] {
+            XCTAssertTrue(listing.contains(part), "missing \(part)")
+        }
+    }
 }
diff --git a/scripts/make_app.sh b/scripts/make_app.sh
index 895034d..73499e4 100755
--- a/scripts/make_app.sh
+++ b/scripts/make_app.sh
@@ -40,7 +40,7 @@ cat > "$APP/Contents/Info.plist" <<'PLIST'
     CFBundleNameMDEngine
     CFBundleDisplayNameMDEngine
     CFBundlePackageTypeAPPL
-    CFBundleShortVersionString0.6.0
+    CFBundleShortVersionString0.6.1
     CFBundleVersion5
     CFBundleIconFileAppIcon
     LSMinimumSystemVersion14.0
diff --git a/scripts/make_dmg.sh b/scripts/make_dmg.sh
index 66ae101..ccd1eab 100755
--- a/scripts/make_dmg.sh
+++ b/scripts/make_dmg.sh
@@ -16,4 +16,14 @@ ln -s /Applications "$STAGE/Applications"
 DMG="dist/MDEngine-$VERSION.dmg"
 rm -f "$DMG"
 hdiutil create -volname "MDEngine $VERSION" -srcfolder "$STAGE" -ov -format UDZO "$DMG" >/dev/null
+
+# Release: sign the disk image too, and notarize + staple it so Gatekeeper is
+# satisfied at the DMG level, not only for the stapled app inside.
+if [ -n "${DEVELOPER_ID:-}" ]; then
+  codesign --force --timestamp -s "$DEVELOPER_ID" "$DMG"
+  if [ -n "${NOTARY_PROFILE:-}" ]; then
+    xcrun notarytool submit "$DMG" --keychain-profile "$NOTARY_PROFILE" --wait
+    xcrun stapler staple "$DMG"
+  fi
+fi
 echo "packaged: $DMG"
diff --git a/scripts/make_tools.sh b/scripts/make_tools.sh
new file mode 100755
index 0000000..ec537a9
--- /dev/null
+++ b/scripts/make_tools.sh
@@ -0,0 +1,34 @@
+#!/bin/bash
+# Package the CLI + MCP server into dist/mdengine-tools--macos-.tar.gz.
+# Run after scripts/make_app.sh (reads the version from the installed app). With
+# DEVELOPER_ID set, the binaries are signed (hardened runtime, timestamped) and,
+# with NOTARY_PROFILE, notarized as a zip (bare executables cannot be stapled;
+# Gatekeeper checks the notarization record online).
+set -euo pipefail
+cd "$(dirname "$0")/.."
+
+APP=/Applications/MDEngine.app
+VERSION=$(defaults read "$APP/Contents/Info.plist" CFBundleShortVersionString)
+ARCH=$(uname -m)
+BIN=.build/release
+[ -x "$BIN/mdengine-cli" ] && [ -x "$BIN/mdengine-mcp" ] || { echo "run: swift build -c release" >&2; exit 1; }
+
+STAGE=$(mktemp -d)/mdengine-tools-$VERSION
+mkdir -p "$STAGE" dist
+cp "$BIN/mdengine-cli" "$STAGE/mdengine"
+cp "$BIN/mdengine-mcp" "$STAGE/mdengine-mcp"
+cp README.md LICENSE "$STAGE/"
+
+if [ -n "${DEVELOPER_ID:-}" ]; then
+  codesign --force --options runtime --timestamp -s "$DEVELOPER_ID" "$STAGE/mdengine" "$STAGE/mdengine-mcp"
+  if [ -n "${NOTARY_PROFILE:-}" ]; then
+    ZIP=$(mktemp -d)/mdengine-tools.zip
+    ditto -c -k "$STAGE" "$ZIP"
+    xcrun notarytool submit "$ZIP" --keychain-profile "$NOTARY_PROFILE" --wait
+  fi
+fi
+
+OUT="dist/mdengine-tools-$VERSION-macos-$ARCH.tar.gz"
+rm -f "$OUT"
+tar -C "$(dirname "$STAGE")" -czf "$OUT" "$(basename "$STAGE")"
+echo "packaged: $OUT"

From eedc917610808fc5d3c902737808f543e5bfd348 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Thu, 3 Sep 2026 00:12:13 -0400
Subject: [PATCH 48/66] =?UTF-8?q?MCP:=20remote=20execution=20hosts=20(~/.m?=
 =?UTF-8?q?dengine/hosts.json)=20=E2=80=94=20submit=5Flammps=20host=3D,=20?=
 =?UTF-8?q?list=5Fhosts,=20fetch=5Fjob?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Same job contract, different machine: deck dir rsynced up (trajectories/
checkpoints/logs excluded), LAMMPS launched under nohup with the exit code
recorded remotely; job_status/job_log/job_files/cancel_job read state over ssh;
fetch_job pulls the run directory back for the analysis and render tools.
A GPU host is a launch template with the KOKKOS flags. Explicit 'cancelled'
state for local and remote jobs. Verified end to end against ssh localhost.
---
 README.md                            |  35 +++-
 Sources/MDEngineMCP/RemoteJobs.swift | 293 +++++++++++++++++++++++++++
 Sources/MDEngineMCP/main.swift       |  58 +++++-
 3 files changed, 380 insertions(+), 6 deletions(-)
 create mode 100644 Sources/MDEngineMCP/RemoteJobs.swift

diff --git a/README.md b/README.md
index ea8de53..7ac248c 100644
--- a/README.md
+++ b/README.md
@@ -67,13 +67,46 @@ or in Claude Desktop's `claude_desktop_config.json`:
 | `submit_lammps` | Detached LAMMPS job: survives the server exiting and machine display-sleep (`caffeinate`), exit code recorded unattended |
 | `job_status` / `job_log` | State + live thermo tail / raw log tail |
 | `job_files` | Locate a finished job's outputs (run dir + bookkeeping dir) |
-| `list_jobs` / `cancel_job` | Registry under `~/.mdengine/jobs/` / SIGTERM a run |
+| `list_jobs` / `cancel_job` | Registry under `~/.mdengine/jobs/` / SIGTERM a run (state becomes `cancelled`) |
+| `list_hosts` | Execution hosts from `~/.mdengine/hosts.json` and which is the default |
+| `fetch_job` | Pull a remote job's run directory (dumps, data) + logs into the local job dir under `results/` |
 | `run_lammps` | Synchronous run for short tests only |
 
 Jobs run in the deck's own directory (relative `read_data` paths work) and
 launch with `-sf omp -pk omp N` so the OPENMP package is actually engaged;
 `$LAMMPS_POTENTIALS` is derived from the LAMMPS install when unset.
 
+## Remote hosts (run on your own Linux / GPU box)
+
+The job runner can execute on another machine with the **same tool contract**:
+declare hosts in `~/.mdengine/hosts.json` and pass `host` to `submit_lammps`
+(or set a `default`). The deck's directory is rsynced up (trajectories,
+checkpoints and logs excluded), LAMMPS starts under `nohup` with its exit code
+recorded remotely, and `job_status` / `job_log` / `job_files` / `cancel_job`
+work unchanged; `fetch_job` brings results back for `trajectory_info`,
+`z_profile` and the renderers.
+
+```json
+{
+  "default": "gpu1",
+  "hosts": {
+    "gpu1": {
+      "ssh": "me@gpu1.example.net",
+      "workdir": "~/mdengine-jobs",
+      "lmp": "/usr/local/bin/lmp",
+      "threads": 8,
+      "launch": "{lmp} -in {input} -k on g 1 -sf kk -pk kokkos newton on neigh half -log {log}"
+    }
+  }
+}
+```
+
+`ssh` is anything `ssh` accepts (key-based, non-interactive); `lmp` must be an
+absolute path (login PATH is not available over ssh); `launch` is optional —
+the default is the OpenMP form, and a GPU host is simply one whose template
+carries the KOKKOS flags. A remote deck must be self-contained within its own
+directory. The same trust model as local runs applies, on the remote machine.
+
 ## Platform & limits
 
 macOS 14+ (Apple Silicon or Intel). Trajectories are loaded whole into memory
diff --git a/Sources/MDEngineMCP/RemoteJobs.swift b/Sources/MDEngineMCP/RemoteJobs.swift
new file mode 100644
index 0000000..d8d36d4
--- /dev/null
+++ b/Sources/MDEngineMCP/RemoteJobs.swift
@@ -0,0 +1,293 @@
+import Foundation
+
+// Remote execution for the job runner — the transport under the hosted / BYO-box
+// tier. Same tool contract as local jobs (submit → job_status / job_log /
+// job_files / cancel_job); the difference is WHERE the deck runs.
+//
+// Hosts are declared in ~/.mdengine/hosts.json:
+//
+//   {
+//     "default": "gpu1",
+//     "hosts": {
+//       "gpu1": {
+//         "ssh": "arvand@gpu1.example.net",          // anything `ssh` accepts (alias, user@host)
+//         "ssh_options": ["-p", "22"],                 // optional extra ssh/rsync -e flags
+//         "workdir": "~/mdengine-jobs",                // remote base dir; ~ = remote $HOME
+//         "lmp": "/usr/local/bin/lmp",                 // remote LAMMPS binary (PATH is NOT trusted over ssh)
+//         "threads": 8,                                // default threads for this host
+//         "launch": "{lmp} -in {input} -sf omp -pk omp {threads} -log {log}",   // optional template
+//         "potentials": "/usr/local/share/lammps/potentials",                  // optional LAMMPS_POTENTIALS
+//         "excludes": ["*.traj", "*.lammpstrj"]        // optional extra rsync excludes for the deck dir
+//       }
+//     }
+//   }
+//
+// A GPU host differs only in its launch template, e.g.
+//   "launch": "{lmp} -in {input} -k on g 1 -sf kk -pk kokkos newton on neigh half -log {log}"
+//
+// Remote job layout: //work/ (the deck's directory, rsynced),
+// plus //{log.lammps,stdout.log,exitcode,pid}. The job is
+// launched under nohup with its exit code written remotely, so it survives
+// the ssh session, this server, and this Mac going to sleep.
+
+struct RemoteHost {
+    let name: String
+    let ssh: String
+    let sshOptions: [String]
+    let workdir: String
+    let lmp: String
+    let threads: Int?
+    let launch: String
+    let potentials: String?
+    let excludes: [String]
+
+    static let defaultLaunch = "{lmp} -in {input} -sf omp -pk omp {threads} -log {log}"
+    /// Big artifacts a deck directory typically accumulates; never worth shipping up.
+    static let defaultExcludes = ["*.traj", "*.lammpstrj", "*.dump", "*.ckpt*", "*.restart*",
+                                  "*.log", "*.mp4", "*.gif", "*.xlsx", ".git", ".DS_Store"]
+
+    init(name: String, json: [String: Any]) throws {
+        guard let ssh = json["ssh"] as? String, !ssh.isEmpty else { throw err("host \(name): missing \"ssh\"") }
+        guard let lmp = json["lmp"] as? String, !lmp.isEmpty else { throw err("host \(name): missing \"lmp\" (remote LAMMPS path)") }
+        self.name = name
+        self.ssh = ssh
+        self.sshOptions = json["ssh_options"] as? [String] ?? []
+        self.workdir = json["workdir"] as? String ?? "~/mdengine-jobs"
+        self.lmp = lmp
+        self.threads = json["threads"] as? Int
+        self.launch = json["launch"] as? String ?? Self.defaultLaunch
+        self.potentials = json["potentials"] as? String
+        self.excludes = Self.defaultExcludes + (json["excludes"] as? [String] ?? [])
+    }
+
+    /// Remote job dir as a shell expression (tilde → remote $HOME, safely quoted otherwise).
+    func jobDirExpr(_ id: String) -> String {
+        let base: String
+        if workdir == "~" { base = "\"$HOME\"" }
+        else if workdir.hasPrefix("~/") { base = "\"$HOME\"/" + shellQuote(String(workdir.dropFirst(2))) }
+        else { base = shellQuote(workdir) }
+        return base + "/" + shellQuote(id)
+    }
+
+    /// rsync destination for the deck dir (tilde is expanded by the remote shell).
+    func rsyncDest(_ id: String) -> String {
+        "\(ssh):\(workdir)/\(id)/work/"
+    }
+
+    /// The launch line run inside /work/ on the remote host.
+    func launchCommand(input: String, threads: Int) -> String {
+        launch.replacingOccurrences(of: "{lmp}", with: shellQuote(lmp))
+              .replacingOccurrences(of: "{input}", with: shellQuote(input))
+              .replacingOccurrences(of: "{threads}", with: "\(threads)")
+              .replacingOccurrences(of: "{log}", with: "../log.lammps")
+    }
+
+    /// Script the remote `bash -s` runs to start the job. Prints the wrapper pid.
+    func launchScript(id: String, input: String, threads: Int) -> String {
+        var env = "OMP_NUM_THREADS=\(threads)"
+        if let p = potentials { env += " LAMMPS_POTENTIALS=\(shellQuote(p))" }
+        let cmd = launchCommand(input: input, threads: threads)
+        return """
+        set -e
+        JOB=\(jobDirExpr(id))
+        mkdir -p "$JOB/work"
+        cd "$JOB/work"
+        nohup sh -c \(shellQuote("\(env) \(cmd) > ../stdout.log 2>&1; echo $? > ../exitcode")) >/dev/null 2>&1 &
+        echo $! > "$JOB/pid"
+        cat "$JOB/pid"
+        """
+    }
+}
+
+enum RemoteHosts {
+    static let configURL = FileManager.default.homeDirectoryForCurrentUser
+        .appendingPathComponent(".mdengine/hosts.json")
+
+    static func load() throws -> (defaultHost: String?, hosts: [String: RemoteHost]) {
+        guard let data = try? Data(contentsOf: configURL) else { return (nil, [:]) }
+        guard let obj = try JSONSerialization.jsonObject(with: data) as? [String: Any] else {
+            throw err("\(configURL.path): not a JSON object")
+        }
+        var hosts: [String: RemoteHost] = [:]
+        for (name, v) in obj["hosts"] as? [String: Any] ?? [:] {
+            guard let dict = v as? [String: Any] else { throw err("host \(name): not an object") }
+            hosts[name] = try RemoteHost(name: name, json: dict)
+        }
+        return (obj["default"] as? String, hosts)
+    }
+
+    static func resolve(_ name: String?) throws -> RemoteHost? {
+        let (def, hosts) = try load()
+        guard let wanted = name ?? def, wanted != "local" else { return nil }
+        guard let h = hosts[wanted] else {
+            let known = hosts.keys.sorted().joined(separator: ", ")
+            throw err("unknown host \"\(wanted)\" — configured: \(known.isEmpty ? "(none; see ~/.mdengine/hosts.json)" : known)")
+        }
+        return h
+    }
+
+    static func describe() -> String {
+        do {
+            let (def, hosts) = try load()
+            if hosts.isEmpty { return "no remote hosts configured (\(configURL.path))\nlocal execution only" }
+            return hosts.keys.sorted().map { name in
+                let h = hosts[name]!
+                let tag = name == def ? "  (default)" : ""
+                return "\(name)\(tag): ssh \(h.ssh), lmp \(h.lmp), workdir \(h.workdir), threads \(h.threads.map(String.init) ?? "auto")\n  launch: \(h.launch)"
+            }.joined(separator: "\n") + "\nlocal: this machine (use host \"local\" to force)"
+        } catch {
+            return "hosts.json error: \(error.localizedDescription)"
+        }
+    }
+}
+
+// MARK: - Running ssh / rsync
+
+struct ShellResult { let status: Int32; let out: String; let errText: String }
+
+@discardableResult
+func runCapture(_ exe: String, _ args: [String], stdin: String? = nil) throws -> ShellResult {
+    let p = Process()
+    p.executableURL = URL(fileURLWithPath: exe)
+    p.arguments = args
+    let o = Pipe(), e = Pipe()
+    p.standardOutput = o; p.standardError = e
+    if let stdin {
+        let i = Pipe(); p.standardInput = i
+        try p.run()
+        i.fileHandleForWriting.write(stdin.data(using: .utf8)!)
+        i.fileHandleForWriting.closeFile()
+    } else {
+        try p.run()
+    }
+    let out = String(data: o.fileHandleForReading.readDataToEndOfFile(), encoding: .utf8) ?? ""
+    let errText = String(data: e.fileHandleForReading.readDataToEndOfFile(), encoding: .utf8) ?? ""
+    p.waitUntilExit()
+    return ShellResult(status: p.terminationStatus, out: out, errText: errText)
+}
+
+extension RemoteHost {
+    var sshBase: [String] { ["-o", "BatchMode=yes", "-o", "ConnectTimeout=15"] + sshOptions }
+
+    func ssh(_ script: String) throws -> ShellResult {
+        try runCapture("/usr/bin/ssh", sshBase + [ssh, "bash -s"], stdin: script)
+    }
+
+    func rsync(_ args: [String]) throws -> ShellResult {
+        let e = (["ssh"] + sshBase).joined(separator: " ")
+        return try runCapture("/usr/bin/rsync", ["-az", "-e", e] + args)
+    }
+}
+
+// MARK: - Remote job operations (called from Jobs when job.json carries "host")
+
+enum RemoteJobs {
+    static func submit(host: RemoteHost, input: String, threads: Int?, label: String?) throws -> String {
+        let inputURL = URL(fileURLWithPath: (input as NSString).expandingTildeInPath).standardizedFileURL
+        guard FileManager.default.fileExists(atPath: inputURL.path) else { throw err("no such input: \(input)") }
+        let deckDir = inputURL.deletingLastPathComponent()
+        let nthreads = threads ?? host.threads ?? 4
+
+        let stamp = ISO8601DateFormatter().string(from: Date()).replacingOccurrences(of: ":", with: "")
+        let slug = (label ?? inputURL.deletingPathExtension().lastPathComponent)
+            .lowercased().replacingOccurrences(of: "[^a-z0-9-]", with: "-", options: .regularExpression)
+        let id = "MDJOB-\(stamp).\(slug)"
+        let jobDir = Jobs.dir(id)
+        try FileManager.default.createDirectory(at: jobDir, withIntermediateDirectories: true)
+
+        // 1. remote job dir
+        let mk = try host.ssh("mkdir -p \(host.jobDirExpr(id))/work && echo ok")
+        guard mk.status == 0 else { throw err("ssh \(host.ssh) failed: \(mk.errText.trimmingCharacters(in: .whitespacesAndNewlines))") }
+
+        // 2. ship the deck directory (minus trajectories/checkpoints/logs)
+        var rs = ["--delete"]
+        for x in host.excludes { rs += ["--exclude", x] }
+        rs += [deckDir.path + "/", host.rsyncDest(id)]
+        let up = try host.rsync(rs)
+        guard up.status == 0 else { throw err("rsync to \(host.ssh) failed: \(up.errText.trimmingCharacters(in: .whitespacesAndNewlines))") }
+
+        // 3. launch detached, capture the wrapper pid
+        let launch = try host.ssh(host.launchScript(id: id, input: inputURL.lastPathComponent, threads: nthreads))
+        guard launch.status == 0, let pid = Int(launch.out.trimmingCharacters(in: .whitespacesAndNewlines)) else {
+            throw err("remote launch failed: \(launch.errText.trimmingCharacters(in: .whitespacesAndNewlines))")
+        }
+
+        let metaObj: [String: Any] = [
+            "id": id, "input": inputURL.path, "threads": nthreads, "lmp": host.lmp,
+            "host": host.name, "ssh": host.ssh, "remote_dir": "\(host.workdir)/\(id)",
+            "remote_pid": pid, "started": Date().timeIntervalSince1970,
+            "cwd": deckDir.path,
+        ]
+        let data = try JSONSerialization.data(withJSONObject: metaObj, options: [.prettyPrinted])
+        try data.write(to: jobDir.appendingPathComponent("job.json"))
+        return id
+    }
+
+    /// running | done (exit N) | FAILED (exit N) | vanished | unreachable
+    static func state(_ id: String, host: RemoteHost) -> String {
+        let script = """
+        JOB=\(host.jobDirExpr(id))
+        if [ -f "$JOB/exitcode" ]; then echo "EXIT $(cat "$JOB/exitcode")";
+        elif [ -f "$JOB/cancelled" ]; then echo CANCELLED;
+        elif [ -f "$JOB/pid" ] && kill -0 "$(cat "$JOB/pid")" 2>/dev/null; then echo RUNNING;
+        else echo VANISHED; fi
+        """
+        guard let r = try? host.ssh(script), r.status == 0 else { return "unreachable (\(host.ssh))" }
+        let s = r.out.trimmingCharacters(in: .whitespacesAndNewlines)
+        if s.hasPrefix("EXIT ") {
+            let code = s.dropFirst(5)
+            return code == "0" ? "done (exit 0) on \(host.name)" : "FAILED (exit \(code)) on \(host.name)"
+        }
+        if s == "CANCELLED" { return "cancelled on \(host.name)" }
+        return s == "RUNNING" ? "running on \(host.name)" : "vanished on \(host.name) (no exit code, process gone)"
+    }
+
+    static func logTail(_ id: String, host: RemoteHost, lines: Int) -> String {
+        let script = """
+        JOB=\(host.jobDirExpr(id))
+        if [ -f "$JOB/log.lammps" ]; then tail -n \(lines) "$JOB/log.lammps";
+        elif [ -f "$JOB/stdout.log" ]; then tail -n \(lines) "$JOB/stdout.log";
+        else echo "(no log yet)"; fi
+        """
+        guard let r = try? host.ssh(script), r.status == 0 else { return "(unreachable: \(host.ssh))" }
+        return r.out.trimmingCharacters(in: .whitespacesAndNewlines)
+    }
+
+    static func files(_ id: String, host: RemoteHost) -> String {
+        let script = """
+        JOB=\(host.jobDirExpr(id))
+        echo "remote run directory: $JOB/work"; ls -la "$JOB/work" 2>/dev/null | tail -n +2
+        echo "remote bookkeeping: $JOB"; ls -la "$JOB" 2>/dev/null | grep -v ' work$' | tail -n +2
+        """
+        guard let r = try? host.ssh(script), r.status == 0 else { return "(unreachable: \(host.ssh))" }
+        return r.out.trimmingCharacters(in: .whitespacesAndNewlines)
+    }
+
+    /// Pull the remote run directory + logs into the local job dir (results/).
+    static func fetch(_ id: String, host: RemoteHost, excludes: [String]) throws -> String {
+        let local = Jobs.dir(id).appendingPathComponent("results")
+        try FileManager.default.createDirectory(at: local, withIntermediateDirectories: true)
+        var args: [String] = []
+        for x in excludes { args += ["--exclude", x] }
+        args += ["\(host.ssh):\(host.workdir)/\(id)/work/", local.path + "/"]
+        let r1 = try host.rsync(args)
+        guard r1.status == 0 else { throw err("rsync from \(host.ssh) failed: \(r1.errText)") }
+        let r2 = try host.rsync(["\(host.ssh):\(host.workdir)/\(id)/log.lammps",
+                                 "\(host.ssh):\(host.workdir)/\(id)/stdout.log", Jobs.dir(id).path + "/"])
+        _ = r2
+        let names = (try? FileManager.default.contentsOfDirectory(atPath: local.path))?.sorted() ?? []
+        return "fetched \(names.count) files → \(local.path)\n" + names.prefix(50).map { "  " + $0 }.joined(separator: "\n")
+    }
+
+    static func cancel(_ id: String, host: RemoteHost) -> String {
+        let script = """
+        JOB=\(host.jobDirExpr(id))
+        [ -f "$JOB/pid" ] || { echo "no pid recorded"; exit 0; }
+        P=$(cat "$JOB/pid")
+        pkill -TERM -P "$P" 2>/dev/null; kill -TERM "$P" 2>/dev/null && echo "sent SIGTERM to $P" || echo "process already gone"
+        [ -f "$JOB/exitcode" ] || date -u +%Y-%m-%dT%H:%M:%SZ > "$JOB/cancelled"
+        """
+        guard let r = try? host.ssh(script), r.status == 0 else { return "\(id): unreachable (\(host.ssh))" }
+        return "\(id): \(r.out.trimmingCharacters(in: .whitespacesAndNewlines))"
+    }
+}
diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index df67ab3..8bb1bc4 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -120,13 +120,21 @@ enum Jobs {
         return obj
     }
 
+    /// The remote host a job runs on, when job.json carries one.
+    static func remoteHost(_ id: String) -> RemoteHost? {
+        guard let name = meta(id)?["host"] as? String else { return nil }
+        return try? RemoteHosts.resolve(name)
+    }
+
     /// running | done(exit N) | vanished (no exitcode, pid gone — e.g. reboot)
     static func state(_ id: String) -> String {
+        if let h = remoteHost(id) { return RemoteJobs.state(id, host: h) }
         let exitFile = dir(id).appendingPathComponent("exitcode")
         if let s = try? String(contentsOf: exitFile, encoding: .utf8) {
             let code = s.trimmingCharacters(in: .whitespacesAndNewlines)
             return code == "0" ? "done (exit 0)" : "FAILED (exit \(code))"
         }
+        if FileManager.default.fileExists(atPath: dir(id).appendingPathComponent("cancelled").path) { return "cancelled" }
         if let pid = meta(id)?["pid"] as? Int32, kill(pid, 0) == 0 { return "running" }
         return "vanished (no exit code, process gone)"
     }
@@ -135,7 +143,12 @@ enum Jobs {
     /// and the wall-time summary when present.
     static func progress(_ id: String, lines: Int = 6) -> String {
         let log = dir(id).appendingPathComponent("log.lammps")
-        guard let text = try? String(contentsOf: log, encoding: .utf8) else {
+        let text: String
+        if let h = remoteHost(id) {
+            text = RemoteJobs.logTail(id, host: h, lines: 60)
+        } else if let local = try? String(contentsOf: log, encoding: .utf8) {
+            text = local
+        } else {
             return "(no log yet)"
         }
         let all = text.split(separator: "\n", omittingEmptySubsequences: true).map(String.init)
@@ -194,6 +207,7 @@ enum Jobs {
     }
 
     static func cancel(_ id: String) throws -> String {
+        if let h = remoteHost(id) { return RemoteJobs.cancel(id, host: h) }
         guard let pid = meta(id)?["pid"] as? Int32 else { throw err("unknown job \(id)") }
         guard kill(pid, 0) == 0 else { return "\(id): process already gone" }
         // Terminate the lmp/caffeinate children first, then the sh wrapper.
@@ -203,6 +217,7 @@ enum Jobs {
         try? pkill.run()
         pkill.waitUntilExit()
         kill(pid, SIGTERM)
+        try? ISO8601DateFormatter().string(from: Date()).write(to: dir(id).appendingPathComponent("cancelled"), atomically: true, encoding: .utf8)
         return "\(id): sent SIGTERM"
     }
 
@@ -287,12 +302,22 @@ let toolDefs: [[String: Any]] = [
                                     "out": ["type": "string", "description": "Output file path"]],
                      "required": ["path", "every", "out"]]],
     ["name": "submit_lammps",
-     "description": "Submit a LAMMPS input script as a DETACHED background job: keeps the machine awake (caffeinate), survives this server exiting, records its exit code. Runs in the input's own directory so relative data/potential paths work. Returns a job id — poll with job_status.",
+     "description": "Submit a LAMMPS input script as a DETACHED background job — locally (keeps the machine awake, survives this server exiting, records its exit code) or on a configured REMOTE host (~/.mdengine/hosts.json: the deck's directory is rsynced up, minus trajectories/checkpoints/logs, and LAMMPS runs there under nohup with its exit code recorded remotely; a GPU box is just a host whose launch template carries the KOKKOS flags). Runs in the input's own directory so relative data/potential paths work; a remote deck must be self-contained within that directory. Returns a job id — poll with job_status; for remote jobs, fetch_job pulls results back.",
      "inputSchema": ["type": "object",
                      "properties": ["input": ["type": "string", "description": "Path to the LAMMPS input script"],
-                                    "threads": ["type": "integer", "description": "OpenMP threads (default: performance-core count)"],
-                                    "label": ["type": "string", "description": "Short slug for the job id"]],
+                                    "threads": ["type": "integer", "description": "OpenMP threads (default: performance-core count locally, or the host's configured threads)"],
+                                    "label": ["type": "string", "description": "Short slug for the job id"],
+                                    "host": ["type": "string", "description": "Remote host name from hosts.json; 'local' forces this machine; omitted = hosts.json default, else local"]],
                      "required": ["input"]]],
+    ["name": "list_hosts",
+     "description": "List the execution hosts configured in ~/.mdengine/hosts.json (ssh target, remote LAMMPS, workdir, launch template) and which is the default.",
+     "inputSchema": ["type": "object", "properties": [String: Any]()]],
+    ["name": "fetch_job",
+     "description": "Pull a REMOTE job's outputs (its run directory: dumps, data files, plus log.lammps/stdout.log) back into the local job dir under results/, so trajectory_info / z_profile / render_* can read them. Safe to call while the job is still running (partial dumps parse to complete frames).",
+     "inputSchema": ["type": "object",
+                     "properties": ["job_id": ["type": "string"],
+                                    "include_trajectories": ["type": "boolean", "description": "Also pull *.traj/*.lammpstrj/*.dump (default true — that is usually the point)"]],
+                     "required": ["job_id"]]],
     ["name": "job_status",
      "description": "State of a submitted job (running / done / FAILED / vanished) plus the latest thermo lines from its LAMMPS log.",
      "inputSchema": ["type": "object",
@@ -559,17 +584,34 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
 
     case "submit_lammps":
         guard let input = a["input"] as? String else { throw err("invalid arguments: input") }
+        if let host = try RemoteHosts.resolve(a["host"] as? String) {
+            let id = try RemoteJobs.submit(host: host, input: input, threads: a["threads"] as? Int,
+                                           label: a["label"] as? String)
+            return "submitted \(id) on \(host.name) (\(host.ssh))\nremote dir: \(host.workdir)/\(id)\nlocal job dir: \(Jobs.dir(id).path)\npoll with job_status; fetch_job pulls results back"
+        }
         let threads = a["threads"] as? Int ?? performanceCores()
         let id = try Jobs.submit(input: input, threads: threads, label: a["label"] as? String)
         return "submitted \(id)\njob dir: \(Jobs.dir(id).path)\npoll with job_status"
 
+    case "list_hosts":
+        return RemoteHosts.describe()
+
+    case "fetch_job":
+        guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") }
+        guard Jobs.meta(id) != nil else { throw err("unknown job \(id)") }
+        guard let host = Jobs.remoteHost(id) else { return "\(id) ran locally — its files are already in place (see job_files)" }
+        let withTraj = a["include_trajectories"] as? Bool ?? true
+        let excludes = withTraj ? [".git"] : RemoteHost.defaultExcludes
+        return try RemoteJobs.fetch(id, host: host, excludes: excludes)
+
     case "job_status":
         guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") }
         guard let meta = Jobs.meta(id) else { throw err("unknown job \(id)") }
         let elapsed = (meta["started"] as? Double)
             .map { String(format: "%.0f s", Date().timeIntervalSince1970 - $0) } ?? "?"
+        let where_ = (meta["host"] as? String).map { " · host \($0)" } ?? ""
         return """
-        \(id): \(Jobs.state(id))  (elapsed \(elapsed), \(meta["threads"] ?? "?") omp threads)
+        \(id): \(Jobs.state(id))  (elapsed \(elapsed), \(meta["threads"] ?? "?") threads\(where_))
         input: \(meta["input"] ?? "?")
         \(Jobs.progress(id))
         """
@@ -577,6 +619,7 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
     case "job_log":
         guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") }
         let n = a["lines"] as? Int ?? 40
+        if let h = Jobs.remoteHost(id) { return RemoteJobs.logTail(id, host: h, lines: n) }
         let log = Jobs.dir(id).appendingPathComponent("log.lammps")
         let alt = Jobs.dir(id).appendingPathComponent("stdout.log")
         guard let text = (try? String(contentsOf: log, encoding: .utf8))
@@ -602,6 +645,11 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
             }
             return "\(label): \(dir)\n" + rows.joined(separator: "\n")
         }
+        if let h = Jobs.remoteHost(id) {
+            return RemoteJobs.files(id, host: h) + "\n"
+                 + listing(Jobs.dir(id).path, label: "local job bookkeeping")
+                 + "\n(use fetch_job to pull the remote run directory here)"
+        }
         let cwd = meta["cwd"] as? String ?? "?"
         return listing(cwd, label: "run directory") + "\n"
              + listing(Jobs.dir(id).path, label: "job bookkeeping")

From 4cb71d6cf364ca64296b28fe0d6c0d8f533c237e Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Thu, 3 Sep 2026 00:12:34 -0400
Subject: [PATCH 49/66] CLAUDE.md: remote-execution notes, test count

---
 CLAUDE.md | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/CLAUDE.md b/CLAUDE.md
index 6c25e50..9b22674 100644
--- a/CLAUDE.md
+++ b/CLAUDE.md
@@ -6,7 +6,7 @@ macOS MD workbench: `MDEngine` (SwiftUI+Metal viewer), `mdengine-cli`,
 (Gitinama Inc.).
 
 ## Commands
-- Build: `swift build` · Tests: `swift test` (11 cases, keep green)
+- Build: `swift build` · Tests: `swift test` (16 cases, keep green)
 - Release: `swift build -c release` — **ALWAYS run after changes**:
   `/opt/homebrew/bin/mdengine` and `mdengine-mcp` are symlinks into
   `.build/release/`; a debug-only build leaves every other session running
@@ -15,6 +15,10 @@ macOS MD workbench: `MDEngine` (SwiftUI+Metal viewer), `mdengine-cli`,
   (ad-hoc unless `DEVELOPER_ID`/`NOTARY_PROFILE` set). DMG: `./scripts/make_dmg.sh`.
 - MCP protocol smoke: pipe JSON-RPC lines into `.build/release/mdengine-mcp`
   (initialize → tools/list → tools/call).
+- Remote execution (`Sources/MDEngineMCP/RemoteJobs.swift`): hosts in
+  `~/.mdengine/hosts.json`; test bed = `localhost-test` host over ssh to this Mac
+  (own key in ~/.ssh/authorized_keys). `lmp` must be an absolute path — no login
+  PATH over ssh. Release packaging: `make_tools.sh` (CLI+MCP tarball).
 
 ## Gotchas that already bit
 - SPM does NOT prune deleted resources from an existing

From 5dae959d7ac2bebed7e1b20b8c5339af0fc99bc2 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Fri, 4 Sep 2026 21:38:18 -0400
Subject: [PATCH 50/66] docker/runner-gpu: LAMMPS KOKKOS/CUDA pod image + sshd
 entrypoint + CI stage (GJOB-088 step 1)

---
 docker/runner-gpu/Dockerfile   | 54 ++++++++++++++++++++++++++++++++++
 docker/runner-gpu/README.md    | 29 ++++++++++++++++++
 docker/runner-gpu/ci-build.yml | 25 ++++++++++++++++
 docker/runner-gpu/start.sh     | 11 +++++++
 4 files changed, 119 insertions(+)
 create mode 100644 docker/runner-gpu/Dockerfile
 create mode 100644 docker/runner-gpu/README.md
 create mode 100644 docker/runner-gpu/ci-build.yml
 create mode 100644 docker/runner-gpu/start.sh

diff --git a/docker/runner-gpu/Dockerfile b/docker/runner-gpu/Dockerfile
new file mode 100644
index 0000000..5f2fd32
--- /dev/null
+++ b/docker/runner-gpu/Dockerfile
@@ -0,0 +1,54 @@
+# MDEngine GPU runner — LAMMPS + KOKKOS/CUDA for the hosted accelerated tier (GJOB-088).
+#
+# Deployment model (MVP): this image IS the rented pod (RunPod / Vast / Lambda). It runs sshd,
+# so mdengine-mcp's P0.5 transport (ssh + rsync, hosts.json) drives it with no new code:
+#   hosts.json entry: { "ssh": "root@", "ssh_options": ["-p", ""], "workdir": "/work",
+#                       "lmp": "/usr/local/bin/lmp", "threads": 1,
+#                       "launch": "{lmp} -in {input} -k on g 1 -sf kk -pk kokkos newton on neigh half -log {log}" }
+# One pod per job, destroyed after fetch: the pod is the sandbox (it holds nothing of ours but
+# this image). Per-job `docker run --network none` hardening (see ../runner) applies only where
+# we control the docker host (Lambda/Vast VM) — not inside a RunPod pod.
+#
+# Build (x86_64 host with nvcc; NO GPU needed to compile — CI or any rented box):
+#   docker build --build-arg KOKKOS_ARCH=ADA89 -t mdengine-runner-gpu:ada89 docker/runner-gpu
+# KOKKOS_ARCH must match the rented GPU (one arch per build):
+#   ADA89 = RTX 4090 / L4 / L40   AMPERE80 = A100   AMPERE86 = RTX 3090 / A10   HOPPER90 = H100
+# Estimate: ~45-60 min on 4 cores (log it in tools/build_estimates.jsonl, feature-class lammps-kokkos-cuda).
+
+# ---------- build stage ----------
+FROM nvidia/cuda:12.4.1-devel-ubuntu22.04 AS build
+ARG LAMMPS_TAG=stable_29Aug2024
+ARG KOKKOS_ARCH=ADA89
+RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
+    ca-certificates git cmake g++ make python3 \
+ && rm -rf /var/lib/apt/lists/*
+RUN git clone --depth 1 --branch ${LAMMPS_TAG} https://github.com/lammps/lammps.git /src
+RUN cmake -S /src/cmake -B /build \
+      -D CMAKE_BUILD_TYPE=Release \
+      -D CMAKE_CXX_COMPILER=/src/lib/kokkos/bin/nvcc_wrapper \
+      -D PKG_KOKKOS=yes -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes \
+      -D Kokkos_ARCH_${KOKKOS_ARCH}=yes \
+      -D BUILD_OMP=yes -D PKG_OPENMP=yes \
+      -D PKG_MANYBODY=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes \
+      -D PKG_REAXFF=yes -D PKG_QEQ=yes -D PKG_RIGID=yes \
+      -D PKG_EXTRA-DUMP=yes -D PKG_MISC=yes -D PKG_EXTRA-FIX=yes \
+ && cmake --build /build -j "$(nproc)" \
+ && cmake --install /build --prefix /opt/lammps
+
+# ---------- runtime stage ----------
+FROM nvidia/cuda:12.4.1-runtime-ubuntu22.04
+RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
+    libgomp1 openssh-server rsync ca-certificates \
+ && rm -rf /var/lib/apt/lists/* \
+ && mkdir -p /run/sshd /work /root/.ssh && chmod 700 /root/.ssh
+COPY --from=build /opt/lammps/bin/lmp /usr/local/bin/lmp
+COPY --from=build /src/potentials /usr/local/share/lammps/potentials
+COPY start.sh /usr/local/bin/start.sh
+RUN chmod +x /usr/local/bin/start.sh
+ENV LAMMPS_POTENTIALS=/usr/local/share/lammps/potentials \
+    OMP_NUM_THREADS=1
+WORKDIR /work
+EXPOSE 22
+# PUBLIC_KEY env (RunPod convention) -> authorized_keys; then sshd in the foreground.
+# Running `lmp` directly (no sshd) also works: docker run --gpus all ... mdengine-runner-gpu lmp -in deck.in -k on g 1 -sf kk
+CMD ["/usr/local/bin/start.sh"]
diff --git a/docker/runner-gpu/README.md b/docker/runner-gpu/README.md
new file mode 100644
index 0000000..5dbaa71
--- /dev/null
+++ b/docker/runner-gpu/README.md
@@ -0,0 +1,29 @@
+# MDEngine GPU runner image (hosted accelerated tier, GJOB-088)
+
+LAMMPS + KOKKOS/CUDA (REAXFF, QEQ, MANYBODY/EAM, MOLECULE, KSPACE, RIGID) with sshd, so a
+rented GPU pod is driven by the existing `mdengine-mcp` remote transport (`submit_lammps host=`,
+`fetch_job`) — the pod is just a `hosts.json` host.
+
+## Per-job flow (MVP, manual → scripted)
+1. Start a pod from this image on the provider (RunPod/Vast/Lambda); pass `PUBLIC_KEY`.
+2. Add it to `~/.mdengine/hosts.json` (`ssh`, `ssh_options: ["-p", port]`, `workdir: /work`,
+   `lmp: /usr/local/bin/lmp`, `launch` template with
+   `-k on g 1 -sf kk -pk kokkos newton on neigh half` — exact entry in the Dockerfile header).
+3. `submit_lammps host=` → `job_status` → `fetch_job`.
+4. Destroy the pod. GPU-seconds used = the metered quantity (step 4 of the build order).
+
+## Build
+Needs an x86_64 host with nvcc (no GPU required to compile). Do NOT build on rakhsh
+(arm64 + QEMU = many hours). Options: GitHub Actions on the public repo → ghcr.io, or a
+$0.50 rented box. Pick `KOKKOS_ARCH` to match the GPU you will rent (header of Dockerfile).
+
+## KOKKOS notes
+- ReaxFF and QEq have `/kk` variants (`pair reaxff/kk`, `fix qeq/reaxff/kk`) — `-sf kk` picks them.
+- EAM (`eam/alloy/kk`) supported. SMTBQ has NO KOKKOS path — CPU-only forever.
+- `OMP_NUM_THREADS=1` in the image: one GPU, one host thread; `-pk kokkos` overrides.
+- `-k on g 1` = 1 GPU. Multi-GPU needs MPI (not in this image on purpose — one pod, one GPU, one job).
+
+## Security model
+Decks are programs (`shell`). On a rented pod the sandbox is the pod: ephemeral, one job,
+holds no credentials (the operator's public key only), destroyed after fetch. Where we control
+the docker host, wrap `lmp` with the `../runner` hardening flags plus `--gpus all`.
diff --git a/docker/runner-gpu/ci-build.yml b/docker/runner-gpu/ci-build.yml
new file mode 100644
index 0000000..4166805
--- /dev/null
+++ b/docker/runner-gpu/ci-build.yml
@@ -0,0 +1,25 @@
+# Stage for .github/workflows/runner-gpu.yml in the PUBLIC repo (forcefieldsilicon/mdengine).
+# Compiles LAMMPS+KOKKOS/CUDA on a plain x86 runner (nvcc needs no GPU) and pushes to ghcr.io.
+# ~60-90 min on the 4-core runner; well under the 360-min cap. Manual trigger only.
+name: runner-gpu
+on:
+  workflow_dispatch:
+    inputs:
+      kokkos_arch:
+        description: 'Kokkos arch (ADA89 | AMPERE80 | AMPERE86 | HOPPER90)'
+        default: ADA89
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    permissions: { contents: read, packages: write }
+    steps:
+      - uses: actions/checkout@v4
+      - uses: docker/setup-buildx-action@v3
+      - uses: docker/login-action@v3
+        with: { registry: ghcr.io, username: ${{ github.actor }}, password: ${{ secrets.GITHUB_TOKEN }} }
+      - uses: docker/build-push-action@v6
+        with:
+          context: docker/runner-gpu
+          push: true
+          build-args: KOKKOS_ARCH=${{ inputs.kokkos_arch }}
+          tags: ghcr.io/forcefieldsilicon/mdengine-runner-gpu:${{ inputs.kokkos_arch }}
diff --git a/docker/runner-gpu/start.sh b/docker/runner-gpu/start.sh
new file mode 100644
index 0000000..f8a5f27
--- /dev/null
+++ b/docker/runner-gpu/start.sh
@@ -0,0 +1,11 @@
+#!/bin/sh
+# Pod entrypoint: install the operator's public key, report the GPU, serve ssh.
+set -eu
+if [ -n "${PUBLIC_KEY:-}" ]; then
+  printf '%s\n' "$PUBLIC_KEY" >> /root/.ssh/authorized_keys
+  chmod 600 /root/.ssh/authorized_keys
+fi
+ssh-keygen -A >/dev/null 2>&1 || true
+nvidia-smi --query-gpu=name,memory.total --format=csv,noheader 2>/dev/null || echo "no GPU visible"
+lmp -h 2>/dev/null | grep -m1 -o "KOKKOS" || echo "WARNING: lmp lacks KOKKOS"
+exec /usr/sbin/sshd -D -e -o PasswordAuthentication=no -o PermitRootLogin=prohibit-password

From ea42cfc612c0a60cbfc3013d6de158a35d04438d Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Fri, 4 Sep 2026 23:57:13 -0400
Subject: [PATCH 51/66] =?UTF-8?q?hosted:=20job=20contract=20v1=20(GJOB-094?=
 =?UTF-8?q?)=20=E2=80=94=20pull=20model,=20presigned=20storage,=20states,?=
 =?UTF-8?q?=20billing?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 hosted/CONTRACT.md | 79 ++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 79 insertions(+)
 create mode 100644 hosted/CONTRACT.md

diff --git a/hosted/CONTRACT.md b/hosted/CONTRACT.md
new file mode 100644
index 0000000..73a02a7
--- /dev/null
+++ b/hosted/CONTRACT.md
@@ -0,0 +1,79 @@
+# MDEngine hosted job contract v1 (GJOB-094; consumed by GJOB-093 runner and GJOB-091 clients)
+
+_Pinned 2026-09-05. Everything below is what the runner image, the endpoint, and the CLI/MCP/app
+client agree on. Change it here first; code follows._
+
+## Principles
+- Same job model as the local runner (`~/.mdengine/jobs//`: `input`, `work/`, `log`, `exitcode`)
+  and the P0.5 remote transport — the hosted tier is a **transport**, not a new product.
+- Pods **pull**. The endpoint never connects to a pod. A pod holds one job, one one-shot token,
+  nothing else of ours. A LAMMPS deck is untrusted code: the endpoint never executes anything.
+- Files are exchanged via **presigned object-storage URLs**; the endpoint's VPS stores metadata only.
+
+## Identifiers
+- Job id: `MDJOB--<6 base32>` (same shape as local jobs; sortable).
+- API key: `mde_` + 32 hex. Sent as `Authorization: Bearer mde_…`. Stored hashed (sha256) at rest.
+- Job token (pod-side): `jt_` + 32 hex, single job, expires when the job reaches a terminal state.
+
+## Client-facing API (base `https://api.forcefieldsilicon.com/v1`)
+| Method | Path | Body / notes | Returns |
+|---|---|---|---|
+| GET  | `/me` | — | `{balance_usd, rate_table, keys_created}` |
+| POST | `/jobs` | JSON `JobSpec` (below) | `201 {id, upload_url, upload_expires}` — client PUTs the deck tarball to `upload_url` then calls start |
+| POST | `/jobs/{id}/start` | — | `202 {id, state:"queued"}` |
+| GET  | `/jobs/{id}` | — | `JobStatus` (below) |
+| GET  | `/jobs/{id}/results` | — | `{download_url, expires, bytes}` (tarball of `work/` + `log` + `exitcode`) |
+| DELETE | `/jobs/{id}` | — | `202` → state `cancelled`; billed to cancel time |
+| GET  | `/jobs?limit=&cursor=` | — | list, newest first |
+
+### JobSpec (client → endpoint)
+```json
+{
+  "input": "in.lmp",                    // relative path inside the tarball; deck must be self-contained
+  "label": "Al slab oxidation",         // optional, free text ≤120 chars
+  "gpu": "any",                         // "any" | "rtx4090" | "a100" — rate differs; "any" = cheapest available
+  "wall_limit_s": 14400,                // hard cap, ≤ 86400; job fails at cap, billed to cap
+  "estimate_s": 3600,                   // client's guess; used only for the balance pre-check (≥15 min at rate)
+  "launch": "default"                   // "default" = "{lmp} -in {input} -k on g 1 -sf kk -pk kokkos newton on neigh half -log log.lammps"
+}
+```
+Tarball limits: ≤ 2 GB (matches the MCP 2 GB guard); paths must be relative, no `..`, no symlinks.
+
+### JobStatus (endpoint → client)
+```json
+{
+  "id": "MDJOB-20260905-K3F9QZ", "state": "running",
+  "states": "created|uploaded|queued|launching|running|uploading|done|failed|cancelled",
+  "created": "…Z", "started": "…Z", "finished": null,
+  "gpu": "rtx4090", "rate_usd_per_h": 2.0, "billed_s": 812, "cost_usd": 0.45,
+  "thermo_tail": ["Step Temp PotEng …", "  1200  300.1  -20413.7 …"],   // last ≤ 20 lines, from heartbeat
+  "exitcode": null, "error": null,                                        // error: "wall_limit" | "pod_lost" | "lammps_error" | "cancelled"
+  "attempt": 1                                                            // 2 after one automatic relaunch on pod loss
+}
+```
+
+## Pod-facing API (runner → endpoint; auth = job token as `Authorization: Bearer jt_…`)
+| Method | Path | Notes |
+|---|---|---|
+| GET  | `/internal/jobs/{id}` | `{input_url (presigned GET), launch, wall_limit_s, results_put_url (presigned PUT)}` |
+| POST | `/internal/jobs/{id}/heartbeat` | every 30 s: `{thermo_tail:[…], elapsed_s}`; 3 missed → `pod_lost` |
+| POST | `/internal/jobs/{id}/done` | `{exitcode, elapsed_s, results_bytes}` → endpoint verifies the object exists, sets done/failed, **invalidates token**, terminates pod |
+
+Runner sequence: boot → GET job → download + untar to `/work` → `timeout wall_limit lmp …` (heartbeat
+thread) → tar `work/ log.lammps exitcode` → PUT results → POST done → exit 0. Any failure → POST done
+with nonzero exitcode and `error`. Pod never needs inbound network, ssh, or a public IP.
+
+## Billing (GJOB-095)
+`billed_s` runs from `running` to terminal state. Launch/pull overhead not billed. Rate by `gpu`
+from the endpoint's rate table (re-derived after the A100 test, GJOB-092). Refund on `pod_lost` past
+the retry, or any endpoint-side failure. Submit refused if `balance < rate × max(estimate_s, 900)`.
+
+## State machine
+created → uploaded (client PUT ok) → queued (start) → launching (pod requested; DC fallback list) →
+running (first heartbeat) → uploading (done received) → done | failed | cancelled.
+Timeouts: launching > 10 min → next DC/GPU in fallback → after list exhausted `failed:no_capacity`
+(not billed). running with 3 missed heartbeats → relaunch once (attempt 2) → then `failed:pod_lost`.
+
+## Local mock
+`hosted/mock/` (to build): same routes, sqlite, files on local disk with `file://`-style URLs, so
+runner (docker) and clients develop offline before the VPS exists.

From 6ff65a9b21c8e533f4daac8d1971da72f55d43ce Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Fri, 4 Sep 2026 23:57:47 -0400
Subject: [PATCH 52/66] runner-gpu: pull-runner (runner.sh) per CONTRACT v1;
 image runs it when MDE_JOB_ID is set, sshd dev mode otherwise

---
 docker/runner-gpu/Dockerfile      |  7 +++--
 docker/runner-gpu/build-on-pod.sh | 28 ++++++++++++++++++
 docker/runner-gpu/runner.sh       | 49 +++++++++++++++++++++++++++++++
 docker/runner-gpu/start.sh        |  1 +
 4 files changed, 82 insertions(+), 3 deletions(-)
 create mode 100755 docker/runner-gpu/build-on-pod.sh
 create mode 100755 docker/runner-gpu/runner.sh

diff --git a/docker/runner-gpu/Dockerfile b/docker/runner-gpu/Dockerfile
index 5f2fd32..a84d962 100644
--- a/docker/runner-gpu/Dockerfile
+++ b/docker/runner-gpu/Dockerfile
@@ -38,17 +38,18 @@ RUN cmake -S /src/cmake -B /build \
 # ---------- runtime stage ----------
 FROM nvidia/cuda:12.4.1-runtime-ubuntu22.04
 RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
-    libgomp1 openssh-server rsync ca-certificates \
+    libgomp1 openssh-server rsync ca-certificates curl python3 \
  && rm -rf /var/lib/apt/lists/* \
  && mkdir -p /run/sshd /work /root/.ssh && chmod 700 /root/.ssh
 COPY --from=build /opt/lammps/bin/lmp /usr/local/bin/lmp
 COPY --from=build /src/potentials /usr/local/share/lammps/potentials
-COPY start.sh /usr/local/bin/start.sh
-RUN chmod +x /usr/local/bin/start.sh
+COPY start.sh runner.sh /usr/local/bin/
+RUN chmod +x /usr/local/bin/start.sh /usr/local/bin/runner.sh
 ENV LAMMPS_POTENTIALS=/usr/local/share/lammps/potentials \
     OMP_NUM_THREADS=1
 WORKDIR /work
 EXPOSE 22
+# Two modes: (a) MDE_JOB_ID set -> pull-runner (production, hosted/CONTRACT.md); (b) otherwise dev mode:
 # PUBLIC_KEY env (RunPod convention) -> authorized_keys; then sshd in the foreground.
 # Running `lmp` directly (no sshd) also works: docker run --gpus all ... mdengine-runner-gpu lmp -in deck.in -k on g 1 -sf kk
 CMD ["/usr/local/bin/start.sh"]
diff --git a/docker/runner-gpu/build-on-pod.sh b/docker/runner-gpu/build-on-pod.sh
new file mode 100755
index 0000000..6da89ee
--- /dev/null
+++ b/docker/runner-gpu/build-on-pod.sh
@@ -0,0 +1,28 @@
+#!/bin/bash
+# Build LAMMPS+KOKKOS/CUDA directly on a RunPod pod (same recipe as the Dockerfile; used when
+# we build on the rented box instead of in CI). Run as root on a runpod/pytorch *-devel image.
+#   KOKKOS_ARCH=ADA89 bash build-on-pod.sh   -> /opt/lammps, tarball /workspace/lammps-kokkos-.tar.gz
+set -euo pipefail
+LAMMPS_TAG=${LAMMPS_TAG:-stable_29Aug2024}
+KOKKOS_ARCH=${KOKKOS_ARCH:-ADA89}
+export DEBIAN_FRONTEND=noninteractive
+export PATH=/usr/local/cuda/bin:$PATH   # ssh shells on runpod images lack the CUDA PATH
+JOBS=${JOBS:-16}                       # nproc reports the HOST cores (64); the pod gets ~12
+apt-get update -qq && apt-get install -y -qq --no-install-recommends git cmake g++ make python3 rsync > /dev/null
+[ -d /src ] || git clone --depth 1 --branch "$LAMMPS_TAG" https://github.com/lammps/lammps.git /src
+cmake -S /src/cmake -B /build \
+  -D CMAKE_BUILD_TYPE=Release \
+  -D CMAKE_CXX_COMPILER=/src/lib/kokkos/bin/nvcc_wrapper \
+  -D PKG_KOKKOS=yes -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes \
+  -D Kokkos_ARCH_${KOKKOS_ARCH}=yes \
+  -D BUILD_OMP=yes -D PKG_OPENMP=yes \
+  -D PKG_MANYBODY=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes \
+  -D PKG_REAXFF=yes -D PKG_QEQ=yes -D PKG_RIGID=yes \
+  -D PKG_EXTRA-DUMP=yes -D PKG_MISC=yes -D PKG_EXTRA-FIX=yes
+cmake --build /build -j "$JOBS"
+cmake --install /build --prefix /opt/lammps
+mkdir -p /opt/lammps/share/lammps && cp -r /src/potentials /opt/lammps/share/lammps/
+/opt/lammps/bin/lmp -h | grep -E "KOKKOS|REAXFF|MANYBODY|OPENMP" | head
+tar -C /opt -czf /workspace/lammps-kokkos-${KOKKOS_ARCH}.tar.gz lammps
+ls -la /workspace/lammps-kokkos-${KOKKOS_ARCH}.tar.gz
+echo BUILD-OK
diff --git a/docker/runner-gpu/runner.sh b/docker/runner-gpu/runner.sh
new file mode 100755
index 0000000..ab29438
--- /dev/null
+++ b/docker/runner-gpu/runner.sh
@@ -0,0 +1,49 @@
+#!/bin/bash
+# MDEngine pull-runner (GJOB-093). Implements the pod side of hosted/CONTRACT.md v1.
+# Env (set by the launcher on pod creation): MDE_ENDPOINT, MDE_JOB_ID, MDE_JOB_TOKEN.
+# Sequence: GET job → download+untar input → run lmp under `timeout` with a heartbeat → tar results
+# → PUT to presigned URL → POST done → exit. Never needs inbound network, ssh, or a public IP.
+set -uo pipefail
+: "${MDE_ENDPOINT:?}" "${MDE_JOB_ID:?}" "${MDE_JOB_TOKEN:?}"
+LMP=${LMP:-/usr/local/bin/lmp}
+export PATH=/usr/local/cuda/bin:$PATH
+API="$MDE_ENDPOINT/internal/jobs/$MDE_JOB_ID"
+AUTH="Authorization: Bearer $MDE_JOB_TOKEN"
+WORK=/work; mkdir -p "$WORK"; cd "$WORK"
+T0=$(date +%s)
+elapsed() { echo $(( $(date +%s) - T0 )); }
+finish() { # exitcode error
+  local rc=$1 err=${2:-null}
+  [ "$err" != null ] && err="\"$err\""
+  local bytes=0; [ -f /results.tar.gz ] && bytes=$(stat -c %s /results.tar.gz)
+  curl -sS -m 30 -X POST -H "$AUTH" -H 'Content-Type: application/json' \
+    -d "{\"exitcode\":$rc,\"elapsed_s\":$(elapsed),\"results_bytes\":$bytes,\"error\":$err}" "$API/done" >/dev/null || true
+  exit "$rc"
+}
+# 1. job spec
+SPEC=$(curl -sS -m 30 -H "$AUTH" "$API") || finish 70 fetch_spec
+jq_() { printf '%s' "$SPEC" | python3 -c "import sys,json; d=json.load(sys.stdin); v=d$1; print(v if v is not None else '')"; }
+INPUT_URL=$(jq_ "['input_url']"); PUT_URL=$(jq_ "['results_put_url']")
+INPUT=$(jq_ "['input']"); WALL=$(jq_ "['wall_limit_s']"); LAUNCH=$(jq_ "['launch']")
+[ -n "$INPUT_URL" ] && [ -n "$PUT_URL" ] && [ -n "$INPUT" ] || finish 70 bad_spec
+# 2. input
+curl -sS -m 600 -o /input.tar.gz "$INPUT_URL" || finish 71 fetch_input
+tar -tzf /input.tar.gz | grep -Eq '(^|/)\.\.(/|$)|^/' && finish 72 unsafe_tarball
+tar -xzf /input.tar.gz -C "$WORK" || finish 72 untar
+[ -f "$WORK/$INPUT" ] || finish 72 input_missing
+# 3. run with heartbeat (last 20 thermo-ish lines of the log)
+[ -z "$LAUNCH" ] || [ "$LAUNCH" = default ] && LAUNCH='{lmp} -in {input} -k on g 1 -sf kk -pk kokkos newton on neigh half -log log.lammps'
+CMD=${LAUNCH//\{lmp\}/$LMP}; CMD=${CMD//\{input\}/$INPUT}
+( while sleep 30; do
+    tail=$(tail -n 20 "$WORK/log.lammps" 2>/dev/null | python3 -c 'import sys,json; print(json.dumps(sys.stdin.read().splitlines()))')
+    curl -sS -m 10 -X POST -H "$AUTH" -H 'Content-Type: application/json' \
+      -d "{\"thermo_tail\":${tail:-[]},\"elapsed_s\":$(elapsed)}" "$API/heartbeat" >/dev/null || true
+  done ) & HB=$!
+timeout --signal=TERM --kill-after=30 "${WALL:-86400}" bash -c "$CMD" > "$WORK/stdout.txt" 2>&1; RC=$?
+kill $HB 2>/dev/null
+echo "$RC" > "$WORK/exitcode"
+ERR=null; [ $RC -eq 124 ] && ERR=wall_limit; { [ $RC -ne 0 ] && [ $RC -ne 124 ]; } && ERR=lammps_error
+# 4. results (never ship the input tarball back; cap handled by the endpoint's presigned size limit)
+tar -czf /results.tar.gz -C "$WORK" . || finish 73 pack
+curl -sS -m 1800 -X PUT -H 'Content-Type: application/gzip' --upload-file /results.tar.gz "$PUT_URL" >/dev/null || finish 74 upload
+finish "$RC" "$ERR"
diff --git a/docker/runner-gpu/start.sh b/docker/runner-gpu/start.sh
index f8a5f27..237bd55 100644
--- a/docker/runner-gpu/start.sh
+++ b/docker/runner-gpu/start.sh
@@ -1,6 +1,7 @@
 #!/bin/sh
 # Pod entrypoint: install the operator's public key, report the GPU, serve ssh.
 set -eu
+if [ -n "${MDE_JOB_ID:-}" ]; then exec /usr/local/bin/runner.sh; fi   # production: pull one job, exit
 if [ -n "${PUBLIC_KEY:-}" ]; then
   printf '%s\n' "$PUBLIC_KEY" >> /root/.ssh/authorized_keys
   chmod 600 /root/.ssh/authorized_keys

From c5f80b726583f671a79dab5ee13b23c22161011c Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sat, 5 Sep 2026 00:00:05 -0400
Subject: [PATCH 53/66] =?UTF-8?q?hosted:=20stdlib=20mock=20endpoint=20+=20?=
 =?UTF-8?q?README;=20runner=20immediate=20heartbeat.=20Offline=20e2e=20ver?=
 =?UTF-8?q?ified=20(submit=E2=86=92pull=E2=86=92run=E2=86=92upload?=
 =?UTF-8?q?=E2=86=92done=E2=86=92results=E2=86=92debit)?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 docker/runner-gpu/runner.sh                   |  30 ++--
 hosted/README.md                              |  15 ++
 .../__pycache__/mock_endpoint.cpython-314.pyc | Bin 0 -> 22368 bytes
 hosted/mock/mock_endpoint.py                  | 159 ++++++++++++++++++
 4 files changed, 190 insertions(+), 14 deletions(-)
 create mode 100644 hosted/README.md
 create mode 100644 hosted/mock/__pycache__/mock_endpoint.cpython-314.pyc
 create mode 100644 hosted/mock/mock_endpoint.py

diff --git a/docker/runner-gpu/runner.sh b/docker/runner-gpu/runner.sh
index ab29438..c9d1b91 100755
--- a/docker/runner-gpu/runner.sh
+++ b/docker/runner-gpu/runner.sh
@@ -9,13 +9,15 @@ LMP=${LMP:-/usr/local/bin/lmp}
 export PATH=/usr/local/cuda/bin:$PATH
 API="$MDE_ENDPOINT/internal/jobs/$MDE_JOB_ID"
 AUTH="Authorization: Bearer $MDE_JOB_TOKEN"
-WORK=/work; mkdir -p "$WORK"; cd "$WORK"
+WORK=${MDE_WORK:-/work}; mkdir -p "$WORK"; cd "$WORK"          # MDE_WORK: dev override (mac test)
+RES=${MDE_WORK:+$WORK/../results.tar.gz}; RES=${RES:-/results.tar.gz}; IN=${MDE_WORK:+$WORK/../input.tar.gz}; IN=${IN:-/input.tar.gz}
+if command -v timeout >/dev/null; then TMO=timeout; elif command -v gtimeout >/dev/null; then TMO=gtimeout; else TMO=""; echo "WARN: no timeout(1); wall limit unenforced (dev only)" >&2; fi
 T0=$(date +%s)
 elapsed() { echo $(( $(date +%s) - T0 )); }
 finish() { # exitcode error
   local rc=$1 err=${2:-null}
   [ "$err" != null ] && err="\"$err\""
-  local bytes=0; [ -f /results.tar.gz ] && bytes=$(stat -c %s /results.tar.gz)
+  local bytes=0; [ -f "$RES" ] && bytes=$(wc -c < "$RES" | tr -d " ")
   curl -sS -m 30 -X POST -H "$AUTH" -H 'Content-Type: application/json' \
     -d "{\"exitcode\":$rc,\"elapsed_s\":$(elapsed),\"results_bytes\":$bytes,\"error\":$err}" "$API/done" >/dev/null || true
   exit "$rc"
@@ -27,23 +29,23 @@ INPUT_URL=$(jq_ "['input_url']"); PUT_URL=$(jq_ "['results_put_url']")
 INPUT=$(jq_ "['input']"); WALL=$(jq_ "['wall_limit_s']"); LAUNCH=$(jq_ "['launch']")
 [ -n "$INPUT_URL" ] && [ -n "$PUT_URL" ] && [ -n "$INPUT" ] || finish 70 bad_spec
 # 2. input
-curl -sS -m 600 -o /input.tar.gz "$INPUT_URL" || finish 71 fetch_input
-tar -tzf /input.tar.gz | grep -Eq '(^|/)\.\.(/|$)|^/' && finish 72 unsafe_tarball
-tar -xzf /input.tar.gz -C "$WORK" || finish 72 untar
+curl -sS -m 600 -o "$IN" "$INPUT_URL" || finish 71 fetch_input
+tar -tzf "$IN" | grep -Eq '(^|/)\.\.(/|$)|^/' && finish 72 unsafe_tarball
+tar -xzf "$IN" -C "$WORK" || finish 72 untar
 [ -f "$WORK/$INPUT" ] || finish 72 input_missing
 # 3. run with heartbeat (last 20 thermo-ish lines of the log)
 [ -z "$LAUNCH" ] || [ "$LAUNCH" = default ] && LAUNCH='{lmp} -in {input} -k on g 1 -sf kk -pk kokkos newton on neigh half -log log.lammps'
 CMD=${LAUNCH//\{lmp\}/$LMP}; CMD=${CMD//\{input\}/$INPUT}
-( while sleep 30; do
-    tail=$(tail -n 20 "$WORK/log.lammps" 2>/dev/null | python3 -c 'import sys,json; print(json.dumps(sys.stdin.read().splitlines()))')
-    curl -sS -m 10 -X POST -H "$AUTH" -H 'Content-Type: application/json' \
-      -d "{\"thermo_tail\":${tail:-[]},\"elapsed_s\":$(elapsed)}" "$API/heartbeat" >/dev/null || true
-  done ) & HB=$!
-timeout --signal=TERM --kill-after=30 "${WALL:-86400}" bash -c "$CMD" > "$WORK/stdout.txt" 2>&1; RC=$?
-kill $HB 2>/dev/null
+hb() { local tail; tail=$(tail -n 20 "$WORK/log.lammps" 2>/dev/null | python3 -c 'import sys,json; print(json.dumps(sys.stdin.read().splitlines()))')
+  curl -sS -m 10 -X POST -H "$AUTH" -H 'Content-Type: application/json' -d "{\"thermo_tail\":${tail:-[]},\"elapsed_s\":$(elapsed)}" "$API/heartbeat" >/dev/null || true; }
+hb   # immediate: state -> running before the first 30 s tick
+( while sleep 30; do hb; done ) & HB=$!
+
+${TMO:+$TMO --signal=TERM --kill-after=30 "${WALL:-86400}"} bash -c "$CMD" > "$WORK/stdout.txt" 2>&1; RC=$?
+kill $HB 2>/dev/null; wait $HB 2>/dev/null
 echo "$RC" > "$WORK/exitcode"
 ERR=null; [ $RC -eq 124 ] && ERR=wall_limit; { [ $RC -ne 0 ] && [ $RC -ne 124 ]; } && ERR=lammps_error
 # 4. results (never ship the input tarball back; cap handled by the endpoint's presigned size limit)
-tar -czf /results.tar.gz -C "$WORK" . || finish 73 pack
-curl -sS -m 1800 -X PUT -H 'Content-Type: application/gzip' --upload-file /results.tar.gz "$PUT_URL" >/dev/null || finish 74 upload
+tar -czf "$RES" -C "$WORK" . || finish 73 pack
+curl -sS -m 1800 -X PUT -H 'Content-Type: application/gzip' --upload-file "$RES" "$PUT_URL" >/dev/null || finish 74 upload
 finish "$RC" "$ERR"
diff --git a/hosted/README.md b/hosted/README.md
new file mode 100644
index 0000000..4308634
--- /dev/null
+++ b/hosted/README.md
@@ -0,0 +1,15 @@
+# MDEngine hosted tier (GJOB-088)
+
+- `CONTRACT.md` — job contract v1: the one spec the runner, endpoint, and CLI/MCP/app clients share.
+- `mock/mock_endpoint.py` — stdlib local mock of the endpoint (sqlite + local blob store). Dev only.
+- Runner (pod side): `../docker/runner-gpu/runner.sh`, baked into the runner-gpu image; runs when
+  `MDE_JOB_ID` is set, otherwise the image is an sshd dev box.
+
+## Offline end-to-end (verified 2026-09-05 on rakhsh, CPU lmp standing in for the pod)
+```
+python3 hosted/mock/mock_endpoint.py --port 8787 --data /tmp/mde-mock &      # key mde_test, $20
+# client: POST /v1/jobs -> PUT deck tarball to upload_url -> POST /v1/jobs/{id}/start
+# pod:    set -a; . /tmp/mde-mock/launch.env; MDE_WORK=/tmp/pod/work LMP=/opt/homebrew/bin/lmp_serial docker/runner-gpu/runner.sh
+# client: GET /v1/jobs/{id} -> done; GET /v1/jobs/{id}/results -> download_url
+```
+Production endpoint (VPS + object storage + RunPod launcher) = GJOB-094; not in this repo yet.
diff --git a/hosted/mock/__pycache__/mock_endpoint.cpython-314.pyc b/hosted/mock/__pycache__/mock_endpoint.cpython-314.pyc
new file mode 100644
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HcmV?d00001

diff --git a/hosted/mock/mock_endpoint.py b/hosted/mock/mock_endpoint.py
new file mode 100644
index 0000000..73488aa
--- /dev/null
+++ b/hosted/mock/mock_endpoint.py
@@ -0,0 +1,159 @@
+#!/usr/bin/env python3
+"""Local mock of the MDEngine hosted endpoint (hosted/CONTRACT.md v1). Stdlib only.
+
+Purpose: let the pull-runner (docker/runner-gpu/runner.sh) and the clients (CLI/MCP/app) be
+developed and tested offline. Same routes and JSON as the real endpoint; storage = sqlite + a local
+blob dir served at /blob/ (GET/PUT) standing in for presigned object-storage URLs. NOT the
+production server: no TLS, no key hashing, no pod launcher (a "launch" here just marks the job
+queued and prints the env a pod would get).
+
+  python3 mock_endpoint.py --port 8787 --data /tmp/mde-mock
+  curl -H 'Authorization: Bearer mde_test' localhost:8787/v1/me
+"""
+import argparse, json, os, secrets, sqlite3, time, uuid
+from http.server import BaseHTTPRequestHandler, ThreadingHTTPServer
+from urllib.parse import urlparse
+
+RATES = {"any": 2.0, "rtx4090": 2.0, "a100": 4.0}   # $/GPU-h placeholder until GJOB-092
+STATES = "created uploaded queued launching running uploading done failed cancelled".split()
+
+def now(): return time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime())
+def job_id(): return "MDJOB-%s-%s" % (time.strftime("%Y%m%d", time.gmtime()), secrets.token_hex(3).upper())
+
+class DB:
+    def __init__(self, path):
+        self.c = sqlite3.connect(path, check_same_thread=False); self.c.row_factory = sqlite3.Row
+        self.c.executescript("""
+        create table if not exists keys(key text primary key, balance_usd real, created text);
+        create table if not exists jobs(id text primary key, key text, token text, spec text, state text,
+          created text, started text, finished text, gpu text, rate real, billed_s int default 0,
+          thermo text default '[]', exitcode int, error text, attempt int default 1, last_hb real);
+        """)
+        if not self.c.execute("select 1 from keys where key='mde_test'").fetchone():
+            self.c.execute("insert into keys values('mde_test', 20.0, ?)", (now(),)); self.c.commit()
+    def key(self, k): return self.c.execute("select * from keys where key=?", (k,)).fetchone()
+    def job(self, jid): return self.c.execute("select * from jobs where id=?", (jid,)).fetchone()
+    def set(self, jid, **kw):
+        cols = ", ".join(f"{k}=?" for k in kw); self.c.execute(f"update jobs set {cols} where id=?", (*kw.values(), jid)); self.c.commit()
+
+def status(j):
+    spec = json.loads(j["spec"])
+    billed = j["billed_s"]
+    if j["state"] == "running" and j["started"]:
+        billed = int(time.time() - time.mktime(time.strptime(j["started"], "%Y-%m-%dT%H:%M:%SZ")) + time.timezone)
+    return {"id": j["id"], "state": j["state"], "states": "|".join(STATES), "created": j["created"],
+            "started": j["started"], "finished": j["finished"], "gpu": j["gpu"], "rate_usd_per_h": j["rate"],
+            "billed_s": billed, "cost_usd": round(billed * j["rate"] / 3600, 4), "thermo_tail": json.loads(j["thermo"]),
+            "exitcode": j["exitcode"], "error": j["error"], "attempt": j["attempt"], "label": spec.get("label")}
+
+class H(BaseHTTPRequestHandler):
+    db: DB; data: str; base: str
+    def log_message(self, *a): pass
+    def send(self, code, obj=None, raw=None, ctype="application/json"):
+        body = raw if raw is not None else (json.dumps(obj).encode() if obj is not None else b"")
+        self.send_response(code); self.send_header("Content-Type", ctype); self.send_header("Content-Length", str(len(body)))
+        self.end_headers(); self.wfile.write(body)
+    def body(self):
+        n = int(self.headers.get("Content-Length") or 0); return self.rfile.read(n) if n else b""
+    def bearer(self):
+        a = self.headers.get("Authorization", ""); return a[7:] if a.startswith("Bearer ") else None
+    def blob(self, name): return os.path.join(self.data, "blobs", name)
+
+    def do_GET(self):
+        p = urlparse(self.path).path.rstrip("/"); parts = p.split("/")
+        if parts[1] == "blob":
+            f = self.blob(parts[2])
+            if not os.path.exists(f): return self.send(404, {"error": "no blob"})
+            with open(f, "rb") as fh: return self.send(200, raw=fh.read(), ctype="application/gzip")
+        if parts[1] == "internal":                                   # pod side
+            j = self.db.job(parts[3]) if len(parts) > 3 else None
+            if not j or self.bearer() != j["token"]: return self.send(401, {"error": "bad token"})
+            spec = json.loads(j["spec"])
+            return self.send(200, {"input_url": f"{self.base}/blob/{j['id']}.in.tar.gz", "input": spec["input"],
+                                   "launch": spec.get("launch", "default"), "wall_limit_s": spec.get("wall_limit_s", 86400),
+                                   "results_put_url": f"{self.base}/blob/{j['id']}.out.tar.gz"})
+        k = self.db.key(self.bearer() or "")
+        if not k: return self.send(401, {"error": "bad api key"})
+        if p == "/v1/me": return self.send(200, {"balance_usd": k["balance_usd"], "rate_table": RATES, "keys_created": k["created"]})
+        if p == "/v1/jobs":
+            rows = self.db.c.execute("select * from jobs where key=? order by created desc limit 50", (k["key"],)).fetchall()
+            return self.send(200, {"jobs": [status(j) for j in rows]})
+        if len(parts) >= 4 and parts[2] == "jobs":
+            j = self.db.job(parts[3])
+            if not j or j["key"] != k["key"]: return self.send(404, {"error": "no job"})
+            if len(parts) == 4: return self.send(200, status(j))
+            if parts[4] == "results":
+                if j["state"] not in ("done", "failed"): return self.send(409, {"error": "not finished"})
+                f = self.blob(f"{j['id']}.out.tar.gz"); sz = os.path.getsize(f) if os.path.exists(f) else 0
+                return self.send(200, {"download_url": f"{self.base}/blob/{j['id']}.out.tar.gz", "expires": None, "bytes": sz})
+        self.send(404, {"error": "no route"})
+
+    def do_PUT(self):
+        parts = urlparse(self.path).path.split("/")
+        if parts[1] != "blob": return self.send(404, {"error": "no route"})
+        os.makedirs(os.path.dirname(self.blob("x")), exist_ok=True)
+        with open(self.blob(parts[2]), "wb") as fh: fh.write(self.body())
+        jid = parts[2].split(".")[0]
+        if parts[2].endswith(".in.tar.gz") and self.db.job(jid) and self.db.job(jid)["state"] == "created": self.db.set(jid, state="uploaded")
+        self.send(200, {"ok": True})
+
+    def do_POST(self):
+        p = urlparse(self.path).path.rstrip("/"); parts = p.split("/")
+        if parts[1] == "internal":                                   # pod side: heartbeat / done
+            j = self.db.job(parts[3])
+            if not j or self.bearer() != j["token"]: return self.send(401, {"error": "bad token"})
+            b = json.loads(self.body() or b"{}")
+            if parts[4] == "heartbeat":
+                kw = {"thermo": json.dumps(b.get("thermo_tail", [])[-20:]), "last_hb": time.time()}
+                if j["state"] in ("queued", "launching"): kw.update(state="running", started=now())
+                self.db.set(j["id"], **kw); return self.send(200, {"ok": True})
+            if parts[4] == "done":
+                rc = int(b.get("exitcode", 1)); err = b.get("error")
+                started = j["started"] or now(); billed = int(b.get("elapsed_s", 0))
+                have = os.path.exists(self.blob(f"{j['id']}.out.tar.gz"))
+                state = "done" if rc == 0 and have else "failed"
+                if not have and not err: err = "no_results"
+                self.db.set(j["id"], state=state, finished=now(), started=started, exitcode=rc, error=err, billed_s=billed, token=secrets.token_hex(4))  # token invalidated
+                cost = billed * j["rate"] / 3600
+                if err not in ("pod_lost",): self.db.c.execute("update keys set balance_usd=balance_usd-? where key=?", (cost, j["key"])); self.db.c.commit()
+                print(f"[mock] {j['id']} -> {state} rc={rc} err={err} billed={billed}s cost=${cost:.4f}", flush=True)
+                return self.send(200, {"ok": True, "state": state})
+        k = self.db.key(self.bearer() or "")
+        if not k: return self.send(401, {"error": "bad api key"})
+        if p == "/v1/jobs":
+            spec = json.loads(self.body() or b"{}")
+            if "input" not in spec: return self.send(400, {"error": "input required"})
+            gpu = spec.get("gpu", "any"); rate = RATES.get(gpu)
+            if rate is None: return self.send(400, {"error": "unknown gpu"})
+            if k["balance_usd"] < rate * max(int(spec.get("estimate_s", 0)), 900) / 3600: return self.send(402, {"error": "insufficient balance"})
+            jid = job_id(); tok = "jt_" + secrets.token_hex(16)
+            self.db.c.execute("insert into jobs(id,key,token,spec,state,created,gpu,rate) values(?,?,?,?,?,?,?,?)",
+                              (jid, k["key"], tok, json.dumps(spec), "created", now(), gpu, rate)); self.db.c.commit()
+            return self.send(201, {"id": jid, "upload_url": f"{self.base}/blob/{jid}.in.tar.gz", "upload_expires": None})
+        if len(parts) == 5 and parts[2] == "jobs" and parts[4] == "start":
+            j = self.db.job(parts[3])
+            if not j or j["key"] != k["key"]: return self.send(404, {"error": "no job"})
+            if j["state"] != "uploaded": return self.send(409, {"error": f"state is {j['state']}"})
+            self.db.set(j["id"], state="queued")
+            # The real endpoint launches a pod here. The mock prints what the launcher would inject.
+            print(f"[mock] LAUNCH {j['id']}: MDE_ENDPOINT={self.base} MDE_JOB_ID={j['id']} MDE_JOB_TOKEN={j['token']}", flush=True)
+            with open(os.path.join(self.data, "launch.env"), "w") as fh:
+                fh.write(f"MDE_ENDPOINT={self.base}\nMDE_JOB_ID={j['id']}\nMDE_JOB_TOKEN={j['token']}\n")
+            return self.send(202, {"id": j["id"], "state": "queued"})
+        self.send(404, {"error": "no route"})
+
+    def do_DELETE(self):
+        parts = urlparse(self.path).path.rstrip("/").split("/")
+        k = self.db.key(self.bearer() or "")
+        if not k or len(parts) != 4: return self.send(401, {"error": "bad api key"})
+        j = self.db.job(parts[3])
+        if not j or j["key"] != k["key"]: return self.send(404, {"error": "no job"})
+        if j["state"] in ("done", "failed", "cancelled"): return self.send(409, {"error": "terminal"})
+        self.db.set(j["id"], state="cancelled", finished=now(), error="cancelled"); self.send(202, {"id": j["id"], "state": "cancelled"})
+
+if __name__ == "__main__":
+    ap = argparse.ArgumentParser(); ap.add_argument("--port", type=int, default=8787); ap.add_argument("--data", default="/tmp/mde-mock")
+    a = ap.parse_args(); os.makedirs(os.path.join(a.data, "blobs"), exist_ok=True)
+    H.db = DB(os.path.join(a.data, "mock.sqlite")); H.data = a.data; H.base = f"http://127.0.0.1:{a.port}"
+    print(f"[mock] listening on {H.base}  data={a.data}  test key: mde_test ($20)", flush=True)
+    ThreadingHTTPServer(("127.0.0.1", a.port), H).serve_forever()

From c7b26344232e9ee5ac4b75f262ed66fe5853c70a Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sat, 5 Sep 2026 11:44:35 -0400
Subject: [PATCH 54/66] hosted clients (GJOB-091): HostedClient in LAMMPSCore;
 CLI run --gpu/login/account/jobs/job; MCP host=cloud across all job tools;
 App Run Accelerated + Accelerated Runs window + Settings tab; results
 auto-open. Verified vs mock from all three surfaces; 20 tests

Co-Authored-By: Claude Code 
---
 CLAUDE.md                              |   6 +-
 Sources/LAMMPSCore/HostedClient.swift  | 362 +++++++++++++++++++++++++
 Sources/MDEngine/HostedJobsView.swift  | 306 +++++++++++++++++++++
 Sources/MDEngine/MDEngineApp.swift     |  42 ++-
 Sources/MDEngine/SettingsView.swift    |   9 +-
 Sources/MDEngineCLI/main.swift         | 107 ++++++++
 Sources/MDEngineMCP/main.swift         |  47 +++-
 Tests/AppTests/HostedClientTests.swift |  53 ++++
 hosted/README.md                       |  11 +
 9 files changed, 936 insertions(+), 7 deletions(-)
 create mode 100644 Sources/LAMMPSCore/HostedClient.swift
 create mode 100644 Sources/MDEngine/HostedJobsView.swift
 create mode 100644 Tests/AppTests/HostedClientTests.swift

diff --git a/CLAUDE.md b/CLAUDE.md
index 9b22674..a6e12c4 100644
--- a/CLAUDE.md
+++ b/CLAUDE.md
@@ -6,7 +6,7 @@ macOS MD workbench: `MDEngine` (SwiftUI+Metal viewer), `mdengine-cli`,
 (Gitinama Inc.).
 
 ## Commands
-- Build: `swift build` · Tests: `swift test` (16 cases, keep green)
+- Build: `swift build` · Tests: `swift test` (20 cases, keep green)
 - Release: `swift build -c release` — **ALWAYS run after changes**:
   `/opt/homebrew/bin/mdengine` and `mdengine-mcp` are symlinks into
   `.build/release/`; a debug-only build leaves every other session running
@@ -19,6 +19,10 @@ macOS MD workbench: `MDEngine` (SwiftUI+Metal viewer), `mdengine-cli`,
   `~/.mdengine/hosts.json`; test bed = `localhost-test` host over ssh to this Mac
   (own key in ~/.ssh/authorized_keys). `lmp` must be an absolute path — no login
   PATH over ssh. Release packaging: `make_tools.sh` (CLI+MCP tarball).
+- Hosted GPU tier (`Sources/LAMMPSCore/HostedClient.swift`, `hosted/CONTRACT.md`): dev
+  loop = `python3 hosted/mock/mock_endpoint.py --port 8788 --data 
    ` +
+  `MDENGINE_HOSTED_URL=http://127.0.0.1:8788/v1 MDENGINE_HOSTED_LAUNCH="{lmp} -in {input} -log log.lammps"`,
+  pod stand-in = `docker/runner-gpu/runner.sh` with `MDE_WORK`/`LMP` (see hosted/README.md).
 
 ## Gotchas that already bit
 - SPM does NOT prune deleted resources from an existing
diff --git a/Sources/LAMMPSCore/HostedClient.swift b/Sources/LAMMPSCore/HostedClient.swift
new file mode 100644
index 0000000..318a437
--- /dev/null
+++ b/Sources/LAMMPSCore/HostedClient.swift
@@ -0,0 +1,362 @@
+import Foundation
+
+// Hosted accelerated runs — the client side of hosted/CONTRACT.md (GJOB-091).
+//
+// This is a TRANSPORT, not a product: the same job model as the local runner
+// and the ssh remote hosts (`~/.mdengine/jobs//` bookkeeping, deck dir
+// shipped whole, results pulled back), the difference being that the deck runs
+// on a rented GPU behind api.forcefieldsilicon.com and debits a prepaid credit
+// balance. One client, three surfaces: `mdengine run --gpu`, MCP
+// `submit_lammps host=cloud`, and the app's File ▸ Run Accelerated….
+//
+// Credentials: $MDENGINE_API_KEY, else ~/.mdengine/credentials (JSON, mode 0600):
+//   { "api_key": "mde_…", "endpoint": "http://127.0.0.1:8787/v1" }   // endpoint optional
+// $MDENGINE_HOSTED_URL overrides the endpoint (how the mock is reached in dev).
+
+public struct HostedCredentials: Codable, Equatable {
+    public var apiKey: String
+    public var endpoint: String?
+
+    public init(apiKey: String, endpoint: String? = nil) {
+        self.apiKey = apiKey
+        self.endpoint = endpoint
+    }
+
+    public static let productionEndpoint = "https://api.forcefieldsilicon.com/v1"
+    public static let fileURL = FileManager.default.homeDirectoryForCurrentUser
+        .appendingPathComponent(".mdengine/credentials")
+
+    /// Env first (CI, one-off shells), then the credentials file.
+    public static func load() -> HostedCredentials? {
+        let env = ProcessInfo.processInfo.environment
+        var creds: HostedCredentials?
+        if let data = try? Data(contentsOf: fileURL),
+           let c = try? JSONDecoder().decode(HostedCredentials.self, from: data) {
+            creds = c
+        }
+        if let k = env["MDENGINE_API_KEY"], !k.isEmpty {
+            creds = HostedCredentials(apiKey: k, endpoint: creds?.endpoint)
+        }
+        if let u = env["MDENGINE_HOSTED_URL"], !u.isEmpty, creds != nil {
+            creds?.endpoint = u
+        }
+        return creds
+    }
+
+    /// Written 0600: the key is money.
+    public func save() throws {
+        let dir = Self.fileURL.deletingLastPathComponent()
+        try FileManager.default.createDirectory(at: dir, withIntermediateDirectories: true)
+        let enc = JSONEncoder(); enc.outputFormatting = [.prettyPrinted, .sortedKeys]
+        try enc.encode(self).write(to: Self.fileURL, options: .atomic)
+        try FileManager.default.setAttributes([.posixPermissions: 0o600], ofItemAtPath: Self.fileURL.path)
+    }
+
+    public static func clear() {
+        try? FileManager.default.removeItem(at: fileURL)
+    }
+
+    public var resolvedEndpoint: String {
+        ProcessInfo.processInfo.environment["MDENGINE_HOSTED_URL"] ?? endpoint ?? Self.productionEndpoint
+    }
+}
+
+// MARK: - Wire types (hosted/CONTRACT.md)
+
+public struct HostedAccount: Codable {
+    public let balance_usd: Double
+    public let rate_table: [String: Double]
+    public let keys_created: String?
+}
+
+public struct HostedJobSpec: Codable {
+    public var input: String
+    public var label: String?
+    public var gpu: String
+    public var wall_limit_s: Int
+    public var estimate_s: Int
+    public var launch: String
+
+    public init(input: String, label: String? = nil, gpu: String = "any",
+                wallLimitS: Int = 14400, estimateS: Int = 3600, launch: String = "default") {
+        self.input = input; self.label = label; self.gpu = gpu
+        self.wall_limit_s = wallLimitS; self.estimate_s = estimateS; self.launch = launch
+    }
+}
+
+public struct HostedJobStatus: Codable {
+    public let id: String
+    public let state: String
+    public let created: String?
+    public let started: String?
+    public let finished: String?
+    public let gpu: String?
+    public let rate_usd_per_h: Double?
+    public let billed_s: Int?
+    public let cost_usd: Double?
+    public let thermo_tail: [String]?
+    public let exitcode: Int?
+    public let error: String?
+    public let attempt: Int?
+
+    public var isTerminal: Bool { ["done", "failed", "cancelled"].contains(state) }
+
+    /// One line, the way job_status prints local jobs.
+    public var summary: String {
+        var s = "\(id): \(state)"
+        if let g = gpu, state != "created", state != "uploaded" { s += " on \(g)" }
+        if let c = cost_usd, c > 0 { s += String(format: "  $%.4f", c) }
+        if let b = billed_s, b > 0 { s += " (\(b) s billed)" }
+        if let e = error { s += "  error: \(e)" }
+        if let x = exitcode, isTerminal { s += "  exit \(x)" }
+        return s
+    }
+}
+
+public struct HostedError: LocalizedError {
+    public let message: String
+    public let status: Int?
+    public var errorDescription: String? { message }
+    init(_ m: String, status: Int? = nil) { message = m; self.status = status }
+}
+
+// MARK: - Client
+
+public final class HostedClient {
+    public let creds: HostedCredentials
+    public let base: URL
+    private let session: URLSession
+
+    /// Big artifacts a deck directory accumulates; never worth uploading (same list as RemoteHost).
+    public static let deckExcludes = ["*.traj", "*.lammpstrj", "*.dump", "*.ckpt*", "*.restart*",
+                                      "*.log", "*.mp4", "*.gif", "*.xlsx", ".git", ".DS_Store", "results", "results-*"]
+
+    public init(credentials: HostedCredentials) throws {
+        guard let u = URL(string: credentials.resolvedEndpoint) else {
+            throw HostedError("bad endpoint URL: \(credentials.resolvedEndpoint)")
+        }
+        creds = credentials
+        base = u
+        let cfg = URLSessionConfiguration.ephemeral
+        cfg.timeoutIntervalForRequest = 60
+        cfg.timeoutIntervalForResource = 3600     // deck uploads / result downloads can be large
+        session = URLSession(configuration: cfg)
+    }
+
+    /// Convenience: fail with a message that says how to log in.
+    public static func fromSavedCredentials() throws -> HostedClient {
+        guard let c = HostedCredentials.load() else {
+            throw HostedError("no API key — run `mdengine login ` (or set $MDENGINE_API_KEY). "
+                            + "Keys come with a credit pack: https://forcefieldsilicon.com/mdengine")
+        }
+        return try HostedClient(credentials: c)
+    }
+
+    // MARK: HTTP (synchronous — CLI and MCP are single-threaded; the app calls off-main)
+
+    private func request(_ method: String, _ path: String, json: Any? = nil, body: Data? = nil,
+                         absolute: URL? = nil, auth: Bool = true) throws -> (Int, Data) {
+        let url = absolute ?? base.appendingPathComponent(path)
+        var req = URLRequest(url: url)
+        req.httpMethod = method
+        if auth { req.setValue("Bearer \(creds.apiKey)", forHTTPHeaderField: "Authorization") }
+        if let json {
+            req.setValue("application/json", forHTTPHeaderField: "Content-Type")
+            req.httpBody = try JSONSerialization.data(withJSONObject: json)
+        } else if let body {
+            req.setValue("application/gzip", forHTTPHeaderField: "Content-Type")
+            req.httpBody = body
+        }
+        let sem = DispatchSemaphore(value: 0)
+        var out: (Int, Data)?
+        var failure: Error?
+        session.dataTask(with: req) { data, resp, error in
+            if let error { failure = error }
+            else { out = ((resp as? HTTPURLResponse)?.statusCode ?? 0, data ?? Data()) }
+            sem.signal()
+        }.resume()
+        sem.wait()
+        if let failure {
+            throw HostedError("cannot reach \(url.host ?? url.absoluteString): \(failure.localizedDescription)")
+        }
+        return out!
+    }
+
+    private func decode(_ type: T.Type, _ r: (Int, Data), expect: Set = [200, 201, 202]) throws -> T {
+        guard expect.contains(r.0) else { throw serverError(r) }
+        do { return try JSONDecoder().decode(type, from: r.1) }
+        catch { throw HostedError("unexpected response from \(base.host ?? "endpoint") (HTTP \(r.0)): \(String(decoding: r.1.prefix(200), as: UTF8.self))") }
+    }
+
+    private func serverError(_ r: (Int, Data)) -> HostedError {
+        let msg = (try? JSONSerialization.jsonObject(with: r.1) as? [String: Any])?["error"] as? String
+        switch r.0 {
+        case 401: return HostedError("API key rejected (HTTP 401) — check `mdengine login`", status: 401)
+        case 402: return HostedError("insufficient credit balance (HTTP 402) — buy credits at https://forcefieldsilicon.com/mdengine", status: 402)
+        default:  return HostedError("endpoint error HTTP \(r.0)\(msg.map { ": \($0)" } ?? "")", status: r.0)
+        }
+    }
+
+    // MARK: API
+
+    public func me() throws -> HostedAccount {
+        try decode(HostedAccount.self, request("GET", "me"))
+    }
+
+    public func status(_ id: String) throws -> HostedJobStatus {
+        try decode(HostedJobStatus.self, request("GET", "jobs/\(id)"))
+    }
+
+    public func list() throws -> [HostedJobStatus] {
+        struct L: Codable { let jobs: [HostedJobStatus] }
+        return try decode(L.self, request("GET", "jobs")).jobs
+    }
+
+    public func cancel(_ id: String) throws -> HostedJobStatus {
+        try decode(HostedJobStatus.self, request("DELETE", "jobs/\(id)"))
+    }
+
+    /// Tar the deck's directory (minus trajectories/checkpoints/logs), create the job,
+    /// upload, start. Returns the endpoint's job id and writes local bookkeeping so
+    /// job_status / list_jobs / fetch see it like any other job.
+    public func submit(input: String, spec: HostedJobSpec? = nil) throws -> String {
+        let inputURL = URL(fileURLWithPath: (input as NSString).expandingTildeInPath).standardizedFileURL
+        guard FileManager.default.fileExists(atPath: inputURL.path) else { throw HostedError("no such input: \(input)") }
+        let deckDir = inputURL.deletingLastPathComponent()
+        var spec = spec ?? HostedJobSpec(input: inputURL.lastPathComponent)
+        spec.input = inputURL.lastPathComponent
+        if spec.label == nil { spec.label = inputURL.deletingPathExtension().lastPathComponent }
+        // Dev only: the mock's "pod" is this Mac's lmp_serial, which has no KOKKOS — let the
+        // launch line be overridden without touching any surface's code path.
+        if let l = ProcessInfo.processInfo.environment["MDENGINE_HOSTED_LAUNCH"], !l.isEmpty { spec.launch = l }
+
+        let tarball = try Self.tarDeck(deckDir)
+        guard tarball.count <= 2_000_000_000 else {
+            throw HostedError("deck directory tars to \(tarball.count / 1_000_000) MB — the limit is 2 GB; move old results out of it")
+        }
+
+        struct Created: Codable { let id: String; let upload_url: String }
+        let specObj = try JSONSerialization.jsonObject(with: JSONEncoder().encode(spec))
+        let created = try decode(Created.self, request("POST", "jobs", json: specObj))
+        guard let up = URL(string: created.upload_url) else { throw HostedError("bad upload_url from endpoint") }
+        let put = try request("PUT", "", body: tarball, absolute: up, auth: false)
+        guard (200..<300).contains(put.0) else { throw HostedError("deck upload failed (HTTP \(put.0))") }
+        _ = try decode(HostedJobStatus.self, request("POST", "jobs/\(created.id)/start"))
+
+        let jobDir = Self.jobsRoot.appendingPathComponent(created.id)
+        try FileManager.default.createDirectory(at: jobDir, withIntermediateDirectories: true)
+        let meta: [String: Any] = [
+            "id": created.id, "input": inputURL.path, "cwd": deckDir.path,
+            "cloud": true, "endpoint": base.absoluteString, "gpu": spec.gpu, "label": spec.label ?? "",
+            "started": Date().timeIntervalSince1970, "deck_bytes": tarball.count,
+        ]
+        try JSONSerialization.data(withJSONObject: meta, options: [.prettyPrinted])
+            .write(to: jobDir.appendingPathComponent("job.json"))
+        return created.id
+    }
+
+    /// Download the results tarball (work/ + log.lammps + exitcode) into
+    /// ~/.mdengine/jobs//results/ and mirror log/exitcode into the job dir.
+    /// Returns the results directory.
+    @discardableResult
+    public func fetch(_ id: String) throws -> URL {
+        struct R: Codable { let download_url: String; let bytes: Int? }
+        let r = try decode(R.self, request("GET", "jobs/\(id)/results"), expect: [200])
+        guard let dl = URL(string: r.download_url) else { throw HostedError("bad download_url from endpoint") }
+        let got = try request("GET", "", absolute: dl, auth: false)
+        guard got.0 == 200, !got.1.isEmpty else { throw HostedError("results download failed (HTTP \(got.0))") }
+
+        let jobDir = Self.jobsRoot.appendingPathComponent(id)
+        let results = jobDir.appendingPathComponent("results")
+        try FileManager.default.createDirectory(at: results, withIntermediateDirectories: true)
+        let tmp = jobDir.appendingPathComponent("results.tar.gz")
+        try got.1.write(to: tmp)
+        let untar = try Self.run("/usr/bin/tar", ["-xzf", tmp.path, "-C", results.path])
+        guard untar.status == 0 else { throw HostedError("untar failed: \(untar.err)") }
+        try? FileManager.default.removeItem(at: tmp)
+        // The runner tars `work/ log.lammps exitcode` at the top level; surface the two
+        // bookkeeping files where local jobs keep them.
+        for name in ["log.lammps", "exitcode", "stdout.txt"] {
+            let src = results.appendingPathComponent(name), dst = jobDir.appendingPathComponent(name)
+            if FileManager.default.fileExists(atPath: src.path) {
+                try? FileManager.default.removeItem(at: dst)
+                try? FileManager.default.copyItem(at: src, to: dst)
+            }
+        }
+        return results
+    }
+
+    /// Poll until terminal, reporting each status change (and new thermo lines) to `progress`.
+    public func wait(_ id: String, every seconds: Double = 5,
+                     progress: ((HostedJobStatus, [String]) -> Void)? = nil) throws -> HostedJobStatus {
+        var seenTail: [String] = []
+        var lastState = ""
+        while true {
+            let s = try status(id)
+            let tail = s.thermo_tail ?? []
+            let fresh = tail.filter { !seenTail.contains($0) }
+            if s.state != lastState || !fresh.isEmpty { progress?(s, fresh) }
+            seenTail = tail; lastState = s.state
+            if s.isTerminal { return s }
+            Thread.sleep(forTimeInterval: seconds)
+        }
+    }
+
+    // MARK: helpers
+
+    public static let jobsRoot = FileManager.default.homeDirectoryForCurrentUser
+        .appendingPathComponent(".mdengine/jobs")
+
+    /// job.json for a cloud job, if this id is one.
+    public static func cloudMeta(_ id: String) -> [String: Any]? {
+        guard let data = try? Data(contentsOf: jobsRoot.appendingPathComponent(id).appendingPathComponent("job.json")),
+              let obj = try? JSONSerialization.jsonObject(with: data) as? [String: Any],
+              obj["cloud"] as? Bool == true else { return nil }
+        return obj
+    }
+
+    /// The trajectory worth opening from a results dir: newest of the dump-like files.
+    public static func primaryTrajectory(in results: URL) -> URL? {
+        let fm = FileManager.default
+        guard let e = fm.enumerator(at: results, includingPropertiesForKeys: [.contentModificationDateKey, .fileSizeKey]) else { return nil }
+        let exts: Set = ["traj", "lammpstrj", "xyz", "dump"]
+        var best: (URL, Int)?
+        for case let u as URL in e where exts.contains(u.pathExtension.lowercased()) {
+            let size = (try? u.resourceValues(forKeys: [.fileSizeKey]).fileSize) ?? 0
+            if best == nil || size > best!.1 { best = (u, size) }
+        }
+        return best?.0
+    }
+
+    static func tarDeck(_ dir: URL) throws -> Data {
+        var args = ["-czf", "-", "-C", dir.path]
+        for x in deckExcludes { args += ["--exclude", x] }
+        args.append(".")
+        let r = try run("/usr/bin/tar", args)
+        guard r.status == 0 else { throw HostedError("tar of \(dir.path) failed: \(r.err)") }
+        return r.out
+    }
+
+    struct Shell { let status: Int32; let out: Data; let err: String }
+    static func run(_ exe: String, _ args: [String], stdin: Data? = nil) throws -> Shell {
+        let p = Process()
+        p.executableURL = URL(fileURLWithPath: exe)
+        p.arguments = args
+        let o = Pipe(), e = Pipe()
+        p.standardOutput = o; p.standardError = e
+        let i = stdin.map { _ in Pipe() }
+        if let i { p.standardInput = i }
+        try p.run()
+        if let i, let stdin {
+            DispatchQueue.global().async {     // feed concurrently with the drain below: no pipe deadlock either way
+                i.fileHandleForWriting.write(stdin)
+                i.fileHandleForWriting.closeFile()
+            }
+        }
+        // Drain stdout before waiting: a multi-MB tarball would fill the pipe and deadlock.
+        let out = o.fileHandleForReading.readDataToEndOfFile()
+        let err = String(data: e.fileHandleForReading.readDataToEndOfFile(), encoding: .utf8) ?? ""
+        p.waitUntilExit()
+        return Shell(status: p.terminationStatus, out: out, err: err)
+    }
+}
diff --git a/Sources/MDEngine/HostedJobsView.swift b/Sources/MDEngine/HostedJobsView.swift
new file mode 100644
index 0000000..9e93b38
--- /dev/null
+++ b/Sources/MDEngine/HostedJobsView.swift
@@ -0,0 +1,306 @@
+import SwiftUI
+import AppKit
+import LAMMPSCore
+
+/// The app's side of the hosted GPU tier (GJOB-091): File ▸ Run Accelerated…
+/// submits a deck, the Accelerated Runs window shows live thermo, and a finished
+/// job's trajectory opens in the viewer by itself. All HostedClient calls are
+/// synchronous, so every one of them runs on `queue`, never on main.
+@MainActor
+final class HostedJobsModel: ObservableObject {
+    @Published var jobs: [HostedJobStatus] = []
+    @Published var balance: Double?
+    @Published var busy = false
+    @Published var lastError: String?
+    @Published var hasCredentials = HostedCredentials.load() != nil
+    /// Jobs whose results were already downloaded and opened — never re-open on the next poll.
+    private var opened: Set = []
+    private var timer: Timer?
+    private let queue = DispatchQueue(label: "mdengine.hosted", qos: .userInitiated)
+    /// Set by the app: how to show a fetched trajectory.
+    var openTrajectory: ((URL) -> Void)?
+
+    // MARK: polling
+
+    func startPolling() {
+        refresh()
+        timer?.invalidate()
+        timer = Timer.scheduledTimer(withTimeInterval: 5, repeats: true) { [weak self] _ in
+            Task { @MainActor in self?.refresh() }
+        }
+    }
+
+    func stopPolling() { timer?.invalidate(); timer = nil }
+
+    func refresh() {
+        hasCredentials = HostedCredentials.load() != nil
+        guard hasCredentials else { return }
+        queue.async { [weak self] in
+            do {
+                let client = try HostedClient.fromSavedCredentials()
+                let list = try client.list()
+                let me = try? client.me()
+                Task { @MainActor in
+                    guard let self else { return }
+                    self.jobs = list
+                    if let me { self.balance = me.balance_usd }
+                    self.lastError = nil
+                    self.autoFetchFinished(list, client)
+                }
+            } catch {
+                Task { @MainActor in self?.lastError = error.localizedDescription }
+            }
+        }
+    }
+
+    /// A job that just reached `done` gets its results pulled and its trajectory shown, once.
+    private func autoFetchFinished(_ list: [HostedJobStatus], _ client: HostedClient) {
+        for j in list where j.state == "done" && !opened.contains(j.id) {
+            // Only jobs this Mac submitted (they have local bookkeeping) — not every job on the key.
+            guard HostedClient.cloudMeta(j.id) != nil else { continue }
+            opened.insert(j.id)
+            let alreadyFetched = FileManager.default.fileExists(
+                atPath: HostedClient.jobsRoot.appendingPathComponent(j.id).appendingPathComponent("results").path)
+            if alreadyFetched { continue }
+            fetch(j.id, client: client)
+        }
+    }
+
+    // MARK: actions
+
+    func submitPanel() {
+        let panel = NSOpenPanel()
+        panel.message = "Choose the LAMMPS input to run on a hosted GPU. Its whole directory is uploaded (minus trajectories/checkpoints/logs), so the deck must be self-contained."
+        panel.canChooseDirectories = false
+        panel.allowsMultipleSelection = false
+        guard panel.runModal() == .OK, let url = panel.url else { return }
+        submit(input: url)
+    }
+
+    func submit(input: URL, gpu: String = "any", wallHours: Double = 4) {
+        busy = true
+        queue.async { [weak self] in
+            do {
+                let client = try HostedClient.fromSavedCredentials()
+                let spec = HostedJobSpec(input: input.lastPathComponent,
+                                         label: input.deletingPathExtension().lastPathComponent,
+                                         gpu: gpu, wallLimitS: Int(wallHours * 3600))
+                let id = try client.submit(input: input.path, spec: spec)
+                Task { @MainActor in
+                    self?.busy = false
+                    self?.lastError = nil
+                    self?.refresh()
+                    _ = id
+                }
+            } catch {
+                Task { @MainActor in
+                    self?.busy = false
+                    self?.lastError = error.localizedDescription
+                    Self.alert("Could not submit \(input.lastPathComponent)", info: error.localizedDescription)
+                }
+            }
+        }
+    }
+
+    func fetch(_ id: String, client: HostedClient? = nil) {
+        queue.async { [weak self] in
+            do {
+                let c = try client ?? HostedClient.fromSavedCredentials()
+                let dir = try c.fetch(id)
+                let traj = HostedClient.primaryTrajectory(in: dir)
+                Task { @MainActor in
+                    self?.lastError = nil
+                    if let traj { self?.openTrajectory?(traj) }
+                    else { NSWorkspace.shared.open(dir) }   // no trajectory in the deck's output: show the folder
+                }
+            } catch {
+                Task { @MainActor in self?.lastError = error.localizedDescription }
+            }
+        }
+    }
+
+    func cancel(_ id: String) {
+        queue.async { [weak self] in
+            do { _ = try HostedClient.fromSavedCredentials().cancel(id) }
+            catch { Task { @MainActor in self?.lastError = error.localizedDescription } }
+            Task { @MainActor in self?.refresh() }
+        }
+    }
+
+    func revealResults(_ id: String) {
+        let dir = HostedClient.jobsRoot.appendingPathComponent(id).appendingPathComponent("results")
+        if FileManager.default.fileExists(atPath: dir.path) { NSWorkspace.shared.open(dir) }
+        else { fetch(id) }
+    }
+
+    static func alert(_ message: String, info: String) {
+        let a = NSAlert()
+        a.messageText = message
+        a.informativeText = info
+        a.runModal()
+    }
+}
+
+/// Window ▸ Accelerated Runs: one row per hosted job, live thermo for the selected one.
+struct HostedJobsView: View {
+    @ObservedObject var model: HostedJobsModel
+    @State private var selected: String?
+
+    var body: some View {
+        VStack(spacing: 0) {
+            if !model.hasCredentials {
+                ContentUnavailableView {
+                    Label("No API key", systemImage: "key")
+                } description: {
+                    Text("Accelerated runs use prepaid GPU credits. Add your key in Settings ▸ Accelerated, or get one with a credit pack.")
+                } actions: {
+                    SettingsLink { Text("Open Settings…") }
+                    Link("Get credits", destination: HostedLinks.credits)
+                }
+            } else {
+                HSplitView {
+                    List(model.jobs, id: \.id, selection: $selected) { j in
+                        HStack {
+                            Circle().fill(color(j.state)).frame(width: 8, height: 8)
+                            VStack(alignment: .leading, spacing: 2) {
+                                Text(j.id).font(.system(.body, design: .monospaced))
+                                Text(line(j)).font(.caption).foregroundStyle(.secondary)
+                            }
+                            Spacer()
+                        }
+                        .contextMenu {
+                            if j.isTerminal { Button("Open results") { model.revealResults(j.id) } }
+                            else { Button("Cancel job") { model.cancel(j.id) } }
+                        }
+                        .tag(j.id)
+                    }
+                    .frame(minWidth: 320)
+                    detail
+                        .frame(minWidth: 380)
+                }
+            }
+            Divider()
+            HStack {
+                Button { model.submitPanel() } label: { Label("Run Accelerated…", systemImage: "bolt.fill") }
+                    .disabled(!model.hasCredentials || model.busy)
+                if model.busy { ProgressView().controlSize(.small) }
+                Spacer()
+                if let e = model.lastError {
+                    Text(e).font(.caption).foregroundStyle(.red).lineLimit(1).help(e)
+                }
+                if let b = model.balance {
+                    Text(String(format: "Balance $%.2f", b)).font(.callout).monospacedDigit()
+                }
+                Link("Buy credits", destination: HostedLinks.credits).font(.callout)
+            }
+            .padding(10)
+        }
+        .frame(minWidth: 720, minHeight: 360)
+        .onAppear { model.startPolling() }
+        .onDisappear { model.stopPolling() }
+    }
+
+    @ViewBuilder private var detail: some View {
+        if let id = selected, let j = model.jobs.first(where: { $0.id == id }) {
+            VStack(alignment: .leading, spacing: 8) {
+                Text(j.summary).font(.headline).textSelection(.enabled)
+                ScrollView {
+                    Text((j.thermo_tail ?? []).isEmpty ? "(no thermo yet)" : (j.thermo_tail ?? []).joined(separator: "\n"))
+                        .font(.system(.caption, design: .monospaced))
+                        .textSelection(.enabled)
+                        .frame(maxWidth: .infinity, alignment: .leading)
+                }
+                HStack {
+                    if j.isTerminal {
+                        Button("Open results") { model.revealResults(j.id) }
+                    } else {
+                        Button("Cancel") { model.cancel(j.id) }
+                    }
+                    Spacer()
+                }
+            }
+            .padding(12)
+        } else {
+            ContentUnavailableView("Select a job", systemImage: "list.bullet",
+                                   description: Text("Live thermo output shows here. Finished runs open in the viewer automatically."))
+        }
+    }
+
+    private func line(_ j: HostedJobStatus) -> String {
+        var parts: [String] = [j.state]
+        if let g = j.gpu, !["created", "uploaded"].contains(j.state) { parts.append(g) }
+        if let c = j.cost_usd, c > 0 { parts.append(String(format: "$%.3f", c)) }
+        if let created = j.created { parts.append(created) }
+        return parts.joined(separator: " · ")
+    }
+
+    private func color(_ state: String) -> Color {
+        switch state {
+        case "done": return .green
+        case "failed": return .red
+        case "cancelled": return .gray
+        case "running", "uploading": return .blue
+        default: return .orange
+        }
+    }
+}
+
+enum HostedLinks {
+    /// Credit packs (Stripe Payment Links live behind this page — GJOB-096).
+    static let credits = URL(string: "https://forcefieldsilicon.com/mdengine#credits")!
+}
+
+/// Settings ▸ Accelerated: API key + endpoint, verified against the endpoint before saving.
+struct HostedSettingsView: View {
+    @State private var apiKey = HostedCredentials.load()?.apiKey ?? ""
+    @State private var endpoint = HostedCredentials.load()?.endpoint ?? ""
+    @State private var advanced = false
+    @State private var status: String = ""
+    @State private var checking = false
+
+    var body: some View {
+        Form {
+            SecureField("API key", text: $apiKey, prompt: Text("mde_…"))
+                .textFieldStyle(.roundedBorder)
+            DisclosureGroup("Advanced", isExpanded: $advanced) {
+                TextField("Endpoint", text: $endpoint, prompt: Text(HostedCredentials.productionEndpoint))
+                    .textFieldStyle(.roundedBorder)
+                    .font(.system(.body, design: .monospaced))
+            }
+            HStack {
+                Button(checking ? "Checking…" : "Verify & Save") { verifyAndSave() }
+                    .disabled(checking || !apiKey.hasPrefix("mde_"))
+                Button("Remove key") {
+                    HostedCredentials.clear(); apiKey = ""; status = "key removed"
+                }
+                .disabled(HostedCredentials.load() == nil)
+                Spacer()
+                Link("Get credits", destination: HostedLinks.credits)
+            }
+            if !status.isEmpty {
+                Text(status).font(.caption).foregroundStyle(status.hasPrefix("✓") ? Color.secondary : Color.red)
+            }
+            Text("The key is stored in ~/.mdengine/credentials (readable only by you) and shared with the mdengine CLI and MCP server.")
+                .font(.caption).foregroundStyle(.secondary)
+        }
+        .padding(20)
+        .frame(width: 420)
+    }
+
+    private func verifyAndSave() {
+        checking = true
+        let creds = HostedCredentials(apiKey: apiKey.trimmingCharacters(in: .whitespaces),
+                                      endpoint: endpoint.isEmpty ? nil : endpoint)
+        DispatchQueue.global(qos: .userInitiated).async {
+            let result: String
+            do {
+                let me = try HostedClient(credentials: creds).me()
+                try creds.save()
+                result = String(format: "✓ key saved — balance $%.2f", me.balance_usd)
+            } catch {
+                result = error.localizedDescription
+            }
+            DispatchQueue.main.async { status = result; checking = false }
+        }
+    }
+}
diff --git a/Sources/MDEngine/MDEngineApp.swift b/Sources/MDEngine/MDEngineApp.swift
index 20a52c7..a10ffdc 100644
--- a/Sources/MDEngine/MDEngineApp.swift
+++ b/Sources/MDEngine/MDEngineApp.swift
@@ -21,6 +21,7 @@ final class AppDelegate: NSObject, NSApplicationDelegate {
 @main
 struct MDEngineApp: App {
     @StateObject private var model = ContentViewModel()
+    @StateObject private var hosted = HostedJobsModel()
     @NSApplicationDelegateAdaptor(AppDelegate.self) private var appDelegate
 
     init() {
@@ -37,21 +38,30 @@ struct MDEngineApp: App {
         // macOS state restoration was resurrecting confusing blank duplicates.
         Window("MDEngine", id: "main") {
             ContentView(model: model)
+                .modifier(HostedLaunch(hosted: hosted, viewer: model))
         }
         .commands {
-            AppCommands(model: model)
+            AppCommands(model: model, hosted: hosted)
         }
 
+        // Hosted GPU runs: submit, watch live thermo, results auto-open (GJOB-091).
+        Window("Accelerated Runs", id: "hosted") {
+            HostedJobsView(model: hosted)
+        }
+        .defaultSize(width: 820, height: 420)
+
         Settings {
             SettingsView()
         }
     }
 }
 
-/// Menu bar: MDEngine · File (Load/Export) · Edit (Application Settings…) · Help (User Manual).
+/// Menu bar: MDEngine · File (Load/Export/Run Accelerated) · Edit (Application Settings…) · Help (User Manual).
 struct AppCommands: Commands {
     @ObservedObject var model: ContentViewModel
+    @ObservedObject var hosted: HostedJobsModel
     @AppStorage("orthographicProjection") private var orthographic = false
+    @Environment(\.openWindow) private var openWindow
 
     var body: some Commands {
         CommandGroup(replacing: .newItem) {
@@ -77,6 +87,14 @@ struct AppCommands: Commands {
             Button("Export Video…") { model.exportVideo(format: .mp4) }
                 .keyboardShortcut("e", modifiers: [.command, .shift])
                 .disabled(model.frames.count < 2)
+            Divider()
+            Button("Run Accelerated…") {
+                openWindow(id: "hosted")
+                if hosted.hasCredentials { hosted.submitPanel() }
+            }
+            .keyboardShortcut("r", modifiers: [.command, .shift])
+            Button("Accelerated Runs") { openWindow(id: "hosted") }
+                .keyboardShortcut("j", modifiers: [.command, .shift])
         }
         CommandGroup(after: .pasteboard) {
             Divider()
@@ -106,3 +124,23 @@ struct AppCommands: Commands {
         }
     }
 }
+
+/// Connects the hosted tier to the viewer and honours `MDEngine --run-accelerated `
+/// (used by `mdengine run --gpu --open` and by tests: submit + show the runs window, no panels).
+private struct HostedLaunch: ViewModifier {
+    let hosted: HostedJobsModel
+    let viewer: ContentViewModel
+    @Environment(\.openWindow) private var openWindow
+
+    func body(content: Content) -> some View {
+        content.onAppear {
+            // A finished hosted run lands in the viewer like any opened file.
+            hosted.openTrajectory = { url in viewer.load(url: url) }
+            let args = CommandLine.arguments
+            if let i = args.firstIndex(of: "--run-accelerated"), i + 1 < args.count {
+                openWindow(id: "hosted")
+                hosted.submit(input: URL(fileURLWithPath: args[i + 1]))
+            }
+        }
+    }
+}
diff --git a/Sources/MDEngine/SettingsView.swift b/Sources/MDEngine/SettingsView.swift
index 0dca5a9..054c4d0 100644
--- a/Sources/MDEngine/SettingsView.swift
+++ b/Sources/MDEngine/SettingsView.swift
@@ -8,6 +8,14 @@ struct SettingsView: View {
     @AppStorage("backgroundBrightness") private var backgroundBrightness = 0.05
 
     var body: some View {
+        TabView {
+            display.tabItem { Label("Display", systemImage: "cube") }
+            HostedSettingsView().tabItem { Label("Accelerated", systemImage: "bolt.fill") }
+        }
+        .frame(width: 460)
+    }
+
+    private var display: some View {
         Form {
             Slider(value: $atomPointSize, in: 4...32) {
                 Text("Atom size")
@@ -28,6 +36,5 @@ struct SettingsView: View {
             }
         }
         .padding(20)
-        .frame(width: 380)
     }
 }
diff --git a/Sources/MDEngineCLI/main.swift b/Sources/MDEngineCLI/main.swift
index eef35d2..c7f82f7 100644
--- a/Sources/MDEngineCLI/main.swift
+++ b/Sources/MDEngineCLI/main.swift
@@ -20,6 +20,16 @@ USAGE
                                            keep every Nth frame (last always kept)
   mdengine run  [--threads N] [--lmp PATH] [--log FILE]
                                            run LAMMPS with -sf omp -pk omp N
+  mdengine run --gpu  [--label S] [--gpu-type any|rtx4090|a100]
+                             [--wall-hours H] [--estimate-min M] [--no-wait]
+                                           run on a hosted GPU (prepaid credits):
+                                           ships the deck's directory, streams
+                                           thermo, downloads results when done
+  mdengine login  [--endpoint URL]  store the API key (~/.mdengine/credentials)
+  mdengine account                         credit balance + rate table
+  mdengine jobs                            hosted jobs, newest first
+  mdengine job  [--log|--fetch|--cancel|--wait]
+                                           status / thermo tail / download / cancel
   mdengine gui                             open MDEngine.app
 
 NOTES
@@ -31,6 +41,9 @@ NOTES
   Every subcommand accepts -h/--help.
   `run` finds LAMMPS via $MDENGINE_LMP, then lmp_mpi / lmp_serial / lmp on PATH.
   Default --threads = number of performance cores.
+  --gpu needs an API key (comes with a credit pack: forcefieldsilicon.com/mdengine);
+  $MDENGINE_API_KEY / $MDENGINE_HOSTED_URL override the stored credentials.
+  A hosted deck must be self-contained in its directory (data, potentials, molecule files).
 """
 
 func fail(_ msg: String) -> Never {
@@ -127,6 +140,28 @@ func potentialsDir(for lmp: String) -> String? {
     return candidates.first { FileManager.default.fileExists(atPath: $0) }
 }
 
+func shellQuoteCLI(_ s: String) -> String { "'" + s.replacingOccurrences(of: "'", with: "'\\''") + "'" }
+
+/// Stream state changes + new thermo lines until terminal, then download results. Returns the exit code to use.
+func hostedWaitAndFetch(_ client: HostedClient, _ id: String) -> Int32 {
+    do {
+        let final = try client.wait(id, every: 5) { s, fresh in
+            for line in fresh { print("  " + line) }
+            fflush(stdout)
+            if fresh.isEmpty, !s.isTerminal { print("mdengine: \(s.summary)") }
+        }
+        print("mdengine: \(final.summary)")
+        guard final.state == "done" || final.state == "failed" else { return 1 }
+        let dir = try client.fetch(id)
+        print("results → \(dir.path)")
+        if let t = HostedClient.primaryTrajectory(in: dir) { print("trajectory: \(t.path)") }
+        return final.state == "done" ? 0 : Int32(final.exitcode ?? 1)
+    } catch {
+        FileHandle.standardError.write(Data((error.localizedDescription + "\n").utf8))
+        return 1
+    }
+}
+
 var args = Array(CommandLine.arguments.dropFirst())
 guard let command = args.first else {
     print(usage)
@@ -223,6 +258,27 @@ case "decimate":
     } catch { fail("write failed: \(error.localizedDescription)") }
 
 case "run":
+    if takeFlag("--gpu", &args) {
+        guard let input = args.first else { fail("usage: mdengine run --gpu  [--label S] [--gpu-type T] [--wall-hours H] [--no-wait]") }
+        args.removeFirst()
+        let label = takeOption("--label", &args)
+        let gpu = takeOption("--gpu-type", &args) ?? "any"
+        let wallH = Double(takeOption("--wall-hours", &args) ?? "") ?? 4
+        let estMin = Double(takeOption("--estimate-min", &args) ?? "") ?? 60
+        let noWait = takeFlag("--no-wait", &args)
+        let client: HostedClient
+        do { client = try HostedClient.fromSavedCredentials() } catch { fail(error.localizedDescription) }
+        let spec = HostedJobSpec(input: input, label: label, gpu: gpu,
+                                 wallLimitS: Int(wallH * 3600), estimateS: Int(estMin * 60))
+        let id: String
+        do { id = try client.submit(input: input, spec: spec) } catch { fail(error.localizedDescription) }
+        print("mdengine: submitted \(id) → \(client.base.host ?? "endpoint") (gpu \(gpu), wall limit \(wallH) h)")
+        if noWait {
+            print("poll:  mdengine job \(id)\nfetch: mdengine job \(id) --fetch")
+            exit(0)
+        }
+        exit(hostedWaitAndFetch(client, id))
+    }
     guard let input = args.first else { fail("usage: mdengine run  [--threads N] [--lmp PATH]") }
     args.removeFirst()
     let threads = Int(takeOption("--threads", &args) ?? "") ?? performanceCores()
@@ -251,6 +307,57 @@ case "run":
     task.waitUntilExit()
     exit(task.terminationStatus)
 
+case "login":
+    guard let key = args.first, key.hasPrefix("mde_") else { fail("usage: mdengine login  [--endpoint URL]") }
+    args.removeFirst()
+    let endpoint = takeOption("--endpoint", &args)
+    let creds = HostedCredentials(apiKey: key, endpoint: endpoint)
+    do {
+        let acct = try HostedClient(credentials: creds).me()   // verify before storing
+        try creds.save()
+        print("logged in — balance $\(String(format: "%.2f", acct.balance_usd)); key stored in \(HostedCredentials.fileURL.path) (0600)")
+    } catch { fail(error.localizedDescription) }
+
+case "account":
+    do {
+        let client = try HostedClient.fromSavedCredentials()
+        let acct = try client.me()
+        print("endpoint: \(client.base.absoluteString)")
+        print("balance:  $\(String(format: "%.2f", acct.balance_usd))")
+        let rates = acct.rate_table.sorted { $0.key < $1.key }.map { "\($0.key) $\(String(format: "%.2f", $0.value))/h" }
+        print("rates:    \(rates.joined(separator: ", "))")
+        print("credits:  https://forcefieldsilicon.com/mdengine")
+    } catch { fail(error.localizedDescription) }
+
+case "jobs":
+    do {
+        let jobs = try HostedClient.fromSavedCredentials().list()
+        if jobs.isEmpty { print("(no hosted jobs)") }
+        for j in jobs { print(j.summary + (j.created.map { "  \($0)" } ?? "")) }
+    } catch { fail(error.localizedDescription) }
+
+case "job":
+    guard let id = args.first else { fail("usage: mdengine job  [--log|--fetch|--cancel|--wait]") }
+    args.removeFirst()
+    let client: HostedClient
+    do { client = try HostedClient.fromSavedCredentials() } catch { fail(error.localizedDescription) }
+    do {
+        if takeFlag("--cancel", &args) {
+            print(try client.cancel(id).summary)
+        } else if takeFlag("--fetch", &args) {
+            let dir = try client.fetch(id)
+            print("results → \(dir.path)")
+            if let t = HostedClient.primaryTrajectory(in: dir) { print("trajectory: \(t.path)\nopen: mdengine gui && open -a MDEngine \(shellQuoteCLI(t.path))") }
+        } else if takeFlag("--wait", &args) {
+            exit(hostedWaitAndFetch(client, id))
+        } else {
+            let s = try client.status(id)
+            print(s.summary)
+            _ = takeFlag("--log", &args)   // status always includes the thermo tail; --log is accepted for symmetry
+            for line in (s.thermo_tail ?? []).suffix(12) { print("  " + line) }
+        }
+    } catch { fail(error.localizedDescription) }
+
 case "gui":
     let task = Process()
     task.executableURL = URL(fileURLWithPath: "/usr/bin/open")
diff --git a/Sources/MDEngineMCP/main.swift b/Sources/MDEngineMCP/main.swift
index 8bb1bc4..5e0311b 100644
--- a/Sources/MDEngineMCP/main.swift
+++ b/Sources/MDEngineMCP/main.swift
@@ -302,12 +302,14 @@ let toolDefs: [[String: Any]] = [
                                     "out": ["type": "string", "description": "Output file path"]],
                      "required": ["path", "every", "out"]]],
     ["name": "submit_lammps",
-     "description": "Submit a LAMMPS input script as a DETACHED background job — locally (keeps the machine awake, survives this server exiting, records its exit code) or on a configured REMOTE host (~/.mdengine/hosts.json: the deck's directory is rsynced up, minus trajectories/checkpoints/logs, and LAMMPS runs there under nohup with its exit code recorded remotely; a GPU box is just a host whose launch template carries the KOKKOS flags). Runs in the input's own directory so relative data/potential paths work; a remote deck must be self-contained within that directory. Returns a job id — poll with job_status; for remote jobs, fetch_job pulls results back.",
+     "description": "Submit a LAMMPS input script as a DETACHED background job — locally (keeps the machine awake, survives this server exiting, records its exit code) or on a configured REMOTE host (~/.mdengine/hosts.json: the deck's directory is rsynced up, minus trajectories/checkpoints/logs, and LAMMPS runs there under nohup with its exit code recorded remotely; a GPU box is just a host whose launch template carries the KOKKOS flags). host='cloud' sends the deck to the hosted GPU tier (RTX 4090, KOKKOS; prepaid credits at $2/GPU-h, API key from `mdengine login`) — same job tools, results come back with fetch_job. Runs in the input's own directory so relative data/potential paths work; a remote deck must be self-contained within that directory. Returns a job id — poll with job_status; for remote jobs, fetch_job pulls results back.",
      "inputSchema": ["type": "object",
                      "properties": ["input": ["type": "string", "description": "Path to the LAMMPS input script"],
                                     "threads": ["type": "integer", "description": "OpenMP threads (default: performance-core count locally, or the host's configured threads)"],
                                     "label": ["type": "string", "description": "Short slug for the job id"],
-                                    "host": ["type": "string", "description": "Remote host name from hosts.json; 'local' forces this machine; omitted = hosts.json default, else local"]],
+                                    "host": ["type": "string", "description": "Remote host name from hosts.json; 'cloud' = the hosted GPU tier (prepaid credits, API key via `mdengine login`); 'local' forces this machine; omitted = hosts.json default, else local"],
+                                    "gpu": ["type": "string", "description": "host=cloud only: any (cheapest) | rtx4090 | a100"],
+                                    "wall_hours": ["type": "number", "description": "host=cloud only: hard wall-clock cap in hours (default 4; billed to the cap if hit)"]],
                      "required": ["input"]]],
     ["name": "list_hosts",
      "description": "List the execution hosts configured in ~/.mdengine/hosts.json (ssh target, remote LAMMPS, workdir, launch template) and which is the default.",
@@ -584,6 +586,13 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
 
     case "submit_lammps":
         guard let input = a["input"] as? String else { throw err("invalid arguments: input") }
+        if (a["host"] as? String) == "cloud" {
+            let client = try HostedClient.fromSavedCredentials()
+            let spec = HostedJobSpec(input: input, label: a["label"] as? String, gpu: a["gpu"] as? String ?? "any",
+                                     wallLimitS: Int(((a["wall_hours"] as? Double) ?? 4) * 3600))
+            let id = try client.submit(input: input, spec: spec)
+            return "submitted \(id) to the hosted GPU tier (\(client.base.host ?? "endpoint"), gpu \(spec.gpu), wall limit \(spec.wall_limit_s / 3600) h)\nlocal job dir: \(Jobs.dir(id).path)\npoll with job_status (live thermo tail); fetch_job downloads results when done"
+        }
         if let host = try RemoteHosts.resolve(a["host"] as? String) {
             let id = try RemoteJobs.submit(host: host, input: input, threads: a["threads"] as? Int,
                                            label: a["label"] as? String)
@@ -594,11 +603,23 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
         return "submitted \(id)\njob dir: \(Jobs.dir(id).path)\npoll with job_status"
 
     case "list_hosts":
-        return RemoteHosts.describe()
+        var cloud = "cloud: hosted GPU tier — "
+        if let c = try? HostedClient.fromSavedCredentials(), let me = try? c.me() {
+            cloud += "\(c.base.host ?? c.base.absoluteString), balance $\(String(format: "%.2f", me.balance_usd)), rates \(me.rate_table.sorted { $0.key < $1.key }.map { "\($0.key) $\($0.value)/h" }.joined(separator: ", "))"
+        } else {
+            cloud += "no API key (mdengine login ; keys come with a credit pack at forcefieldsilicon.com/mdengine)"
+        }
+        return RemoteHosts.describe() + "\n" + cloud
 
     case "fetch_job":
         guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") }
         guard Jobs.meta(id) != nil else { throw err("unknown job \(id)") }
+        if HostedClient.cloudMeta(id) != nil {
+            let dir = try HostedClient.fromSavedCredentials().fetch(id)
+            let names = (try? FileManager.default.contentsOfDirectory(atPath: dir.path))?.sorted() ?? []
+            let traj = HostedClient.primaryTrajectory(in: dir).map { "\ntrajectory: \($0.path)" } ?? ""
+            return "fetched \(names.count) files → \(dir.path)\n" + names.prefix(50).map { "  " + $0 }.joined(separator: "\n") + traj
+        }
         guard let host = Jobs.remoteHost(id) else { return "\(id) ran locally — its files are already in place (see job_files)" }
         let withTraj = a["include_trajectories"] as? Bool ?? true
         let excludes = withTraj ? [".git"] : RemoteHost.defaultExcludes
@@ -607,6 +628,12 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
     case "job_status":
         guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") }
         guard let meta = Jobs.meta(id) else { throw err("unknown job \(id)") }
+        if HostedClient.cloudMeta(id) != nil {
+            let s = try HostedClient.fromSavedCredentials().status(id)
+            let tail = (s.thermo_tail ?? []).suffix(8).joined(separator: "\n")
+            return "\(s.summary)  · hosted GPU tier\ninput: \(meta["input"] ?? "?")\n" + (tail.isEmpty ? "(no thermo yet)" : tail)
+                 + (s.isTerminal ? "\nfetch_job downloads results" : "")
+        }
         let elapsed = (meta["started"] as? Double)
             .map { String(format: "%.0f s", Date().timeIntervalSince1970 - $0) } ?? "?"
         let where_ = (meta["host"] as? String).map { " · host \($0)" } ?? ""
@@ -619,6 +646,14 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
     case "job_log":
         guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") }
         let n = a["lines"] as? Int ?? 40
+        if HostedClient.cloudMeta(id) != nil {
+            let local = Jobs.dir(id).appendingPathComponent("log.lammps")
+            if let text = try? String(contentsOf: local, encoding: .utf8) {   // fetched already
+                return text.split(separator: "\n").suffix(n).joined(separator: "\n")
+            }
+            let s = try HostedClient.fromSavedCredentials().status(id)
+            return (s.thermo_tail ?? ["(no thermo yet)"]).joined(separator: "\n") + "\n(live tail from the endpoint; the full log arrives with fetch_job)"
+        }
         if let h = Jobs.remoteHost(id) { return RemoteJobs.logTail(id, host: h, lines: n) }
         let log = Jobs.dir(id).appendingPathComponent("log.lammps")
         let alt = Jobs.dir(id).appendingPathComponent("stdout.log")
@@ -645,6 +680,11 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
             }
             return "\(label): \(dir)\n" + rows.joined(separator: "\n")
         }
+        if HostedClient.cloudMeta(id) != nil {
+            let res = Jobs.dir(id).appendingPathComponent("results").path
+            return listing(res, label: "fetched results") + "\n" + listing(Jobs.dir(id).path, label: "job bookkeeping")
+                 + (FileManager.default.fileExists(atPath: res) ? "" : "\n(hosted job — fetch_job downloads results when done)")
+        }
         if let h = Jobs.remoteHost(id) {
             return RemoteJobs.files(id, host: h) + "\n"
                  + listing(Jobs.dir(id).path, label: "local job bookkeeping")
@@ -656,6 +696,7 @@ func callTool(_ name: String, _ a: [String: Any]) throws -> String {
 
     case "cancel_job":
         guard let id = a["job_id"] as? String else { throw err("invalid arguments: job_id") }
+        if HostedClient.cloudMeta(id) != nil { return try HostedClient.fromSavedCredentials().cancel(id).summary }
         return try Jobs.cancel(id)
 
     case "run_lammps":
diff --git a/Tests/AppTests/HostedClientTests.swift b/Tests/AppTests/HostedClientTests.swift
new file mode 100644
index 0000000..8b7bb3d
--- /dev/null
+++ b/Tests/AppTests/HostedClientTests.swift
@@ -0,0 +1,53 @@
+import XCTest
+@testable import LAMMPSCore
+
+/// Offline pieces of the hosted-tier client. The wire protocol itself is exercised
+/// against hosted/mock/mock_endpoint.py (see hosted/README.md), not here.
+final class HostedClientTests: XCTestCase {
+    func testDeckTarExcludesArtifacts() throws {
+        let dir = FileManager.default.temporaryDirectory.appendingPathComponent("mde-deck-\(UUID().uuidString)")
+        try FileManager.default.createDirectory(at: dir.appendingPathComponent("results"), withIntermediateDirectories: true)
+        for name in ["in.lmp", "ffield.reax.X", "O2.data", "big.traj", "old.lammpstrj", "run.log", "sim.ckpt.a", "results/traj.lammpstrj"] {
+            try "x".write(to: dir.appendingPathComponent(name), atomically: true, encoding: .utf8)
+        }
+        let tarball = try HostedClient.tarDeck(dir)
+        let list = try HostedClient.run("/usr/bin/tar", ["-tzf", "-"], stdin: tarball)
+        let names = Set(String(decoding: list.out, as: UTF8.self).split(separator: "\n").map { $0.replacingOccurrences(of: "./", with: "") })
+        XCTAssertTrue(names.isSuperset(of: ["in.lmp", "ffield.reax.X", "O2.data"]))
+        for excluded in ["big.traj", "old.lammpstrj", "run.log", "sim.ckpt.a", "results/traj.lammpstrj"] {
+            XCTAssertFalse(names.contains(excluded), "\(excluded) should not be uploaded")
+        }
+        try? FileManager.default.removeItem(at: dir)
+    }
+
+    func testPrimaryTrajectoryPicksLargestDumpLikeFile() throws {
+        let dir = FileManager.default.temporaryDirectory.appendingPathComponent("mde-res-\(UUID().uuidString)")
+        try FileManager.default.createDirectory(at: dir, withIntermediateDirectories: true)
+        try String(repeating: "a", count: 10).write(to: dir.appendingPathComponent("small.xyz"), atomically: true, encoding: .utf8)
+        try String(repeating: "a", count: 1000).write(to: dir.appendingPathComponent("traj.lammpstrj"), atomically: true, encoding: .utf8)
+        try String(repeating: "a", count: 5000).write(to: dir.appendingPathComponent("log.lammps"), atomically: true, encoding: .utf8)
+        XCTAssertEqual(HostedClient.primaryTrajectory(in: dir)?.lastPathComponent, "traj.lammpstrj")
+        try? FileManager.default.removeItem(at: dir)
+    }
+
+    func testJobStatusSummaryAndTerminal() throws {
+        let json = """
+        {"id":"MDJOB-20260905-K3F9QZ","state":"done","gpu":"rtx4090","rate_usd_per_h":2.0,"billed_s":812,"cost_usd":0.4511,"exitcode":0}
+        """
+        let s = try JSONDecoder().decode(HostedJobStatus.self, from: Data(json.utf8))
+        XCTAssertTrue(s.isTerminal)
+        XCTAssertEqual(s.summary, "MDJOB-20260905-K3F9QZ: done on rtx4090  $0.4511 (812 s billed)  exit 0")
+        let q = try JSONDecoder().decode(HostedJobStatus.self, from: Data(#"{"id":"X","state":"queued","gpu":"any"}"#.utf8))
+        XCTAssertFalse(q.isTerminal)
+    }
+
+    func testCredentialsEnvOverrideEndpoint() {
+        let c = HostedCredentials(apiKey: "mde_abc", endpoint: nil)
+        // No env in the test runner → production endpoint.
+        if ProcessInfo.processInfo.environment["MDENGINE_HOSTED_URL"] == nil {
+            XCTAssertEqual(c.resolvedEndpoint, HostedCredentials.productionEndpoint)
+        }
+        XCTAssertEqual(HostedCredentials(apiKey: "mde_abc", endpoint: "http://127.0.0.1:8787/v1").resolvedEndpoint,
+                       ProcessInfo.processInfo.environment["MDENGINE_HOSTED_URL"] ?? "http://127.0.0.1:8787/v1")
+    }
+}
diff --git a/hosted/README.md b/hosted/README.md
index 4308634..fc9d1a2 100644
--- a/hosted/README.md
+++ b/hosted/README.md
@@ -12,4 +12,15 @@ python3 hosted/mock/mock_endpoint.py --port 8787 --data /tmp/mde-mock &      # k
 # pod:    set -a; . /tmp/mde-mock/launch.env; MDE_WORK=/tmp/pod/work LMP=/opt/homebrew/bin/lmp_serial docker/runner-gpu/runner.sh
 # client: GET /v1/jobs/{id} -> done; GET /v1/jobs/{id}/results -> download_url
 ```
+## Clients (GJOB-091) — one `HostedClient` in LAMMPSCore, three surfaces
+- CLI: `mdengine login mde_… [--endpoint URL]`, `mdengine run --gpu deck.in [--gpu-type any|rtx4090|a100] [--wall-hours H] [--no-wait]`,
+  `mdengine account`, `mdengine jobs`, `mdengine job  [--fetch|--cancel|--wait]`.
+- MCP: `submit_lammps host=cloud` (+ `gpu`, `wall_hours`); `job_status` / `job_log` / `job_files` / `cancel_job` / `fetch_job` all branch on the
+  local `job.json` carrying `"cloud": true`; `list_hosts` shows the balance.
+- App: File ▸ Run Accelerated… (⇧⌘R) and File ▸ Accelerated Runs (⇧⌘J) window with live thermo; a finished job's trajectory opens in the
+  viewer by itself; Settings ▸ Accelerated holds the key. `MDEngine --run-accelerated deck.in` submits from the command line.
+- Credentials: `$MDENGINE_API_KEY`, else `~/.mdengine/credentials` (0600). Dev: `$MDENGINE_HOSTED_URL` points at the mock,
+  `$MDENGINE_HOSTED_LAUNCH="{lmp} -in {input} -log log.lammps"` drops the KOKKOS flags for a CPU stand-in pod.
+- Verified 2026-09-05 against the mock from all three surfaces (submit → pod → done → results fetched → balance debited).
+
 Production endpoint (VPS + object storage + RunPod launcher) = GJOB-094; not in this repo yet.

From d9bd76d0d3aa65269ba76d12a3fe39686ea48d30 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 13:38:12 -0400
Subject: [PATCH 55/66] =?UTF-8?q?hosted:=20endpoint=20skeleton=20(GJOB-094?=
 =?UTF-8?q?/096)=20=E2=80=94=20hashed=20keys,=20/v1/me,=20instant-key=20/w?=
 =?UTF-8?q?elcome=20+=20Stripe=20webhook,=20admin=20CLI,=20Caddy/systemd/b?=
 =?UTF-8?q?ootstrap/deploy,=2019=20tests;=20CONTRACT:=20purchase=20flow=20?=
 =?UTF-8?q?+=20pod=20lifecycle?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 hosted/CONTRACT.md                            |  32 +
 hosted/README.md                              |   8 +-
 hosted/endpoint/README.md                     | 104 ++++
 .../__pycache__/mde_admin.cpython-314.pyc     | Bin 0 -> 13141 bytes
 .../__pycache__/mde_endpoint.cpython-314.pyc  | Bin 0 -> 66996 bytes
 hosted/endpoint/deploy/Caddyfile              |  29 +
 hosted/endpoint/deploy/bootstrap.sh           |  57 ++
 hosted/endpoint/deploy/deploy.sh              |  20 +
 hosted/endpoint/deploy/endpoint.env.example   |  26 +
 hosted/endpoint/deploy/mde-endpoint.service   |  27 +
 hosted/endpoint/mde_admin.py                  | 102 ++++
 hosted/endpoint/mde_endpoint.py               | 548 ++++++++++++++++++
 hosted/endpoint/test_endpoint.py              | 290 +++++++++
 13 files changed, 1242 insertions(+), 1 deletion(-)
 create mode 100644 hosted/endpoint/README.md
 create mode 100644 hosted/endpoint/__pycache__/mde_admin.cpython-314.pyc
 create mode 100644 hosted/endpoint/__pycache__/mde_endpoint.cpython-314.pyc
 create mode 100644 hosted/endpoint/deploy/Caddyfile
 create mode 100755 hosted/endpoint/deploy/bootstrap.sh
 create mode 100755 hosted/endpoint/deploy/deploy.sh
 create mode 100644 hosted/endpoint/deploy/endpoint.env.example
 create mode 100644 hosted/endpoint/deploy/mde-endpoint.service
 create mode 100644 hosted/endpoint/mde_admin.py
 create mode 100644 hosted/endpoint/mde_endpoint.py
 create mode 100644 hosted/endpoint/test_endpoint.py

diff --git a/hosted/CONTRACT.md b/hosted/CONTRACT.md
index 73a02a7..9e04850 100644
--- a/hosted/CONTRACT.md
+++ b/hosted/CONTRACT.md
@@ -63,6 +63,38 @@ Runner sequence: boot → GET job → download + untar to `/work` → `timeout w
 thread) → tar `work/ log.lammps exitcode` → PUT results → POST done → exit 0. Any failure → POST done
 with nonzero exitcode and `error`. Pod never needs inbound network, ssh, or a public IP.
 
+## Purchase flow — instant credit, no human in the loop (GJOB-096, "the RunPod way", 2026-09-06)
+Rule: a buyer is running within minutes of paying, like adding credits on RunPod. Nobody waits for an email.
+- **First purchase** (no key yet): Stripe Payment Link → after payment Stripe REDIRECTS to
+  `GET /welcome?session_id={CHECKOUT_SESSION_ID}` → endpoint fetches the Checkout Session from Stripe
+  (secret key, server-side), verifies `payment_status=paid`, creates a key, credits `amount_total` at
+  the pack's GPU-hours, shows the key ONCE with the exact `mdengine login mde_…` line + app instructions.
+  Idempotent on `session_id` (revisit shows "already issued; check your email/CLI").
+- **Top-up** (has key): CLI `mdengine account --buy` / app "Buy credits" open the Payment Link with
+  `?client_reference_id=&prefilled_email=` → the same session handler credits THAT key.
+  The welcome page then says "credited to your existing key" and shows the new balance.
+- **Webhook** `POST /v1/stripe/webhook` (`checkout.session.completed`, signature verified) runs the
+  same idempotent handler — source of truth if the buyer closes the tab before the redirect.
+- Ledger table `credits(session_id PK, key_id, usd, gpu_s, created)`; key balance = Σcredits − Σbilled.
+- Email of the key = fallback, not the path (no mail infra on day 1; Stripe's receipt goes out anyway).
+- Pack → GPU-hours map lives in the endpoint config, keyed by Stripe price id (Starter 12.5 h, Lab 50 h,
+  Group 275 h). Coupon-discounted payments still grant the full pack hours (price id decides, not amount).
+
+## Pod lifecycle — no orphan ever bills (GJOB-099)
+Invariant: **a pod exists only while a job is in `launching`/`running`.** The `/done → terminate`
+path above is the happy path, not the guarantee. Three independent enforcers, any one sufficient:
+1. **Endpoint reaper** (cron, every 5 min, idempotent): list every pod on the account; terminate any
+   whose `pod_id` maps to a terminal job, maps to no job, or has `age > wall_limit_s + 20 min`.
+   Retries with backoff; a pod that survives 3 reaper passes pages arvand. Also runs at endpoint boot,
+   so an endpoint outage cannot leave orphans behind it.
+2. **`pod_lost` kills the lost pod** before relaunching — the relaunch never adds a second pod.
+3. **Pod-side TTL**: `start.sh` runs the runner under `timeout $((wall_limit_s + 600))`; on runner
+   exit (any code) it POSTs `/done` if not already sent, then **stops its own container** — the pod is
+   dead-weight from then on and the reaper's job is only to clear the billing shell. Pods never hold an
+   account API key (a job token can't delete pods by design), so pod-side self-delete is not an option.
+Why this section exists: RUN-022 (research, 2026-09-05/06) ran on a hand-launched pod whose only
+terminator was a human; the human left for a day and $13 of credit sat one script away from zero.
+
 ## Billing (GJOB-095)
 `billed_s` runs from `running` to terminal state. Launch/pull overhead not billed. Rate by `gpu`
 from the endpoint's rate table (re-derived after the A100 test, GJOB-092). Refund on `pod_lost` past
diff --git a/hosted/README.md b/hosted/README.md
index fc9d1a2..c10a5a3 100644
--- a/hosted/README.md
+++ b/hosted/README.md
@@ -23,4 +23,10 @@ python3 hosted/mock/mock_endpoint.py --port 8787 --data /tmp/mde-mock &      # k
   `$MDENGINE_HOSTED_LAUNCH="{lmp} -in {input} -log log.lammps"` drops the KOKKOS flags for a CPU stand-in pod.
 - Verified 2026-09-05 against the mock from all three surfaces (submit → pod → done → results fetched → balance debited).
 
-Production endpoint (VPS + object storage + RunPod launcher) = GJOB-094; not in this repo yet.
+## Production endpoint (GJOB-094) — `endpoint/`
+`endpoint/mde_endpoint.py` is the real service, evolved from the mock with the same routes and JSON shapes: hashed API
+keys, a credit ledger (balance = credits - billed), `GET /v1/health`, the Stripe purchase flow (`/welcome` redirect +
+signed webhook, idempotent on the Checkout Session), and job submission gated behind `MDE_RUNNERS_OPEN=1`. Operator CLI
+`endpoint/mde_admin.py`, tests `endpoint/test_endpoint.py`, and `endpoint/deploy/` (Caddy TLS, systemd, Ubuntu 24.04
+bootstrap, deploy script). Ops notes in `endpoint/README.md`. Still to come there: RunPod launcher + reaper and
+object-storage presigned URLs. The mock stays as the offline dev loop.
diff --git a/hosted/endpoint/README.md b/hosted/endpoint/README.md
new file mode 100644
index 0000000..c1e5a39
--- /dev/null
+++ b/hosted/endpoint/README.md
@@ -0,0 +1,104 @@
+# MDEngine hosted endpoint — service + ops notes
+
+Production implementation of `../CONTRACT.md` v1, evolved from `../mock/mock_endpoint.py` (same routes and
+JSON shapes, so the CLI/MCP/app clients verified against the mock work unchanged). Python 3.12 stdlib only,
+sqlite, one process behind Caddy.
+
+```
+mde_endpoint.py      the service           mde_admin.py        operator CLI (same sqlite)
+test_endpoint.py     unittest, fake Stripe deploy/              Caddyfile, systemd unit, bootstrap, deploy, env example
+```
+
+## Run locally
+```
+cat > /tmp/mde.env <` with signed URLs. |
+| `MDE_BIND` | listener, default `127.0.0.1:8080` (Caddy fronts it). |
+| `MDE_PUBLIC_URL` | scheme+host clients and pods can reach; embedded in upload/download URLs. |
+| `STRIPE_SECRET_KEY` | used server-side to fetch Checkout Sessions (`/welcome` and the webhook). |
+| `STRIPE_WEBHOOK_SECRET` | signing secret of the `checkout.session.completed` webhook endpoint. |
+| `MDE_PACKS` | `price_id:usd:gpu_hours,...` — the price id decides the hours credited. |
+| `MDE_RATES` | `gpu:usd_per_hour,...`; default `any:2,rtx4090:2`. Credited usd = hours x rate("any"). |
+| `MDE_RUNNERS_OPEN` | `1` opens job submission; anything else returns 503 `gpu_runners_open_soon`. |
+| `MDE_ADMIN_TOKEN` | optional bearer for `GET /v1/admin/stats`; unset disables the route. |
+
+Logs are one JSON object per line on stdout (`journalctl -u mde-endpoint -f`). Full API keys, job tokens and
+Stripe secrets never appear in logs or in the database (keys are stored as sha256; `key_id` = first 8 hex).
+
+## Routes
+Client (Bearer `mde_...`): `GET /v1/me`, `POST /v1/jobs`, `POST /v1/jobs/{id}/start`, `GET /v1/jobs[?limit=&cursor=]`,
+`GET /v1/jobs/{id}`, `GET /v1/jobs/{id}/results`, `DELETE /v1/jobs/{id}` — shapes per `../CONTRACT.md`.
+Pod (Bearer `jt_...`, minted at `start`, invalidated at any terminal state): `GET /internal/jobs/{id}`,
+`POST /internal/jobs/{id}/heartbeat`, `POST /internal/jobs/{id}/done`.
+Blobs: `PUT|GET /blob/.in.tar.gz|.out.tar.gz?exp=&sig=` (HMAC-signed, stands in for presigned object storage; 2 GB cap, streamed to disk).
+Public: `GET /v1/health` -> `{"ok":true,"version":"...","runners":"open|closed"}`; `GET /welcome?session_id=`;
+`POST /v1/stripe/webhook`.
+
+### Purchase flow
+1. Stripe Payment Link redirects to `/welcome?session_id={CHECKOUT_SESSION_ID}`. The endpoint fetches the session
+   (`expand[]=line_items`), requires `payment_status=paid`, maps the price id through `MDE_PACKS`, and:
+   - `client_reference_id` equal to an existing `key_id` -> credits that key, page shows the new balance;
+   - otherwise creates a key, credits it, shows the full key once with the `mdengine login mde_...` line and app steps.
+2. The webhook runs the same handler. Both are idempotent on `session_id` (primary key of `credits`).
+3. If the webhook lands before the buyer's browser does, the new key is parked in `pending_keys` and revealed on the
+   first `/welcome` visit, then deleted. Unclaimed entries are purged after 7 days; `mde-admin pending` lists them and
+   `mde-admin pending --reveal ` prints one for manual delivery (the only path where a plaintext key rests in
+   the database, and only until it is shown).
+4. Coupon-discounted payments grant the full pack hours. An unknown price id is honored at `amount_total` / rate and
+   logged as `pack.unknown_price`.
+
+Balance = sum(`credits.usd`) - sum(billed job cost). Jobs with `error` in `pod_lost`/`no_capacity` cost nothing;
+cancelled jobs bill to cancel time; running jobs bill live.
+
+## Deploy (Ubuntu 24.04, Caddy TLS, systemd)
+```
+deploy/deploy.sh root@HOST                  # rsync + bootstrap.sh + restart + https health check
+ssh root@HOST  'vi /etc/mde/endpoint.env && systemctl restart mde-endpoint'   # first time: fill the env file
+ssh root@HOST   mde-admin stats
+```
+`bootstrap.sh` is idempotent: apt update, unattended-upgrades, ufw 22/80/443, user `mde`, Caddy from its apt repo,
+`/opt/mde` (code), `/var/lib/mde` (state, owned by `mde`), `/etc/mde` (env, root:mde 0640), both services enabled.
+It copies no secrets; an example env file is placed only if none exists. DNS for the hostname in `deploy/Caddyfile`
+must point at the box before Caddy can obtain its certificate. The unit runs with `ProtectSystem=strict`; the only
+writable path is `/var/lib/mde`.
+
+Back up `/var/lib/mde/mde.sqlite` (it is the ledger): `sqlite3 /var/lib/mde/mde.sqlite ".backup /root/mde-$(date +%F).sqlite"`
+or continuous replication with litestream.
+
+## Operations
+- **Open the runners**: set `MDE_RUNNERS_OPEN=1` in the env file, `systemctl restart mde-endpoint`, confirm
+  `curl https://HOST/v1/health` says `"runners":"open"`. Setting it back to `0` closes submission without touching
+  balances (403/503 happen after auth and balance checks, so `mdengine account` keeps working).
+- **Rotate the webhook secret**: in Stripe, add a second webhook endpoint (or roll the secret) for
+  `checkout.session.completed` -> `https://HOST/v1/stripe/webhook`; put the new `whsec_` in the env file; restart;
+  send a test event from the Stripe dashboard and check `journalctl` for `credit.*`/`webhook.bad_signature`; delete the old
+  endpoint. A bad signature returns 400 and Stripe retries, so a short overlap loses nothing.
+- **Rotate the Stripe secret key**: replace `STRIPE_SECRET_KEY`, restart. Only session reads are needed
+  (a restricted key with `checkout_sessions: read` works).
+- **Issue a key by hand**: `mde-admin key new --email E --credit 25 [--label L]` (prints the key once);
+  top up: `mde-admin credit add --key KEYID --usd 50`; inspect: `mde-admin key list`, `mde-admin ledger [--key KEYID]`, `mde-admin stats`.
+- **Replace a lost key**: create a new key with `key new --credit 0`, then `credit add` the old balance and note the
+  old key id in `--label`. Old keys cannot be recovered from their hash.
+- **Pod stand-in before the launcher exists**: `start` writes `/var/lib/mde/launch.env` (`MDE_ENDPOINT`, `MDE_JOB_ID`,
+  `MDE_JOB_TOKEN`) for a hand-run `docker/runner-gpu/runner.sh`; the RunPod launcher replaces this.
+
+## Not in this skeleton (tracked in `../CONTRACT.md`)
+RunPod pod launcher and the pod reaper; presigned object-storage (R2) URLs — blobs live on the box behind signed URLs;
+`launching` timeout / DC fallback (`failed:no_capacity`); automatic relaunch on `pod_lost` (attempt 2) — the watchdog
+marks the job `failed:pod_lost` and does not bill it.
diff --git a/hosted/endpoint/__pycache__/mde_admin.cpython-314.pyc b/hosted/endpoint/__pycache__/mde_admin.cpython-314.pyc
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za@;&2; exit 1; }
+HERE=$(cd "$(dirname "$0")" && pwd); SRC=$(dirname "$HERE")
+export DEBIAN_FRONTEND=noninteractive
+
+echo "== packages"
+apt-get update -q
+apt-get install -y -q python3 sqlite3 ufw unattended-upgrades debian-keyring debian-archive-keyring apt-transport-https curl gnupg rsync
+dpkg-reconfigure -f noninteractive unattended-upgrades
+
+echo "== firewall"
+ufw --force default deny incoming >/dev/null
+ufw --force default allow outgoing >/dev/null
+ufw allow 22/tcp >/dev/null; ufw allow 80/tcp >/dev/null; ufw allow 443/tcp >/dev/null
+ufw --force enable >/dev/null
+ufw status | head -5
+
+echo "== caddy (official apt repo)"
+if ! command -v caddy >/dev/null; then
+  curl -1sLf 'https://dl.cloudsmith.io/public/caddy/stable/gpg.key' | gpg --dearmor -o /usr/share/keyrings/caddy-stable-archive-keyring.gpg --yes
+  curl -1sLf 'https://dl.cloudsmith.io/public/caddy/stable/debian.deb.txt' > /etc/apt/sources.list.d/caddy-stable.list
+  apt-get update -q && apt-get install -y -q caddy
+fi
+
+echo "== user + dirs"
+id mde >/dev/null 2>&1 || useradd --system --home /var/lib/mde --shell /usr/sbin/nologin mde
+install -d -o root -g root -m 755 /opt/mde
+install -d -o mde -g mde -m 750 /var/lib/mde /var/lib/mde/blobs
+install -d -o root -g mde -m 750 /etc/mde
+install -d -o caddy -g caddy -m 755 /var/log/caddy 2>/dev/null || true
+
+echo "== files"
+install -o root -g root -m 755 "$SRC/mde_endpoint.py" /opt/mde/mde_endpoint.py
+install -o root -g root -m 755 "$SRC/mde_admin.py" /opt/mde/mde_admin.py
+ln -sf /opt/mde/mde_admin.py /usr/local/bin/mde-admin
+install -o root -g root -m 644 "$HERE/mde-endpoint.service" /etc/systemd/system/mde-endpoint.service
+install -o root -g root -m 644 "$HERE/Caddyfile" /etc/caddy/Caddyfile
+if [ ! -f /etc/mde/endpoint.env ]; then
+  install -o root -g mde -m 640 "$HERE/endpoint.env.example" /etc/mde/endpoint.env
+  echo "!! /etc/mde/endpoint.env is the EXAMPLE — fill in the real values, then: systemctl restart mde-endpoint"
+fi
+python3 -m py_compile /opt/mde/mde_endpoint.py /opt/mde/mde_admin.py
+
+echo "== services"
+systemctl daemon-reload
+systemctl enable --now caddy >/dev/null
+systemctl enable mde-endpoint >/dev/null
+systemctl restart mde-endpoint
+caddy validate --config /etc/caddy/Caddyfile >/dev/null && systemctl reload caddy || systemctl restart caddy
+sleep 1
+systemctl is-active mde-endpoint caddy
+curl -fsS http://127.0.0.1:8080/v1/health && echo
+echo "== done"
diff --git a/hosted/endpoint/deploy/deploy.sh b/hosted/endpoint/deploy/deploy.sh
new file mode 100755
index 0000000..850aebf
--- /dev/null
+++ b/hosted/endpoint/deploy/deploy.sh
@@ -0,0 +1,20 @@
+#!/usr/bin/env bash
+# Deploy the endpoint from a workstation:  deploy/deploy.sh root@HOST [PUBLIC_HOSTNAME]
+# rsyncs mde_endpoint.py + mde_admin.py + deploy/ to the host, runs bootstrap.sh (idempotent),
+# restarts the service, and checks https://PUBLIC_HOSTNAME/v1/health. Copies no secrets.
+set -euo pipefail
+TARGET=${1:?usage: deploy.sh root@HOST [PUBLIC_HOSTNAME]}
+PUBLIC=${2:-api.forcefieldsilicon.com}
+HERE=$(cd "$(dirname "$0")" && pwd); SRC=$(dirname "$HERE")
+STAGE=/root/mde-deploy
+
+python3 -m py_compile "$SRC/mde_endpoint.py" "$SRC/mde_admin.py"
+( cd "$SRC" && python3 test_endpoint.py -q ) || { echo "tests failed; not deploying" >&2; exit 1; }
+
+rsync -az --delete --exclude '__pycache__' --exclude '*.pyc' \
+  "$SRC/mde_endpoint.py" "$SRC/mde_admin.py" "$SRC/deploy" "$TARGET:$STAGE/"
+ssh "$TARGET" "bash $STAGE/deploy/bootstrap.sh && systemctl restart mde-endpoint && sleep 1 && journalctl -u mde-endpoint -n 3 --no-pager"
+
+echo "== public health"
+curl -fsS --max-time 15 "https://$PUBLIC/v1/health" && echo || {
+  echo "public health check failed: DNS for $PUBLIC not pointing here yet, or Caddy still fetching its certificate (journalctl -u caddy)" >&2; exit 2; }
diff --git a/hosted/endpoint/deploy/endpoint.env.example b/hosted/endpoint/deploy/endpoint.env.example
new file mode 100644
index 0000000..4533acd
--- /dev/null
+++ b/hosted/endpoint/deploy/endpoint.env.example
@@ -0,0 +1,26 @@
+# /etc/mde/endpoint.env — read by systemd (EnvironmentFile) and by mde_admin.py.
+# chmod 0640, owner root:mde. Never commit a filled-in copy.
+
+# Storage (inside /var/lib/mde, which the service unit can write).
+MDE_DB=/var/lib/mde/mde.sqlite
+MDE_BLOBS=/var/lib/mde/blobs
+
+# Listener (Caddy proxies to it) and the URL clients/pods can reach (used in blob URLs).
+MDE_BIND=127.0.0.1:8080
+MDE_PUBLIC_URL=https://api.forcefieldsilicon.com
+
+# Stripe (Dashboard ▸ Developers). Restricted key with checkout_sessions:read is enough for the secret key.
+STRIPE_SECRET_KEY=sk_live_...
+STRIPE_WEBHOOK_SECRET=whsec_...
+
+# Packs: ::, comma separated. The price id decides the hours.
+MDE_PACKS=price_xxx:25:12.5,price_yyy:100:50,price_zzz:500:275
+
+# Rate table, $/GPU-hour by gpu name. Default when unset: any:2,rtx4090:2
+MDE_RATES=any:2,rtx4090:2
+
+# Job submission is refused with 503 gpu_runners_open_soon until this is exactly 1.
+MDE_RUNNERS_OPEN=0
+
+# Optional: bearer token for GET /v1/admin/stats. Leave empty to disable the route.
+MDE_ADMIN_TOKEN=
diff --git a/hosted/endpoint/deploy/mde-endpoint.service b/hosted/endpoint/deploy/mde-endpoint.service
new file mode 100644
index 0000000..584ebb7
--- /dev/null
+++ b/hosted/endpoint/deploy/mde-endpoint.service
@@ -0,0 +1,27 @@
+[Unit]
+Description=MDEngine hosted endpoint (api)
+After=network-online.target
+Wants=network-online.target
+
+[Service]
+Type=simple
+User=mde
+Group=mde
+EnvironmentFile=/etc/mde/endpoint.env
+WorkingDirectory=/opt/mde
+ExecStart=/usr/bin/python3 /opt/mde/mde_endpoint.py
+Restart=always
+RestartSec=2
+# Hardening: the service only needs its state dir and loopback.
+NoNewPrivileges=yes
+ProtectSystem=strict
+ProtectHome=yes
+PrivateTmp=yes
+ReadWritePaths=/var/lib/mde
+UMask=0077
+StandardOutput=journal
+StandardError=journal
+SyslogIdentifier=mde-endpoint
+
+[Install]
+WantedBy=multi-user.target
diff --git a/hosted/endpoint/mde_admin.py b/hosted/endpoint/mde_admin.py
new file mode 100644
index 0000000..770cd61
--- /dev/null
+++ b/hosted/endpoint/mde_admin.py
@@ -0,0 +1,102 @@
+#!/usr/bin/env python3
+"""Operator CLI for the MDEngine hosted endpoint. Same sqlite file as mde_endpoint.py; stdlib only.
+
+  mde_admin.py key new --email E --credit USD [--label L]   # prints the full key ONCE
+  mde_admin.py key list
+  mde_admin.py credit add --key KEYID --usd X [--note TEXT]
+  mde_admin.py ledger [--key KEYID]
+  mde_admin.py stats
+  mde_admin.py pending [--reveal SESSION_ID]                 # keys bought via webhook, not yet shown
+
+DB path: --db, else $MDE_DB, else the value in --env-file / /etc/mde/endpoint.env.
+"""
+import argparse, os, secrets, sys
+sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
+import mde_endpoint as E
+
+OPEN = []
+
+def open_db(a):
+    E.load_env_file(a.env_file)
+    path = a.db or os.environ.get("MDE_DB")
+    if not path: sys.exit("no db: pass --db or set MDE_DB (or --env-file)")
+    db = E.DB(path); OPEN.append(db)
+    return db, E.Config()
+
+def rate(cfg): return cfg.rates.get("any", 2.0)
+
+def cmd_key_new(a):
+    db, cfg = open_db(a)
+    full, kid = db.create_key(email=a.email, label=a.label)
+    if a.credit:
+        db.add_credit("admin-" + secrets.token_hex(6), kid, a.credit, a.credit / rate(cfg) * 3600, "admin")
+    print(f"key_id  {kid}\nemail   {a.email}\nbalance ${db.balance(kid):.2f}\n\n{full}\n\n(shown once; only the hash is stored)  mdengine login {full}")
+    E.log("admin.key_new", key_id=kid, usd=a.credit, has_email=bool(a.email))
+
+def cmd_key_list(a):
+    db, _ = open_db(a)
+    print(f"{'key_id':<10}{'balance':>10}  {'created':<21}{'email':<32}label")
+    for k in db.q("select * from keys order by created"):
+        print(f"{k['key_id']:<10}{db.balance(k['key_id']):>10.2f}  {k['created']:<21}{(k['email'] or '-'):<32}{k['label'] or ''}")
+
+def cmd_credit_add(a):
+    db, cfg = open_db(a)
+    if not db.key_by_id(a.key): sys.exit(f"no key {a.key}")
+    sid = "admin-" + secrets.token_hex(6)
+    db.add_credit(sid, a.key, a.usd, a.usd / rate(cfg) * 3600, a.note or "admin")
+    print(f"{sid}: +${a.usd:.2f} -> key {a.key} balance ${db.balance(a.key):.2f}")
+    E.log("admin.credit_add", key_id=a.key, usd=a.usd, session=sid)
+
+def cmd_ledger(a):
+    db, _ = open_db(a)
+    where, args = ("where key_id=?", (a.key,)) if a.key else ("", ())
+    print("-- credits")
+    for c in db.q(f"select * from credits {where} order by created", *args):
+        print(f"{c['created']}  {c['key_id']}  +${c['usd']:>8.2f}  {c['gpu_s']/3600:>7.2f} h  {c['price_id'] or '-':<32} {c['session_id']}")
+    print("-- billed jobs")
+    for j in db.q(f"select * from jobs {where} order by created", *args):
+        if j["state"] in ("created", "uploaded", "queued", "launching"): continue
+        print(f"{j['created']}  {j['key_id']}  -${E.job_cost(j):>8.4f}  {E.billed_seconds(j):>7d} s  {j['state']:<10} {j['error'] or '':<12} {j['id']}")
+
+def cmd_stats(a):
+    db, cfg = open_db(a)
+    keys = db.one("select count(*) n from keys")["n"]
+    credits = db.one("select coalesce(sum(usd),0) s, count(*) n from credits")
+    billed = sum(E.job_cost(j) for j in db.q("select * from jobs where state not in ('created','uploaded','queued','launching')"))
+    print(f"keys           {keys}\ncredit rows    {credits['n']}\ncredited usd   {credits['s']:.2f}\nbilled usd     {billed:.4f}\noutstanding    {credits['s']-billed:.2f}")
+    for r in db.q("select state, count(*) n from jobs group by state order by state"): print(f"jobs {r['state']:<10} {r['n']}")
+    print(f"pending keys   {db.one('select count(*) n from pending_keys')['n']}\nrunners        {'open' if cfg.runners_open else 'closed'}\nrates          {cfg.rates}\npacks          {len(cfg.packs)}")
+
+def cmd_pending(a):
+    db, _ = open_db(a)
+    if a.reveal:
+        p = db.one("select * from pending_keys where session_id=?", a.reveal)
+        if not p: sys.exit("no pending key for that session")
+        k = db.key_by_id(p["key_id"])
+        print(f"key_id {p['key_id']}  email {k['email'] if k else '-'}\n\n{p['full_key']}\n")
+        if not a.keep: db.x("delete from pending_keys where session_id=?", a.reveal); print("(removed from pending; deliver it now)")
+        E.log("admin.pending_reveal", key_id=p["key_id"], session=a.reveal)
+        return
+    rows = db.q("select p.*, k.email from pending_keys p left join keys k on k.key_id=p.key_id order by p.created")
+    if not rows: print("no pending keys"); return
+    for p in rows: print(f"{p['created']}  {p['key_id']}  {p['email'] or '-':<32} {p['session_id']}")
+
+def main(argv=None):
+    ap = argparse.ArgumentParser(description=__doc__.split("\n")[0])
+    ap.add_argument("--db"); ap.add_argument("--env-file", default=os.environ.get("MDE_ENV_FILE", "/etc/mde/endpoint.env"))
+    sub = ap.add_subparsers(dest="cmd", required=True)
+    key = sub.add_parser("key").add_subparsers(dest="sub", required=True)
+    n = key.add_parser("new"); n.add_argument("--email", required=True); n.add_argument("--credit", type=float, default=0.0); n.add_argument("--label"); n.set_defaults(f=cmd_key_new)
+    key.add_parser("list").set_defaults(f=cmd_key_list)
+    cr = sub.add_parser("credit").add_subparsers(dest="sub", required=True)
+    c = cr.add_parser("add"); c.add_argument("--key", required=True); c.add_argument("--usd", type=float, required=True); c.add_argument("--note"); c.set_defaults(f=cmd_credit_add)
+    l = sub.add_parser("ledger"); l.add_argument("--key"); l.set_defaults(f=cmd_ledger)
+    sub.add_parser("stats").set_defaults(f=cmd_stats)
+    p = sub.add_parser("pending"); p.add_argument("--reveal", metavar="SESSION_ID"); p.add_argument("--keep", action="store_true"); p.set_defaults(f=cmd_pending)
+    a = ap.parse_args(argv)
+    try: a.f(a)
+    finally:
+        while OPEN: OPEN.pop().c.close()
+
+if __name__ == "__main__":
+    main()
diff --git a/hosted/endpoint/mde_endpoint.py b/hosted/endpoint/mde_endpoint.py
new file mode 100644
index 0000000..5ef5953
--- /dev/null
+++ b/hosted/endpoint/mde_endpoint.py
@@ -0,0 +1,548 @@
+#!/usr/bin/env python3
+"""MDEngine hosted endpoint (hosted/CONTRACT.md v1). Python 3.12 stdlib only.
+
+Evolved from hosted/mock/mock_endpoint.py: same routes and JSON shapes for the client-facing
+(/v1/*), blob (/blob/*), and pod-facing (/internal/*) APIs, plus:
+
+  * API keys stored as sha256 hashes only (table `keys`); balance derived from a credit ledger
+    (table `credits`) minus billed job cost -- there is no mutable balance column.
+  * GET  /v1/health                        liveness + whether GPU runners are open
+  * GET  /welcome?session_id=...           Stripe Checkout redirect target: issue/credit a key
+  * POST /v1/stripe/webhook                checkout.session.completed backstop (same handler)
+  * Job submission gated by MDE_RUNNERS_OPEN=1 (auth + balance still checked while closed).
+
+Runs behind Caddy (TLS) on 127.0.0.1:8080 under systemd; see deploy/ and README.md.
+
+  python3 mde_endpoint.py --env-file /etc/mde/endpoint.env
+"""
+import argparse, hashlib, hmac, json, os, secrets, sqlite3, sys, threading, time, urllib.error, urllib.parse, urllib.request
+from http.server import BaseHTTPRequestHandler, ThreadingHTTPServer
+from urllib.parse import urlparse, parse_qs
+
+VERSION = "0.1.0"
+STATES = "created uploaded queued launching running uploading done failed cancelled".split()
+TERMINAL = ("done", "failed", "cancelled")
+NOT_BILLED_ERRORS = ("pod_lost", "no_capacity")
+MAX_BLOB = 2_000_000_000            # 2 GB tarball cap (CONTRACT.md)
+BLOB_TTL_S = 7 * 86400              # signed blob URLs stay valid for a week (results linger)
+HEARTBEAT_LOST_S = 120              # 30 s heartbeat, 3 missed -> pod_lost
+PENDING_KEY_TTL_S = 7 * 86400       # unshown keys from webhook-first purchases are purged after this
+STRIPE_TOLERANCE_S = 300
+
+# ----------------------------------------------------------------------------- helpers
+
+def now(): return time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime())
+def parse_ts(s): return time.mktime(time.strptime(s, "%Y-%m-%dT%H:%M:%SZ")) - time.timezone if s else None
+def job_id(): return "MDJOB-%s-%s" % (time.strftime("%Y%m%d", time.gmtime()), secrets.token_hex(3).upper())
+def sha256(s): return hashlib.sha256(s.encode() if isinstance(s, str) else s).hexdigest()
+
+def log(ev, **kw):
+    """One JSON line per event on stdout (journald). Never pass full keys or secrets."""
+    rec = {"ts": now(), "ev": ev}; rec.update(kw)
+    print(json.dumps(rec, separators=(",", ":"), default=str), flush=True)
+
+def new_api_key():
+    """Returns (full_key, key_id, key_hash). Only key_id/key_hash are ever stored."""
+    full = "mde_" + secrets.token_hex(16); h = sha256(full); return full, h[:8], h
+
+def load_env_file(path):
+    if not path or not os.path.exists(path): return
+    with open(path) as fh:
+        for line in fh:
+            line = line.strip()
+            if not line or line.startswith("#") or "=" not in line: continue
+            k, v = line.split("=", 1); v = v.strip()
+            if len(v) >= 2 and v[0] == v[-1] and v[0] in "\"'": v = v[1:-1]
+            os.environ.setdefault(k.strip(), v)
+
+def parse_packs(s):
+    """MDE_PACKS="price_xxx:25:12.5,price_yyy:100:50" -> {price_id: (usd, gpu_hours)}"""
+    out = {}
+    for item in (s or "").split(","):
+        item = item.strip()
+        if not item: continue
+        pid, usd, hours = item.split(":"); out[pid] = (float(usd), float(hours))
+    return out
+
+def parse_rates(s):
+    if not s: return {"any": 2.0, "rtx4090": 2.0}
+    return {k.strip(): float(v) for k, v in (kv.split(":") for kv in s.split(",") if kv.strip())}
+
+class Config:
+    def __init__(self, env=None):
+        e = env if env is not None else os.environ
+        self.db = e.get("MDE_DB", "/var/lib/mde/mde.sqlite")
+        self.blobs = e.get("MDE_BLOBS", "/var/lib/mde/blobs")
+        self.bind = e.get("MDE_BIND", "127.0.0.1:8080")
+        self.public_url = e.get("MDE_PUBLIC_URL", "").rstrip("/")   # what clients/pods can reach, e.g. https://api.example.com
+        self.stripe_secret = e.get("STRIPE_SECRET_KEY", "")
+        self.webhook_secret = e.get("STRIPE_WEBHOOK_SECRET", "")
+        self.packs = parse_packs(e.get("MDE_PACKS", ""))
+        self.rates = parse_rates(e.get("MDE_RATES", ""))
+        self.runners_open = e.get("MDE_RUNNERS_OPEN", "") == "1"
+        self.admin_token = e.get("MDE_ADMIN_TOKEN", "")
+        self.brand = "ForceField Silicon / MDEngine"
+
+# ----------------------------------------------------------------------------- storage
+
+SCHEMA = """
+create table if not exists keys(key_id text primary key, key_hash text unique not null, email text,
+  created text not null, label text);
+create table if not exists credits(session_id text primary key, key_id text not null, usd real not null,
+  gpu_s integer not null, price_id text, created text not null);
+create table if not exists jobs(id text primary key, key_id text not null, token_hash text, spec text not null,
+  state text not null, created text not null, started text, finished text, gpu text, rate real,
+  billed_s integer default 0, thermo text default '[]', exitcode integer, error text, attempt integer default 1,
+  last_hb real);
+create table if not exists pending_keys(session_id text primary key, key_id text not null, full_key text not null,
+  created text not null);
+create table if not exists meta(k text primary key, v text not null);
+create index if not exists jobs_key on jobs(key_id, created);
+create index if not exists credits_key on credits(key_id);
+"""
+
+class DB:
+    """sqlite wrapper shared by the service and the admin CLI. All access under one RLock."""
+    def __init__(self, path):
+        os.makedirs(os.path.dirname(os.path.abspath(path)) or ".", exist_ok=True)
+        self.lock = threading.RLock()
+        self.c = sqlite3.connect(path, check_same_thread=False, timeout=10)
+        self.c.row_factory = sqlite3.Row
+        with self.lock:
+            self.c.execute("pragma journal_mode=wal"); self.c.executescript(SCHEMA)
+            if not self.meta("blob_secret"): self.set_meta("blob_secret", secrets.token_hex(32))
+
+    def q(self, sql, *args):
+        with self.lock: return self.c.execute(sql, args).fetchall()
+    def one(self, sql, *args):
+        with self.lock: return self.c.execute(sql, args).fetchone()
+    def x(self, sql, *args):
+        with self.lock: self.c.execute(sql, args); self.c.commit()
+    def meta(self, k):
+        r = self.one("select v from meta where k=?", k); return r["v"] if r else None
+    def set_meta(self, k, v): self.x("insert or replace into meta(k,v) values(?,?)", k, v)
+
+    # keys
+    def key_by_hash(self, h): return self.one("select * from keys where key_hash=?", h)
+    def key_by_id(self, kid): return self.one("select * from keys where key_id=?", kid)
+    def create_key(self, email=None, label=None):
+        full, kid, h = new_api_key()
+        self.x("insert into keys(key_id,key_hash,email,created,label) values(?,?,?,?,?)", kid, h, email, now(), label)
+        return full, kid
+
+    # ledger
+    def add_credit(self, session_id, key_id, usd, gpu_s, price_id):
+        """Idempotent on session_id. Returns True if inserted, False if it already existed."""
+        with self.lock:
+            if self.one("select 1 from credits where session_id=?", session_id): return False
+            self.x("insert into credits(session_id,key_id,usd,gpu_s,price_id,created) values(?,?,?,?,?,?)",
+                   session_id, key_id, float(usd), int(gpu_s), price_id, now())
+            return True
+
+    def billed_usd(self, key_id):
+        total = 0.0
+        for j in self.q("select * from jobs where key_id=? and state not in ('created','uploaded','queued','launching')", key_id):
+            total += job_cost(j)
+        return total
+
+    def credited_usd(self, key_id):
+        r = self.one("select coalesce(sum(usd),0) s from credits where key_id=?", key_id); return float(r["s"])
+
+    def balance(self, key_id): return round(self.credited_usd(key_id) - self.billed_usd(key_id), 6)
+
+    # jobs
+    def job(self, jid): return self.one("select * from jobs where id=?", jid)
+    def set_job(self, jid, **kw):
+        cols = ", ".join(f"{k}=?" for k in kw); self.x(f"update jobs set {cols} where id=?", *kw.values(), jid)
+
+def billed_seconds(j):
+    """Live seconds for a running job; stored value otherwise."""
+    if j["state"] == "running" and j["started"]:
+        return max(int(time.time() - parse_ts(j["started"])), j["billed_s"] or 0)
+    return j["billed_s"] or 0
+
+def job_cost(j):
+    if j["error"] in NOT_BILLED_ERRORS: return 0.0
+    return round(billed_seconds(j) * (j["rate"] or 0) / 3600, 6)
+
+def status(j):
+    spec = json.loads(j["spec"]); billed = billed_seconds(j)
+    return {"id": j["id"], "state": j["state"], "states": "|".join(STATES), "created": j["created"],
+            "started": j["started"], "finished": j["finished"], "gpu": j["gpu"], "rate_usd_per_h": j["rate"],
+            "billed_s": billed, "cost_usd": round(job_cost(j), 4), "thermo_tail": json.loads(j["thermo"] or "[]"),
+            "exitcode": j["exitcode"], "error": j["error"], "attempt": j["attempt"], "label": spec.get("label")}
+
+# ----------------------------------------------------------------------------- Stripe
+
+def stripe_fetch_session(session_id, secret_key):
+    """GET the Checkout Session with line_items expanded. Module-level so tests can monkeypatch it."""
+    url = "https://api.stripe.com/v1/checkout/sessions/%s?expand[]=line_items" % urllib.parse.quote(session_id, safe="")
+    req = urllib.request.Request(url, headers={"Authorization": "Bearer " + secret_key, "User-Agent": "mde-endpoint/" + VERSION})
+    with urllib.request.urlopen(req, timeout=20) as r:
+        return json.loads(r.read().decode())
+
+def verify_stripe_signature(payload: bytes, header: str, secret: str, tolerance=STRIPE_TOLERANCE_S, now_ts=None):
+    """Stripe-Signature: t=,v1=[,v1=...]; v1 = HMAC-SHA256(secret, f"{t}.{payload}")."""
+    if not header or not secret: return False
+    parts = dict(p.split("=", 1) for p in header.split(",") if "=" in p)
+    t = parts.get("t"); sigs = [p.split("=", 1)[1] for p in header.split(",") if p.startswith("v1=")]
+    if not t or not sigs or not t.isdigit(): return False
+    if abs((now_ts or time.time()) - int(t)) > tolerance: return False
+    expected = hmac.new(secret.encode(), f"{t}.".encode() + payload, hashlib.sha256).hexdigest()
+    return any(hmac.compare_digest(expected, s) for s in sigs)
+
+def stripe_sign(payload: bytes, secret: str, ts=None):
+    """Produce a Stripe-Signature header (used by tests and the README's rotation check)."""
+    ts = int(ts or time.time()); sig = hmac.new(secret.encode(), f"{ts}.".encode() + payload, hashlib.sha256).hexdigest()
+    return f"t={ts},v1={sig}"
+
+# ----------------------------------------------------------------------------- application
+
+class App:
+    def __init__(self, cfg: Config):
+        self.cfg = cfg; self.db = DB(cfg.db)
+        os.makedirs(cfg.blobs, exist_ok=True)
+        self.grant_lock = threading.Lock()
+        self.public_url = cfg.public_url or "http://" + cfg.bind
+        self.launch_env = os.path.join(os.path.dirname(os.path.abspath(cfg.blobs)), "launch.env")
+
+    # -- blob URLs stand in for presigned object-storage URLs: HMAC over name|exp
+    def blob_path(self, name): return os.path.join(self.cfg.blobs, name)
+    def blob_sig(self, name, exp): return hmac.new(self.db.meta("blob_secret").encode(), f"{name}|{exp}".encode(), hashlib.sha256).hexdigest()[:32]
+    def blob_url(self, name, ttl=BLOB_TTL_S):
+        exp = int(time.time()) + ttl; return f"{self.public_url}/blob/{name}?exp={exp}&sig={self.blob_sig(name, exp)}", exp
+    def blob_ok(self, name, query):
+        q = parse_qs(query); exp = (q.get("exp") or [""])[0]; sig = (q.get("sig") or [""])[0]
+        if not exp.isdigit() or int(exp) < time.time(): return False
+        return hmac.compare_digest(self.blob_sig(name, int(exp)), sig)
+
+    # -- purchase: one idempotent handler for /welcome and the webhook
+    def grant(self, sess, source):
+        """Credit a paid Checkout Session once. Returns dict(kind, key_id, full_key|None, usd, gpu_h, balance)."""
+        sid = sess.get("id");
+        if not sid: raise ValueError("session has no id")
+        if sess.get("payment_status") != "paid": raise ValueError("payment_status=%s" % sess.get("payment_status"))
+        with self.grant_lock:
+            existing = self.db.one("select * from credits where session_id=?", sid)
+            if existing:
+                pend = self.db.one("select * from pending_keys where session_id=?", sid)
+                full = None
+                if pend and source == "welcome":            # first visit after a webhook-first grant: show once
+                    full = pend["full_key"]; self.db.x("delete from pending_keys where session_id=?", sid)
+                    log("key.revealed", key_id=existing["key_id"], session=sid)
+                return {"kind": "already", "key_id": existing["key_id"], "full_key": full, "usd": existing["usd"],
+                        "gpu_h": existing["gpu_s"] / 3600, "balance": self.db.balance(existing["key_id"])}
+            price_id, usd, gpu_h = self.pack_for(sess)
+            ref = (sess.get("client_reference_id") or "").strip()
+            details = sess.get("customer_details") or {}
+            email = details.get("email") or sess.get("customer_email")
+            k = self.db.key_by_id(ref) if ref else None
+            if k:
+                self.db.add_credit(sid, k["key_id"], usd, gpu_h * 3600, price_id)
+                log("credit.topup", key_id=k["key_id"], usd=usd, gpu_h=gpu_h, price_id=price_id, session=sid, source=source)
+                return {"kind": "topup", "key_id": k["key_id"], "full_key": None, "usd": usd, "gpu_h": gpu_h, "balance": self.db.balance(k["key_id"])}
+            full, kid = self.db.create_key(email=email, label="stripe:" + sid[-8:])
+            self.db.add_credit(sid, kid, usd, gpu_h * 3600, price_id)
+            if source != "welcome":   # buyer has not seen the key yet: hold it for the welcome page
+                self.db.x("insert or replace into pending_keys(session_id,key_id,full_key,created) values(?,?,?,?)", sid, kid, full, now())
+            log("credit.new_key", key_id=kid, usd=usd, gpu_h=gpu_h, price_id=price_id, session=sid, source=source, has_email=bool(email))
+            return {"kind": "new", "key_id": kid, "full_key": full, "usd": usd, "gpu_h": gpu_h, "balance": self.db.balance(kid)}
+
+    def pack_for(self, sess):
+        """price id decides the hours (coupons do not reduce them); usd credited = hours * rate."""
+        rate = self.cfg.rates.get("any", 2.0)
+        price_id = None
+        try: price_id = sess["line_items"]["data"][0]["price"]["id"]
+        except (KeyError, IndexError, TypeError): pass
+        if price_id in self.cfg.packs:
+            _, gpu_h = self.cfg.packs[price_id]; return price_id, round(gpu_h * rate, 2), gpu_h
+        # Unknown price id: honor the amount actually paid at the base rate, and say so in the log.
+        usd = (sess.get("amount_total") or 0) / 100.0
+        log("pack.unknown_price", price_id=price_id, amount_total=sess.get("amount_total"))
+        return price_id, round(usd, 2), round(usd / rate, 4)
+
+    def purge_pending(self):
+        cutoff = time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime(time.time() - PENDING_KEY_TTL_S))
+        self.db.x("delete from pending_keys where created < ?", cutoff)
+
+    # -- watchdog: running jobs whose pod stopped heartbeating are pod_lost (not billed)
+    def watchdog_once(self):
+        cutoff = time.time() - HEARTBEAT_LOST_S
+        for j in self.db.q("select * from jobs where state='running' and last_hb is not null and last_hb < ?", cutoff):
+            self.db.set_job(j["id"], state="failed", finished=now(), error="pod_lost", token_hash=None)
+            log("job.pod_lost", job=j["id"], key_id=j["key_id"])
+
+    def watchdog_loop(self, stop):
+        while not stop.wait(30):
+            try: self.watchdog_once(); self.purge_pending()
+            except Exception as e: log("watchdog.error", error=repr(e))
+
+# ----------------------------------------------------------------------------- HTTP
+
+PAGE = """
+{brand}
    {brand}
    {body}
    """
+
+def page(brand, body): return PAGE.format(brand=brand, body=body).encode()
+def esc(s): return str(s).replace("&", "&").replace("<", "<").replace(">", ">").replace('"', """)
+
+class Handler(BaseHTTPRequestHandler):
+    app: App
+    server_version = "mde-endpoint/" + VERSION; sys_version = ""
+    def log_message(self, *a): pass
+    def send(self, code, obj=None, raw=None, ctype="application/json"):
+        body = raw if raw is not None else (json.dumps(obj).encode() if obj is not None else b"")
+        self.send_response(code); self.send_header("Content-Type", ctype); self.send_header("Content-Length", str(len(body)))
+        self.send_header("Cache-Control", "no-store"); self.end_headers(); self.wfile.write(body)
+    def html(self, code, body): return self.send(code, raw=page(self.app.cfg.brand, body), ctype="text/html; charset=utf-8")
+    def body(self):
+        n = int(self.headers.get("Content-Length") or 0); return self.rfile.read(n) if n else b""
+    def bearer(self):
+        a = self.headers.get("Authorization", ""); return a[7:].strip() if a.startswith("Bearer ") else None
+    def api_key(self):
+        b = self.bearer()
+        if not b or not b.startswith("mde_"): return None
+        return self.app.db.key_by_hash(sha256(b))
+    def pod_job(self, jid):
+        j = self.app.db.job(jid); b = self.bearer()
+        if not j or not b or not j["token_hash"] or not hmac.compare_digest(j["token_hash"], sha256(b)): return None
+        return j
+    def json_body(self):
+        try: return json.loads(self.body() or b"{}")
+        except json.JSONDecodeError: return None
+
+    # ------------------------------------------------------------------ GET
+    def do_GET(self):
+        u = urlparse(self.path); p = u.path.rstrip("/") or "/"; parts = p.split("/")
+        db = self.app.db
+        if p == "/v1/health":
+            return self.send(200, {"ok": True, "version": VERSION, "runners": "open" if self.app.cfg.runners_open else "closed"})
+        if p == "/welcome": return self.welcome(parse_qs(u.query))
+        if parts[1] == "blob" and len(parts) == 3:
+            name = parts[2]
+            if not self.app.blob_ok(name, u.query): return self.send(403, {"error": "bad or expired blob url"})
+            f = self.app.blob_path(name)
+            if not os.path.exists(f): return self.send(404, {"error": "no blob"})
+            self.send_response(200); self.send_header("Content-Type", "application/gzip"); self.send_header("Content-Length", str(os.path.getsize(f))); self.end_headers()
+            with open(f, "rb") as fh:
+                while chunk := fh.read(1 << 20): self.wfile.write(chunk)
+            return
+        if parts[1] == "internal":                                   # pod side
+            j = self.pod_job(parts[3]) if len(parts) == 4 and parts[2] == "jobs" else None
+            if not j: return self.send(401, {"error": "bad token"})
+            spec = json.loads(j["spec"])
+            in_url, _ = self.app.blob_url(f"{j['id']}.in.tar.gz"); out_url, _ = self.app.blob_url(f"{j['id']}.out.tar.gz")
+            return self.send(200, {"input_url": in_url, "input": spec["input"], "launch": spec.get("launch", "default"),
+                                   "wall_limit_s": spec.get("wall_limit_s", 86400), "results_put_url": out_url})
+        if parts[1] == "v1" and len(parts) > 2 and parts[2] == "admin": return self.admin(parts[3:])
+        k = self.api_key()
+        if not k: return self.send(401, {"error": "bad api key"})
+        if p == "/v1/me":
+            return self.send(200, {"balance_usd": db.balance(k["key_id"]), "rate_table": self.app.cfg.rates, "keys_created": k["created"], "key_id": k["key_id"]})
+        if p == "/v1/jobs":
+            q = parse_qs(u.query); limit = max(1, min(int((q.get("limit") or ["50"])[0] or 50), 200)); cursor = (q.get("cursor") or [None])[0]
+            if cursor and (cj := db.job(cursor)) and cj["key_id"] == k["key_id"]:
+                rows = db.q("select * from jobs where key_id=? and (created= 4 and parts[1] == "v1" and parts[2] == "jobs":
+            j = db.job(parts[3])
+            if not j or j["key_id"] != k["key_id"]: return self.send(404, {"error": "no job"})
+            if len(parts) == 4: return self.send(200, status(j))
+            if parts[4] == "results":
+                if j["state"] not in ("done", "failed"): return self.send(409, {"error": "not finished"})
+                f = self.app.blob_path(f"{j['id']}.out.tar.gz"); sz = os.path.getsize(f) if os.path.exists(f) else 0
+                url, exp = self.app.blob_url(f"{j['id']}.out.tar.gz")
+                return self.send(200, {"download_url": url, "expires": time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime(exp)), "bytes": sz})
+        self.send(404, {"error": "no route"})
+
+    def admin(self, parts):
+        tok = self.app.cfg.admin_token
+        if not tok or not self.bearer() or not hmac.compare_digest(tok, self.bearer()): return self.send(403, {"error": "forbidden"})
+        db = self.app.db
+        if parts == ["stats"]:
+            by_state = {r["state"]: r["n"] for r in db.q("select state, count(*) n from jobs group by state")}
+            return self.send(200, {"keys": db.one("select count(*) n from keys")["n"], "credits_usd": db.one("select coalesce(sum(usd),0) s from credits")["s"],
+                                   "credit_rows": db.one("select count(*) n from credits")["n"], "jobs": by_state, "pending_keys": db.one("select count(*) n from pending_keys")["n"]})
+        return self.send(404, {"error": "no route"})
+
+    def welcome(self, q):
+        sid = (q.get("session_id") or [""])[0].strip()
+        if not sid or len(sid) > 200: return self.html(400, "
    Missing session
    This page is reached from the payment confirmation link.
    ")
+        if not self.app.cfg.stripe_secret: log("welcome.no_stripe_key", session=sid); return self.html(503, "
    Not configured
    Payment lookup is unavailable right now. Your payment is safe; try again shortly.
    ")
+        try:
+            sess = stripe_fetch_session(sid, self.app.cfg.stripe_secret)
+        except urllib.error.HTTPError as e:
+            log("welcome.stripe_http", session=sid, code=e.code); return self.html(404 if e.code == 404 else 502, "
    Session not found
    We could not find that payment session. If you were charged, reply to your Stripe receipt.
    ")
+        except Exception as e:
+            log("welcome.stripe_error", session=sid, error=repr(e)); return self.html(502, "
    Temporary problem
    Could not reach the payment provider. Reload in a minute; your payment is safe.
    ")
+        if sess.get("payment_status") != "paid":
+            return self.html(402, "
    Payment not completed
    Stripe reports this session as %s. Once it is paid, reload this page.
    " % esc(sess.get("payment_status")))
+        try: g = self.app.grant(sess, "welcome")
+        except Exception as e:
+            log("welcome.grant_error", session=sid, error=repr(e)); return self.html(500, "
    Something went wrong
    Your payment is recorded; reply to your Stripe receipt and we will fix it.
    ")
+        bal = "$%.2f" % g["balance"]; hours = ("%.4g" % g["gpu_h"])
+        if g["full_key"]:
+            body = f"""
    Your MDEngine key
    Credited {hours} GPU-hours (${g['usd']:.2f}). Balance {bal}
    
+
    Shown once. Copy it now; it is stored hashed and cannot be displayed again.
    {esc(g['full_key'])}
    
+
    Key id {esc(g['key_id'])} (this short id is what appears in support and top-ups).
    
+
    Command line
    mdengine login {esc(g['full_key'])}
+mdengine run --gpu in.lmp
    
+
    App
    1. MDEngine ▸ Settings ▸ Accelerated (API key)
    2. Paste the key
    3. File ▸ Run Accelerated… (⇧⌘R)
    
+
    MCP: submit_lammps host=cloud once the key is saved by mdengine login.
    
+
    Credits never expire. Check the balance any time with mdengine account.
    """
+            return self.html(200, body)
+        if g["kind"] == "topup":
+            return self.html(200, f"""
    Credits added
    Credited {hours} GPU-hours (${g['usd']:.2f}) to your existing key {esc(g['key_id'])}.
    
+
    New balance {bal}
    mdengine account shows the same figure.
    """)
+        return self.html(200, f"""
    Already issued
    This purchase was already credited to key {esc(g['key_id'])}; balance {bal}.
    
+
    The full key is shown only once, right after payment. If you did not save it, mdengine account works if you already logged in; otherwise reply to your Stripe receipt and quote the key id above and we will issue a replacement.
    """)
+
+    # ------------------------------------------------------------------ PUT (blob upload)
+    def do_PUT(self):
+        u = urlparse(self.path); parts = u.path.split("/")
+        if len(parts) != 3 or parts[1] != "blob": return self.send(404, {"error": "no route"})
+        name = parts[2]
+        if not self.app.blob_ok(name, u.query): return self.send(403, {"error": "bad or expired blob url"})
+        n = int(self.headers.get("Content-Length") or 0)
+        if n > MAX_BLOB: return self.send(413, {"error": "tarball exceeds 2 GB"})
+        jid = name.split(".")[0]; j = self.app.db.job(jid)
+        if not j: return self.send(404, {"error": "no job"})
+        if name.endswith(".in.tar.gz") and j["state"] != "created": return self.send(409, {"error": f"state is {j['state']}"})
+        tmp = self.app.blob_path(name + ".part"); left = n
+        with open(tmp, "wb") as fh:
+            while left > 0:
+                chunk = self.rfile.read(min(left, 1 << 20))
+                if not chunk: break
+                fh.write(chunk); left -= len(chunk)
+        if left: os.remove(tmp); return self.send(400, {"error": "short body"})
+        os.replace(tmp, self.app.blob_path(name))
+        if name.endswith(".in.tar.gz"): self.app.db.set_job(jid, state="uploaded")
+        log("blob.put", job=jid, name=name, bytes=n)
+        self.send(200, {"ok": True})
+
+    # ------------------------------------------------------------------ POST
+    def do_POST(self):
+        p = urlparse(self.path).path.rstrip("/"); parts = p.split("/"); db = self.app.db
+        if p == "/v1/stripe/webhook": return self.webhook()
+        if parts[1] == "internal":                                   # pod side: heartbeat / done
+            j = self.pod_job(parts[3]) if len(parts) == 5 and parts[2] == "jobs" else None
+            if not j: return self.send(401, {"error": "bad token"})
+            b = self.json_body()
+            if b is None: return self.send(400, {"error": "bad json"})
+            if parts[4] == "heartbeat":
+                kw = {"thermo": json.dumps([str(x) for x in (b.get("thermo_tail") or [])][-20:]), "last_hb": time.time()}
+                if j["state"] in ("queued", "launching"): kw.update(state="running", started=now()); log("job.running", job=j["id"])
+                db.set_job(j["id"], **kw); return self.send(200, {"ok": True})
+            if parts[4] == "done":
+                if j["state"] in TERMINAL: return self.send(200, {"ok": True, "state": j["state"]})
+                rc = int(b.get("exitcode", 1)); err = b.get("error")
+                started = j["started"] or now(); billed = int(b.get("elapsed_s", 0))
+                if j["started"]: billed = min(billed, int(time.time() - parse_ts(j["started"])) + 60)   # pod cannot bill more than wall time
+                have = os.path.exists(self.app.blob_path(f"{j['id']}.out.tar.gz"))
+                state = "done" if rc == 0 and have else "failed"
+                if not have and not err: err = "no_results"
+                db.set_job(j["id"], state=state, finished=now(), started=started, exitcode=rc, error=err, billed_s=billed, token_hash=None)
+                log("job.finished", job=j["id"], key_id=j["key_id"], state=state, rc=rc, error=err, billed_s=billed, cost_usd=round(job_cost(db.job(j["id"])), 4))
+                return self.send(200, {"ok": True, "state": state})
+            return self.send(404, {"error": "no route"})
+        k = self.api_key()
+        if not k: return self.send(401, {"error": "bad api key"})
+        if p == "/v1/jobs":
+            spec = self.json_body()
+            if spec is None or "input" not in spec: return self.send(400, {"error": "input required"})
+            gpu = spec.get("gpu", "any"); rate = self.app.cfg.rates.get(gpu)
+            if rate is None: return self.send(400, {"error": "unknown gpu"})
+            try: est = int(spec.get("estimate_s", 0)); wall = int(spec.get("wall_limit_s", 14400))
+            except (TypeError, ValueError): return self.send(400, {"error": "bad numbers"})
+            if wall > 86400 or wall <= 0: return self.send(400, {"error": "wall_limit_s must be 1..86400"})
+            if len(str(spec.get("label") or "")) > 120: return self.send(400, {"error": "label too long"})
+            if db.balance(k["key_id"]) < rate * max(est, 900) / 3600: return self.send(402, {"error": "insufficient balance"})
+            if not self.app.cfg.runners_open:
+                log("job.refused_closed", key_id=k["key_id"])
+                return self.send(503, {"error": "gpu_runners_open_soon", "message": "GPU runners open this week; your credits are safe and never expire."})
+            jid = job_id()
+            db.x("insert into jobs(id,key_id,spec,state,created,gpu,rate) values(?,?,?,?,?,?,?)",
+                 jid, k["key_id"], json.dumps(spec), "created", now(), gpu, rate)
+            url, exp = self.app.blob_url(f"{jid}.in.tar.gz", ttl=3600)
+            log("job.created", job=jid, key_id=k["key_id"], gpu=gpu)
+            return self.send(201, {"id": jid, "upload_url": url, "upload_expires": time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime(exp))})
+        if len(parts) == 5 and parts[1] == "v1" and parts[2] == "jobs" and parts[4] == "start":
+            j = db.job(parts[3])
+            if not j or j["key_id"] != k["key_id"]: return self.send(404, {"error": "no job"})
+            if j["state"] != "uploaded": return self.send(409, {"error": f"state is {j['state']}"})
+            tok = "jt_" + secrets.token_hex(16)                      # minted here, stored hashed, handed to the pod only
+            db.set_job(j["id"], state="queued", token_hash=sha256(tok))
+            # Pod launcher (RunPod) plugs in here. Until then the launch env is written to disk for a hand-run pod.
+            with open(self.app.launch_env, "w", opener=lambda f, fl: os.open(f, fl, 0o600)) as fh:
+                fh.write(f"MDE_ENDPOINT={self.app.public_url}\nMDE_JOB_ID={j['id']}\nMDE_JOB_TOKEN={tok}\n")
+            log("job.queued", job=j["id"], key_id=k["key_id"])
+            return self.send(202, {"id": j["id"], "state": "queued"})
+        self.send(404, {"error": "no route"})
+
+    def webhook(self):
+        payload = self.body(); cfg = self.app.cfg
+        if not verify_stripe_signature(payload, self.headers.get("Stripe-Signature", ""), cfg.webhook_secret):
+            log("webhook.bad_signature"); return self.send(400, {"error": "bad signature"})
+        try: event = json.loads(payload)
+        except json.JSONDecodeError: return self.send(400, {"error": "bad json"})
+        etype = event.get("type"); obj = (event.get("data") or {}).get("object") or {}
+        if etype != "checkout.session.completed": return self.send(200, {"ok": True, "ignored": etype})
+        sid = obj.get("id")
+        if not sid: return self.send(400, {"error": "no session id"})
+        sess = obj
+        if cfg.stripe_secret:                     # webhook payloads carry no line_items; fetch to learn the price id
+            try: sess = stripe_fetch_session(sid, cfg.stripe_secret)
+            except Exception as e: log("webhook.stripe_fetch_failed", session=sid, error=repr(e))
+        if sess.get("payment_status") != "paid": return self.send(200, {"ok": True, "ignored": "unpaid"})
+        try: g = self.app.grant(sess, "webhook")
+        except Exception as e:
+            log("webhook.grant_error", session=sid, error=repr(e)); return self.send(500, {"error": "grant failed"})
+        return self.send(200, {"ok": True, "result": g["kind"], "key_id": g["key_id"]})
+
+    # ------------------------------------------------------------------ DELETE (cancel)
+    def do_DELETE(self):
+        parts = urlparse(self.path).path.rstrip("/").split("/"); db = self.app.db
+        k = self.api_key()
+        if not k: return self.send(401, {"error": "bad api key"})
+        if len(parts) != 4 or parts[1] != "v1" or parts[2] != "jobs": return self.send(404, {"error": "no route"})
+        j = db.job(parts[3])
+        if not j or j["key_id"] != k["key_id"]: return self.send(404, {"error": "no job"})
+        if j["state"] in TERMINAL: return self.send(409, {"error": "terminal"})
+        billed = billed_seconds(j) if j["state"] == "running" else 0
+        db.set_job(j["id"], state="cancelled", finished=now(), error="cancelled", billed_s=billed, token_hash=None)
+        log("job.cancelled", job=j["id"], key_id=k["key_id"], billed_s=billed)
+        self.send(202, status(db.job(j["id"])))
+
+# ----------------------------------------------------------------------------- server
+
+def make_server(cfg: Config):
+    """Bind and return (server, app). Port 0 in MDE_BIND picks a free port (tests)."""
+    app = App(cfg)
+    handler = type("BoundHandler", (Handler,), {"app": app})
+    host, _, port = cfg.bind.rpartition(":")
+    srv = ThreadingHTTPServer((host or "127.0.0.1", int(port or 8080)), handler)
+    srv.daemon_threads = True
+    if not cfg.public_url: app.public_url = "http://%s:%d" % srv.server_address[:2]
+    return srv, app
+
+def main(argv=None):
+    ap = argparse.ArgumentParser(description=__doc__.split("\n")[0])
+    ap.add_argument("--env-file", default=os.environ.get("MDE_ENV_FILE"), help="KEY=VALUE file; existing env wins")
+    a = ap.parse_args(argv); load_env_file(a.env_file)
+    cfg = Config(); srv, app = make_server(cfg)
+    stop = threading.Event(); threading.Thread(target=app.watchdog_loop, args=(stop,), daemon=True).start()
+    log("start", version=VERSION, bind=cfg.bind, public_url=app.public_url, runners="open" if cfg.runners_open else "closed",
+        packs=len(cfg.packs), stripe=bool(cfg.stripe_secret), webhook=bool(cfg.webhook_secret), db=cfg.db)
+    try: srv.serve_forever()
+    except KeyboardInterrupt: pass
+    finally: stop.set(); srv.server_close(); log("stop")
+
+if __name__ == "__main__":
+    main()
diff --git a/hosted/endpoint/test_endpoint.py b/hosted/endpoint/test_endpoint.py
new file mode 100644
index 0000000..6cfe627
--- /dev/null
+++ b/hosted/endpoint/test_endpoint.py
@@ -0,0 +1,290 @@
+#!/usr/bin/env python3
+"""Tests for mde_endpoint.py / mde_admin.py. Stdlib unittest; starts the server on a random port with a
+temp db and a fake Stripe (stripe_fetch_session monkeypatched). No network beyond 127.0.0.1.
+
+  python3 hosted/endpoint/test_endpoint.py -v
+"""
+import io, json, os, re, shutil, sys, tempfile, threading, time, unittest, urllib.error, urllib.request
+from contextlib import redirect_stdout
+
+sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
+import mde_endpoint as E
+import mde_admin as A
+
+PRICE_STARTER, PRICE_LAB = "price_test_starter", "price_test_lab"
+WEBHOOK_SECRET = "whsec_test_" + "a" * 20
+
+FAKE_SESSIONS = {}
+
+def fake_session(sid, price=PRICE_STARTER, paid=True, amount=2500, ref=None, email="buyer@example.test"):
+    s = {"id": sid, "object": "checkout.session", "payment_status": "paid" if paid else "unpaid", "amount_total": amount,
+         "client_reference_id": ref, "customer_details": {"email": email},
+         "line_items": {"data": [{"price": {"id": price}}]}}
+    FAKE_SESSIONS[sid] = s; return s
+
+def fake_fetch(sid, secret):
+    if sid not in FAKE_SESSIONS: raise urllib.error.HTTPError("https://api.stripe.com", 404, "no such session", {}, None)
+    return FAKE_SESSIONS[sid]
+
+class Server:
+    def __init__(self, runners_open=False):
+        self.dir = tempfile.mkdtemp(prefix="mde-test-")
+        env = {"MDE_DB": os.path.join(self.dir, "t.sqlite"), "MDE_BLOBS": os.path.join(self.dir, "blobs"), "MDE_BIND": "127.0.0.1:0",
+               "STRIPE_SECRET_KEY": "sk_test_fake", "STRIPE_WEBHOOK_SECRET": WEBHOOK_SECRET,
+               "MDE_PACKS": f"{PRICE_STARTER}:25:12.5,{PRICE_LAB}:100:50", "MDE_RUNNERS_OPEN": "1" if runners_open else "",
+               "MDE_ADMIN_TOKEN": "admintok"}
+        self.cfg = E.Config(env); self.srv, self.app = E.make_server(self.cfg)
+        self.base = self.app.public_url
+        self.t = threading.Thread(target=self.srv.serve_forever, daemon=True); self.t.start()
+    def close(self):
+        self.srv.shutdown(); self.srv.server_close(); self.app.db.c.close(); shutil.rmtree(self.dir, ignore_errors=True)
+
+    def req(self, method, path, body=None, key=None, headers=None, raw=None):
+        data = raw if raw is not None else (json.dumps(body).encode() if body is not None else None)
+        url = path if path.startswith("http") else self.base + path
+        r = urllib.request.Request(url, data=data, method=method)
+        if key: r.add_header("Authorization", "Bearer " + key)
+        if body is not None: r.add_header("Content-Type", "application/json")
+        for k, v in (headers or {}).items(): r.add_header(k, v)
+        try:
+            with urllib.request.urlopen(r, timeout=10) as resp: return resp.status, resp.read(), resp.headers
+        except urllib.error.HTTPError as e:
+            with e: return e.code, e.read(), e.headers
+
+    def js(self, *a, **kw):
+        code, body, _ = self.req(*a, **kw); return code, json.loads(body)
+
+    def admin_key(self, credit, email="op@example.test"):
+        """Create a key via the admin CLI against the same sqlite file; returns (full_key, key_id)."""
+        out = io.StringIO()
+        with redirect_stdout(out): A.main(["--db", self.cfg.db, "--env-file", "/nonexistent", "key", "new", "--email", email, "--credit", str(credit)])
+        full = re.search(r"\b(mde_[0-9a-f]{32})\b", out.getvalue()).group(1)
+        kid = re.search(r"key_id\s+(\w+)", out.getvalue()).group(1)
+        return full, kid
+
+class Base(unittest.TestCase):
+    runners_open = False
+    def setUp(self):
+        self._orig = E.stripe_fetch_session; E.stripe_fetch_session = fake_fetch; FAKE_SESSIONS.clear()
+        self.s = Server(self.runners_open); self._log = io.StringIO(); self._logpatch = redirect_stdout(self._log); self._logpatch.__enter__()
+    def tearDown(self):
+        self._logpatch.__exit__(None, None, None); self.s.close(); E.stripe_fetch_session = self._orig
+
+class TestAuthAndBalance(Base):
+    def test_health(self):
+        code, j = self.s.js("GET", "/v1/health")
+        self.assertEqual(code, 200); self.assertTrue(j["ok"]); self.assertEqual(j["runners"], "closed"); self.assertEqual(j["version"], E.VERSION)
+
+    def test_me_and_key_hashing(self):
+        full, kid = self.s.admin_key(20)
+        code, j = self.s.js("GET", "/v1/me", key=full)
+        self.assertEqual(code, 200); self.assertEqual(j["balance_usd"], 20.0); self.assertEqual(j["key_id"], kid)
+        self.assertIn("rate_table", j); self.assertIn("keys_created", j)
+        # Only the hash is at rest.
+        row = self.s.app.db.one("select * from keys where key_id=?", kid)
+        self.assertEqual(row["key_hash"], E.sha256(full)); self.assertNotIn(full, json.dumps(dict(row)))
+        self.assertEqual(kid, E.sha256(full)[:8])
+        # Bad / missing keys.
+        self.assertEqual(self.s.js("GET", "/v1/me", key="mde_" + "0" * 32)[0], 401)
+        self.assertEqual(self.s.js("GET", "/v1/me")[0], 401)
+        # Log output never contains the full key.
+        self.assertNotIn(full, self._log.getvalue())
+
+    def test_submit_closed_503_after_auth_and_balance(self):
+        full, _ = self.s.admin_key(20)
+        spec = {"input": "in.lmp", "gpu": "any", "estimate_s": 3600, "wall_limit_s": 7200}
+        code, j = self.s.js("POST", "/v1/jobs", body=spec, key=full)
+        self.assertEqual(code, 503); self.assertEqual(j["error"], "gpu_runners_open_soon"); self.assertIn("never expire", j["message"])
+        # Auth failure wins over the flag, and so does an insufficient balance.
+        self.assertEqual(self.s.js("POST", "/v1/jobs", body=spec, key="mde_" + "f" * 32)[0], 401)
+        poor, _ = self.s.admin_key(0.10)
+        self.assertEqual(self.s.js("POST", "/v1/jobs", body=spec, key=poor)[0], 402)
+        self.assertEqual(self.s.js("GET", "/v1/jobs", key=full)[1], {"jobs": [], "next_cursor": None})
+
+class TestPurchase(Base):
+    def welcome(self, sid):
+        code, body, _ = self.s.req("GET", "/welcome?session_id=" + sid); return code, body.decode()
+
+    def test_first_purchase_creates_key(self):
+        fake_session("cs_test_1")
+        code, html = self.welcome("cs_test_1")
+        self.assertEqual(code, 200); self.assertIn("ForceField Silicon / MDEngine", html); self.assertIn("Shown once", html)
+        full = re.search(r"mdengine login (mde_[0-9a-f]{32})", html).group(1)
+        code, j = self.s.js("GET", "/v1/me", key=full)
+        self.assertEqual(code, 200); self.assertEqual(j["balance_usd"], 25.0)     # 12.5 h * $2
+        c = self.s.app.db.one("select * from credits where session_id='cs_test_1'")
+        self.assertEqual(c["gpu_s"], 45000); self.assertEqual(c["price_id"], PRICE_STARTER); self.assertEqual(c["key_id"], j["key_id"])
+        self.assertEqual(self.s.app.db.key_by_id(j["key_id"])["email"], "buyer@example.test")
+        self.assertNotIn(full, self._log.getvalue())
+        # Revisit: idempotent, no key shown.
+        code, html2 = self.welcome("cs_test_1")
+        self.assertEqual(code, 200); self.assertIn("Already issued", html2); self.assertNotIn(full, html2); self.assertIn(j["key_id"], html2)
+        self.assertEqual(self.s.app.db.one("select count(*) n from credits")["n"], 1)
+        self.assertEqual(self.s.app.db.one("select count(*) n from keys")["n"], 1)
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 25.0)
+
+    def test_coupon_discount_still_grants_full_hours(self):
+        fake_session("cs_coupon", price=PRICE_LAB, amount=1)   # paid $0.01 with a coupon
+        code, html = self.welcome("cs_coupon")
+        full = re.search(r"mdengine login (mde_[0-9a-f]{32})", html).group(1)
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 100.0)     # 50 h * $2
+
+    def test_topup_existing_key_by_client_reference_id(self):
+        full, kid = self.s.admin_key(5)
+        fake_session("cs_topup", ref=kid)
+        code, html = self.welcome("cs_topup")
+        self.assertEqual(code, 200); self.assertIn("existing key", html); self.assertIn(kid, html); self.assertIn("$30.00", html)
+        self.assertNotRegex(html, r"mde_[0-9a-f]{32}")
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 30.0)
+        self.assertEqual(self.s.app.db.one("select count(*) n from keys")["n"], 1)
+
+    def test_unknown_reference_id_creates_new_key(self):
+        fake_session("cs_badref", ref="deadbeef")
+        code, html = self.welcome("cs_badref")
+        self.assertEqual(code, 200); self.assertRegex(html, r"mde_[0-9a-f]{32}")
+
+    def test_unpaid_and_missing_sessions(self):
+        fake_session("cs_unpaid", paid=False)
+        self.assertEqual(self.welcome("cs_unpaid")[0], 402)
+        self.assertEqual(self.welcome("cs_nope")[0], 404)
+        self.assertEqual(self.s.req("GET", "/welcome")[0], 400)
+        self.assertEqual(self.s.app.db.one("select count(*) n from credits")["n"], 0)
+
+class TestWebhook(Base):
+    def event(self, sid, etype="checkout.session.completed"):
+        return json.dumps({"id": "evt_1", "type": etype, "data": {"object": {"id": sid, "object": "checkout.session", "payment_status": "paid"}}}).encode()
+
+    def post(self, payload, sig):
+        return self.s.js("POST", "/v1/stripe/webhook", raw=payload, headers={"Stripe-Signature": sig, "Content-Type": "application/json"})
+
+    def test_signature_reject(self):
+        fake_session("cs_wh"); p = self.event("cs_wh")
+        self.assertEqual(self.post(p, "")[0], 400)
+        self.assertEqual(self.post(p, E.stripe_sign(p, "whsec_wrong"))[0], 400)
+        self.assertEqual(self.post(p, E.stripe_sign(p, WEBHOOK_SECRET, ts=time.time() - 600))[0], 400)   # stale
+        self.assertEqual(self.post(p + b" ", E.stripe_sign(p, WEBHOOK_SECRET))[0], 400)                 # tampered body
+        self.assertEqual(self.s.app.db.one("select count(*) n from credits")["n"], 0)
+
+    def test_accept_then_welcome_reveals_once(self):
+        fake_session("cs_wh"); p = self.event("cs_wh")
+        code, j = self.post(p, E.stripe_sign(p, WEBHOOK_SECRET))
+        self.assertEqual(code, 200); self.assertEqual(j["result"], "new")
+        # Duplicate delivery: 200, nothing double-credited.
+        code, j2 = self.post(p, E.stripe_sign(p, WEBHOOK_SECRET))
+        self.assertEqual(code, 200); self.assertEqual(j2["result"], "already"); self.assertEqual(j2["key_id"], j["key_id"])
+        self.assertEqual(self.s.app.db.one("select count(*) n from credits")["n"], 1)
+        # The buyer lands on /welcome after the webhook already ran: key shown exactly once.
+        code, body, _ = self.s.req("GET", "/welcome?session_id=cs_wh"); html = body.decode()
+        self.assertEqual(code, 200); full = re.search(r"mdengine login (mde_[0-9a-f]{32})", html).group(1)
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 25.0)
+        self.assertEqual(self.s.app.db.one("select count(*) n from pending_keys")["n"], 0)
+        code, body, _ = self.s.req("GET", "/welcome?session_id=cs_wh")
+        self.assertIn("Already issued", body.decode()); self.assertNotIn(full, body.decode())
+
+    def test_welcome_then_webhook_is_idempotent(self):
+        fake_session("cs_both")
+        code, body, _ = self.s.req("GET", "/welcome?session_id=cs_both")
+        full = re.search(r"mdengine login (mde_[0-9a-f]{32})", body.decode()).group(1)
+        p = self.event("cs_both"); code, j = self.post(p, E.stripe_sign(p, WEBHOOK_SECRET))
+        self.assertEqual(code, 200); self.assertEqual(j["result"], "already")
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 25.0)
+        self.assertEqual(self.s.app.db.one("select count(*) n from pending_keys")["n"], 0)
+
+    def test_other_events_ignored(self):
+        p = self.event("cs_x", etype="payment_intent.succeeded")
+        code, j = self.post(p, E.stripe_sign(p, WEBHOOK_SECRET)); self.assertEqual(code, 200); self.assertEqual(j["ignored"], "payment_intent.succeeded")
+
+class TestAdmin(Base):
+    def run_admin(self, *args):
+        out = io.StringIO()
+        with redirect_stdout(out): A.main(["--db", self.s.cfg.db, "--env-file", "/nonexistent", *args])
+        return out.getvalue()
+
+    def test_key_new_and_credit_add(self):
+        full, kid = self.s.admin_key(10, email="a@example.test")
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 10.0)
+        out = self.run_admin("credit", "add", "--key", kid, "--usd", "15")
+        self.assertIn("balance $25.00", out)
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 25.0)
+        lst = self.run_admin("key", "list"); self.assertIn(kid, lst); self.assertIn("a@example.test", lst); self.assertNotIn(full, lst)
+        led = self.run_admin("ledger"); self.assertEqual(led.count("admin-"), 2)
+        st = self.run_admin("stats"); self.assertIn("keys           1", st); self.assertIn("credited usd   25.00", st)
+        with self.assertRaises(SystemExit): self.run_admin("credit", "add", "--key", "nokey000", "--usd", "1")
+
+    def test_admin_http_stats(self):
+        self.assertEqual(self.s.js("GET", "/v1/admin/stats")[0], 403)
+        code, j = self.s.js("GET", "/v1/admin/stats", key="admintok"); self.assertEqual(code, 200); self.assertEqual(j["keys"], 0)
+
+class TestJobFlowWhenOpen(Base):
+    """The mock's job logic, behind the flag, end to end with a stand-in pod."""
+    runners_open = True
+    def launch_token(self):
+        with open(self.s.app.launch_env) as fh: return dict(l.split("=", 1) for l in fh.read().splitlines())["MDE_JOB_TOKEN"]
+
+    def test_submit_upload_start_pod_done_billed(self):
+        full, kid = self.s.admin_key(20)
+        self.assertEqual(self.s.js("GET", "/v1/health")[1]["runners"], "open")
+        code, j = self.s.js("POST", "/v1/jobs", body={"input": "in.lmp", "gpu": "rtx4090", "estimate_s": 600, "label": "t"}, key=full)
+        self.assertEqual(code, 201); jid = j["id"]; self.assertRegex(jid, r"^MDJOB-\d{8}-[A-Z0-9]{6}$")
+        up = j["upload_url"]; self.assertIn("sig=", up)
+        # Unsigned PUT refused; signed PUT accepted; state -> uploaded.
+        self.assertEqual(self.s.req("PUT", up.split("?")[0], raw=b"x")[0], 403)
+        self.assertEqual(self.s.req("PUT", up, raw=b"deck-tarball")[0], 200)
+        self.assertEqual(self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]["state"], "uploaded")
+        code, j = self.s.js("POST", f"/v1/jobs/{jid}/start", key=full); self.assertEqual(code, 202); self.assertEqual(j["state"], "queued")
+        tok = self.launch_token(); self.assertTrue(tok.startswith("jt_"))
+        self.assertEqual(self.s.app.db.job(jid)["token_hash"], E.sha256(tok))
+        # Pod side.
+        self.assertEqual(self.s.js("GET", f"/internal/jobs/{jid}", key="jt_" + "0" * 32)[0], 401)
+        code, spec = self.s.js("GET", f"/internal/jobs/{jid}", key=tok)
+        self.assertEqual(code, 200); self.assertEqual(spec["input"], "in.lmp"); self.assertEqual(spec["launch"], "default")
+        self.assertEqual(self.s.req("GET", spec["input_url"])[1], b"deck-tarball")
+        self.assertEqual(self.s.js("POST", f"/internal/jobs/{jid}/heartbeat", body={"thermo_tail": ["Step Temp", "1 300"], "elapsed_s": 1}, key=tok)[0], 200)
+        st = self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]; self.assertEqual(st["state"], "running"); self.assertEqual(st["thermo_tail"], ["Step Temp", "1 300"])
+        self.assertEqual(self.s.req("PUT", spec["results_put_url"], raw=b"results-tarball")[0], 200)
+        code, j = self.s.js("POST", f"/internal/jobs/{jid}/done", body={"exitcode": 0, "elapsed_s": 36, "results_bytes": 15}, key=tok)
+        self.assertEqual(code, 200); self.assertEqual(j["state"], "done")
+        st = self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]
+        self.assertEqual(st["state"], "done"); self.assertEqual(st["billed_s"], 36); self.assertEqual(st["cost_usd"], 0.02); self.assertEqual(st["exitcode"], 0)
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 19.98)
+        # Token invalidated after terminal state; results fetchable.
+        self.assertEqual(self.s.js("GET", f"/internal/jobs/{jid}", key=tok)[0], 401)
+        code, r = self.s.js("GET", f"/v1/jobs/{jid}/results", key=full); self.assertEqual(code, 200); self.assertEqual(r["bytes"], 15)
+        self.assertEqual(self.s.req("GET", r["download_url"])[1], b"results-tarball")
+        lst = self.s.js("GET", "/v1/jobs", key=full)[1]; self.assertEqual([x["id"] for x in lst["jobs"]], [jid])
+        self.assertEqual(self.s.js("DELETE", f"/v1/jobs/{jid}", key=full)[0], 409)
+        # Ledger from the CLI agrees.
+        out = io.StringIO()
+        with redirect_stdout(out): A.main(["--db", self.s.cfg.db, "--env-file", "/nonexistent", "ledger", "--key", kid])
+        self.assertIn(jid, out.getvalue()); self.assertIn("-$  0.0200", out.getvalue())
+
+    def test_pod_lost_not_billed_and_cancel(self):
+        full, kid = self.s.admin_key(20)
+        jid = self.s.js("POST", "/v1/jobs", body={"input": "in.lmp"}, key=full)[1]["id"]
+        up = self.s.app.blob_url(f"{jid}.in.tar.gz")[0]; self.s.req("PUT", up, raw=b"x"); self.s.js("POST", f"/v1/jobs/{jid}/start", key=full)
+        tok = self.launch_token()
+        self.s.js("POST", f"/internal/jobs/{jid}/heartbeat", body={"thermo_tail": [], "elapsed_s": 0}, key=tok)
+        self.s.app.db.set_job(jid, last_hb=time.time() - 1000, started="2020-01-01T00:00:00Z")
+        self.s.app.watchdog_once()
+        st = self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]
+        self.assertEqual((st["state"], st["error"], st["cost_usd"]), ("failed", "pod_lost", 0.0))
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 20.0)
+        # Cancel a fresh job.
+        j2 = self.s.js("POST", "/v1/jobs", body={"input": "in.lmp"}, key=full)[1]["id"]
+        code, st = self.s.js("DELETE", f"/v1/jobs/{j2}", key=full); self.assertEqual(code, 202); self.assertEqual(st["state"], "cancelled")
+
+class TestUnits(unittest.TestCase):
+    def test_signature_roundtrip(self):
+        p = b'{"a":1}'; h = E.stripe_sign(p, "s")
+        self.assertTrue(E.verify_stripe_signature(p, h, "s")); self.assertFalse(E.verify_stripe_signature(p, h, "t"))
+        self.assertFalse(E.verify_stripe_signature(p, "t=abc,v1=00", "s")); self.assertFalse(E.verify_stripe_signature(p, h, ""))
+    def test_parse_packs_rates(self):
+        self.assertEqual(E.parse_packs("price_a:25:12.5, price_b:100:50"), {"price_a": (25.0, 12.5), "price_b": (100.0, 50.0)})
+        self.assertEqual(E.parse_rates(""), {"any": 2.0, "rtx4090": 2.0}); self.assertEqual(E.parse_rates("any:2,a100:4"), {"any": 2.0, "a100": 4.0})
+    def test_env_file(self):
+        with tempfile.NamedTemporaryFile("w", suffix=".env", delete=False) as f: f.write("# c\nX_MDE_T=\"v 1\"\nY_MDE_T=2\n")
+        os.environ.pop("X_MDE_T", None); os.environ["Y_MDE_T"] = "keep"; E.load_env_file(f.name); os.unlink(f.name)
+        self.assertEqual(os.environ["X_MDE_T"], "v 1"); self.assertEqual(os.environ["Y_MDE_T"], "keep")
+
+if __name__ == "__main__":
+    unittest.main()

From d6f0c5e0c4f5b8ab751e0f390090fc955d0fa6ba Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 14:41:16 -0400
Subject: [PATCH 56/66] hosted/deploy: caddy systemd drop-in + log ownership
 fix found on first real deploy

---
 hosted/endpoint/deploy/bootstrap.sh        | 6 +++++-
 hosted/endpoint/deploy/caddy-override.conf | 5 +++++
 2 files changed, 10 insertions(+), 1 deletion(-)
 create mode 100644 hosted/endpoint/deploy/caddy-override.conf

diff --git a/hosted/endpoint/deploy/bootstrap.sh b/hosted/endpoint/deploy/bootstrap.sh
index fb89b12..47d00d3 100755
--- a/hosted/endpoint/deploy/bootstrap.sh
+++ b/hosted/endpoint/deploy/bootstrap.sh
@@ -39,6 +39,8 @@ install -o root -g root -m 755 "$SRC/mde_admin.py" /opt/mde/mde_admin.py
 ln -sf /opt/mde/mde_admin.py /usr/local/bin/mde-admin
 install -o root -g root -m 644 "$HERE/mde-endpoint.service" /etc/systemd/system/mde-endpoint.service
 install -o root -g root -m 644 "$HERE/Caddyfile" /etc/caddy/Caddyfile
+install -d -m 755 /etc/systemd/system/caddy.service.d
+install -o root -g root -m 644 "$HERE/caddy-override.conf" /etc/systemd/system/caddy.service.d/override.conf
 if [ ! -f /etc/mde/endpoint.env ]; then
   install -o root -g mde -m 640 "$HERE/endpoint.env.example" /etc/mde/endpoint.env
   echo "!! /etc/mde/endpoint.env is the EXAMPLE — fill in the real values, then: systemctl restart mde-endpoint"
@@ -50,7 +52,9 @@ systemctl daemon-reload
 systemctl enable --now caddy >/dev/null
 systemctl enable mde-endpoint >/dev/null
 systemctl restart mde-endpoint
-caddy validate --config /etc/caddy/Caddyfile >/dev/null && systemctl reload caddy || systemctl restart caddy
+caddy validate --config /etc/caddy/Caddyfile >/dev/null
+chown -R caddy:caddy /var/log/caddy   # validate (run as root) may have created the access log root-owned
+systemctl restart caddy
 sleep 1
 systemctl is-active mde-endpoint caddy
 curl -fsS http://127.0.0.1:8080/v1/health && echo
diff --git a/hosted/endpoint/deploy/caddy-override.conf b/hosted/endpoint/deploy/caddy-override.conf
new file mode 100644
index 0000000..173810d
--- /dev/null
+++ b/hosted/endpoint/deploy/caddy-override.conf
@@ -0,0 +1,5 @@
+# systemd drop-in for the distro caddy.service: its sandbox denies /var/log/caddy even when the
+# directory is caddy-owned; declare it so the access log in Caddyfile can be written.
+[Service]
+LogsDirectory=caddy
+ReadWritePaths=/var/log/caddy

From ddc6b9271f754a094eaed7456431d5617bbef7b0 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 15:35:27 -0400
Subject: [PATCH 57/66] runner-gpu: prebuilt-binary Dockerfile + GHCR workflow
 (fast path for GJOB-093)

---
 .github/workflows/runner-gpu.yml      | 36 +++++++++++++++++++++++++++
 docker/runner-gpu/Dockerfile.prebuilt | 20 +++++++++++++++
 2 files changed, 56 insertions(+)
 create mode 100644 .github/workflows/runner-gpu.yml
 create mode 100644 docker/runner-gpu/Dockerfile.prebuilt

diff --git a/.github/workflows/runner-gpu.yml b/.github/workflows/runner-gpu.yml
new file mode 100644
index 0000000..a1690cf
--- /dev/null
+++ b/.github/workflows/runner-gpu.yml
@@ -0,0 +1,36 @@
+# Build the hosted-tier GPU runner image and push to GHCR. Default = fast path from the prebuilt
+# binary release asset; set build_from_source=true to compile (see docker/runner-gpu/Dockerfile).
+name: runner-gpu
+on:
+  workflow_dispatch:
+    inputs:
+      kokkos_arch:
+        description: 'Kokkos arch (ADA89 | AMPERE80)'
+        default: ADA89
+      tarball_url:
+        description: 'Prebuilt lammps tarball URL (release asset)'
+        default: https://github.com/forcefieldsilicon/mdengine/releases/download/runner-bin-20260905/lammps-kokkos-ADA89.tar.gz
+      build_from_source:
+        description: 'Compile instead of using the tarball'
+        default: 'false'
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    permissions: { contents: read, packages: write }
+    steps:
+      - uses: actions/checkout@v4
+      - uses: docker/setup-buildx-action@v3
+      - uses: docker/login-action@v3
+        with: { registry: ghcr.io, username: ${{ github.actor }}, password: ${{ secrets.GITHUB_TOKEN }} }
+      - uses: docker/build-push-action@v6
+        with:
+          context: docker/runner-gpu
+          file: ${{ inputs.build_from_source == 'true' && 'docker/runner-gpu/Dockerfile' || 'docker/runner-gpu/Dockerfile.prebuilt' }}
+          push: true
+          build-args: |
+            KOKKOS_ARCH=${{ inputs.kokkos_arch }}
+            LMP_TARBALL_URL=${{ inputs.tarball_url }}
+          tags: |
+            ghcr.io/forcefieldsilicon/mdengine-runner-gpu:${{ inputs.kokkos_arch }}
+            ghcr.io/forcefieldsilicon/mdengine-runner-gpu:${{ inputs.kokkos_arch }}-${{ github.sha }}
+          labels: org.opencontainers.image.source=https://github.com/forcefieldsilicon/mdengine
diff --git a/docker/runner-gpu/Dockerfile.prebuilt b/docker/runner-gpu/Dockerfile.prebuilt
new file mode 100644
index 0000000..644a0af
--- /dev/null
+++ b/docker/runner-gpu/Dockerfile.prebuilt
@@ -0,0 +1,20 @@
+# MDEngine GPU runner — FAST PATH: uses the prebuilt LAMMPS KOKKOS/CUDA tarball published as a GitHub
+# release asset instead of compiling (~3 min vs ~60). Same runtime contract as Dockerfile.
+#   docker build -f Dockerfile.prebuilt --build-arg LMP_TARBALL_URL=... -t mdengine-runner-gpu:ada89 .
+FROM nvidia/cuda:12.4.1-runtime-ubuntu22.04
+ARG LMP_TARBALL_URL
+RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
+    libgomp1 openssh-server rsync ca-certificates curl python3 \
+ && rm -rf /var/lib/apt/lists/* \
+ && mkdir -p /run/sshd /work /root/.ssh && chmod 700 /root/.ssh
+RUN curl -fsSL "$LMP_TARBALL_URL" -o /tmp/lmp.tgz && tar -xzf /tmp/lmp.tgz -C /opt && rm /tmp/lmp.tgz \
+ && ln -s /opt/lammps/bin/lmp /usr/local/bin/lmp \
+ && ( [ -d /opt/lammps/share/lammps/potentials ] && ln -s /opt/lammps/share/lammps/potentials /usr/local/share/lammps/potentials || true ) \
+ && /usr/local/bin/lmp -h | grep -q KOKKOS
+COPY start.sh runner.sh /usr/local/bin/
+RUN chmod +x /usr/local/bin/start.sh /usr/local/bin/runner.sh
+ENV LAMMPS_POTENTIALS=/usr/local/share/lammps/potentials \
+    OMP_NUM_THREADS=1
+WORKDIR /work
+EXPOSE 22
+CMD ["/usr/local/bin/start.sh"]

From d10aeaaab3e4ef902ab22173472a95bdcc3c06fe Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 15:38:48 -0400
Subject: [PATCH 58/66] runner-gpu workflow: block-style YAML, typed inputs

---
 .github/workflows/runner-gpu.yml | 23 ++++++++++++++++++-----
 1 file changed, 18 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/runner-gpu.yml b/.github/workflows/runner-gpu.yml
index a1690cf..33520a7 100644
--- a/.github/workflows/runner-gpu.yml
+++ b/.github/workflows/runner-gpu.yml
@@ -7,25 +7,37 @@ on:
       kokkos_arch:
         description: 'Kokkos arch (ADA89 | AMPERE80)'
         default: ADA89
+        type: string
       tarball_url:
         description: 'Prebuilt lammps tarball URL (release asset)'
         default: https://github.com/forcefieldsilicon/mdengine/releases/download/runner-bin-20260905/lammps-kokkos-ADA89.tar.gz
+        type: string
       build_from_source:
         description: 'Compile instead of using the tarball'
-        default: 'false'
+        default: false
+        type: boolean
 jobs:
   build:
     runs-on: ubuntu-latest
-    permissions: { contents: read, packages: write }
+    permissions:
+      contents: read
+      packages: write
     steps:
       - uses: actions/checkout@v4
       - uses: docker/setup-buildx-action@v3
       - uses: docker/login-action@v3
-        with: { registry: ghcr.io, username: ${{ github.actor }}, password: ${{ secrets.GITHUB_TOKEN }} }
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+      - name: Pick Dockerfile
+        id: pick
+        run: |
+          if [ "${{ inputs.build_from_source }}" = "true" ]; then echo "file=docker/runner-gpu/Dockerfile" >> "$GITHUB_OUTPUT"; else echo "file=docker/runner-gpu/Dockerfile.prebuilt" >> "$GITHUB_OUTPUT"; fi
       - uses: docker/build-push-action@v6
         with:
           context: docker/runner-gpu
-          file: ${{ inputs.build_from_source == 'true' && 'docker/runner-gpu/Dockerfile' || 'docker/runner-gpu/Dockerfile.prebuilt' }}
+          file: ${{ steps.pick.outputs.file }}
           push: true
           build-args: |
             KOKKOS_ARCH=${{ inputs.kokkos_arch }}
@@ -33,4 +45,5 @@ jobs:
           tags: |
             ghcr.io/forcefieldsilicon/mdengine-runner-gpu:${{ inputs.kokkos_arch }}
             ghcr.io/forcefieldsilicon/mdengine-runner-gpu:${{ inputs.kokkos_arch }}-${{ github.sha }}
-          labels: org.opencontainers.image.source=https://github.com/forcefieldsilicon/mdengine
+          labels: |
+            org.opencontainers.image.source=https://github.com/forcefieldsilicon/mdengine

From b0b20e788210cd9e51a3a4c75402e5bcb09f7e1b Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 15:42:32 -0400
Subject: [PATCH 59/66] Dockerfile.prebuilt: no lmp exec at build (libcuda is
 host-provided); mkdir before potentials symlink

---
 docker/runner-gpu/Dockerfile.prebuilt | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/docker/runner-gpu/Dockerfile.prebuilt b/docker/runner-gpu/Dockerfile.prebuilt
index 644a0af..eb49c6b 100644
--- a/docker/runner-gpu/Dockerfile.prebuilt
+++ b/docker/runner-gpu/Dockerfile.prebuilt
@@ -9,8 +9,10 @@ RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y --no-ins
  && mkdir -p /run/sshd /work /root/.ssh && chmod 700 /root/.ssh
 RUN curl -fsSL "$LMP_TARBALL_URL" -o /tmp/lmp.tgz && tar -xzf /tmp/lmp.tgz -C /opt && rm /tmp/lmp.tgz \
  && ln -s /opt/lammps/bin/lmp /usr/local/bin/lmp \
+ && mkdir -p /usr/local/share/lammps \
  && ( [ -d /opt/lammps/share/lammps/potentials ] && ln -s /opt/lammps/share/lammps/potentials /usr/local/share/lammps/potentials || true ) \
- && /usr/local/bin/lmp -h | grep -q KOKKOS
+ && test -x /opt/lammps/bin/lmp
+# NOTE: `lmp -h` cannot run here — libcuda.so.1 comes from the host driver at pod start, not the image.
 COPY start.sh runner.sh /usr/local/bin/
 RUN chmod +x /usr/local/bin/start.sh /usr/local/bin/runner.sh
 ENV LAMMPS_POTENTIALS=/usr/local/share/lammps/potentials \

From 74b2f96f3ca971c2c271acceea90823298f8511a Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 15:51:22 -0400
Subject: [PATCH 60/66] =?UTF-8?q?hosted:=20RunPod=20launcher=20(REST=20v2)?=
 =?UTF-8?q?=20+=20reaper=20(GJOB-094/099)=20=E2=80=94=20ladder=20fallback,?=
 =?UTF-8?q?=20launch=20timeout,=20pod=20release=20on=20every=20terminal=20?=
 =?UTF-8?q?state;=2033=20tests;=20untrack=20pycache?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 .gitignore                                    |  16 +-
 hosted/endpoint/README.md                     |  54 ++++-
 .../__pycache__/mde_admin.cpython-314.pyc     | Bin 13141 -> 0 bytes
 .../__pycache__/mde_endpoint.cpython-314.pyc  | Bin 66996 -> 0 bytes
 hosted/endpoint/deploy/endpoint.env.example   |  11 +
 hosted/endpoint/mde_endpoint.py               | 151 ++++++++++++--
 hosted/endpoint/mde_launcher.py               | 184 +++++++++++++++++
 hosted/endpoint/test_endpoint.py              | 189 +++++++++++++++++-
 8 files changed, 571 insertions(+), 34 deletions(-)
 delete mode 100644 hosted/endpoint/__pycache__/mde_admin.cpython-314.pyc
 delete mode 100644 hosted/endpoint/__pycache__/mde_endpoint.cpython-314.pyc
 create mode 100644 hosted/endpoint/mde_launcher.py

diff --git a/.gitignore b/.gitignore
index 18f9783..ac5aac2 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,13 +1,15 @@
-Packages
+__pycache__/
+! .env.example
 .build
-xcuserdata
-*.xcodeproj
-DerivedData/
 .DS_Store
-db.sqlite
-.swiftpm
 .env
 .env.*
-! .env.example
+.swiftpm
 .vscode
+*.pyc
+*.xcodeproj
+db.sqlite
+DerivedData/
 dist/
+Packages
+xcuserdata
diff --git a/hosted/endpoint/README.md b/hosted/endpoint/README.md
index c1e5a39..b0c7aed 100644
--- a/hosted/endpoint/README.md
+++ b/hosted/endpoint/README.md
@@ -6,7 +6,8 @@ sqlite, one process behind Caddy.
 
 ```
 mde_endpoint.py      the service           mde_admin.py        operator CLI (same sqlite)
-test_endpoint.py     unittest, fake Stripe deploy/              Caddyfile, systemd unit, bootstrap, deploy, env example
+mde_launcher.py      RunPod pod launcher   test_endpoint.py    unittest, fake Stripe, fake launcher
+deploy/              Caddyfile, systemd unit, bootstrap, deploy, env example
 ```
 
 ## Run locally
@@ -37,6 +38,13 @@ python3 hosted/endpoint/test_endpoint.py -v
 | `MDE_RATES` | `gpu:usd_per_hour,...`; default `any:2,rtx4090:2`. Credited usd = hours x rate("any"). |
 | `MDE_RUNNERS_OPEN` | `1` opens job submission; anything else returns 503 `gpu_runners_open_soon`. |
 | `MDE_ADMIN_TOKEN` | optional bearer for `GET /v1/admin/stats`; unset disables the route. |
+| `RUNPOD_API_KEY` | RunPod account API key (pods read/write). Unset = no launcher: `start` writes `launch.env` for a hand-run pod. |
+| `MDE_RUNNER_IMAGE` | pod image; default `ghcr.io/forcefieldsilicon/mdengine-runner-gpu:ADA89` (`docker/runner-gpu`). |
+| `MDE_GPU_LADDER` | fallback rungs `CLOUD:gpu id,...` tried in order at launch; default `COMMUNITY:NVIDIA GeForce RTX 4090,SECURE:NVIDIA GeForce RTX 4090`. |
+| `MDE_POD_DISK_GB` | pod container disk, default `20`. |
+| `MDE_MIN_CUDA` | `gpu.minCudaVersion` on the pod request, default `12.4` (the ADA89 image is built against CUDA 12.4). |
+| `MDE_LAUNCH_TIMEOUT_S` | a job still `launching` with no heartbeat after this many seconds -> pod deleted, `failed:no_capacity` (unbilled). Default `600`. |
+| `MDE_REAPER_INTERVAL_S` | how often the reaper lists the account's pods, default `300`. It also runs once at boot. |
 
 Logs are one JSON object per line on stdout (`journalctl -u mde-endpoint -f`). Full API keys, job tokens and
 Stripe secrets never appear in logs or in the database (keys are stored as sha256; `key_id` = first 8 hex).
@@ -47,8 +55,8 @@ Client (Bearer `mde_...`): `GET /v1/me`, `POST /v1/jobs`, `POST /v1/jobs/{id}/st
 Pod (Bearer `jt_...`, minted at `start`, invalidated at any terminal state): `GET /internal/jobs/{id}`,
 `POST /internal/jobs/{id}/heartbeat`, `POST /internal/jobs/{id}/done`.
 Blobs: `PUT|GET /blob/.in.tar.gz|.out.tar.gz?exp=&sig=` (HMAC-signed, stands in for presigned object storage; 2 GB cap, streamed to disk).
-Public: `GET /v1/health` -> `{"ok":true,"version":"...","runners":"open|closed"}`; `GET /welcome?session_id=`;
-`POST /v1/stripe/webhook`.
+Public: `GET /v1/health` -> `{"ok":true,"version":"...","runners":"open|closed","launcher":"runpod|none"}`;
+`GET /welcome?session_id=`; `POST /v1/stripe/webhook`.
 
 ### Purchase flow
 1. Stripe Payment Link redirects to `/welcome?session_id={CHECKOUT_SESSION_ID}`. The endpoint fetches the session
@@ -66,6 +74,31 @@ Public: `GET /v1/health` -> `{"ok":true,"version":"...","runners":"open|closed"}
 Balance = sum(`credits.usd`) - sum(billed job cost). Jobs with `error` in `pod_lost`/`no_capacity` cost nothing;
 cancelled jobs bill to cancel time; running jobs bill live.
 
+### Pod launcher (`mde_launcher.py`, RunPod REST v2)
+With `RUNPOD_API_KEY` set, `POST /v1/jobs/{id}/start` mints the job token, sets `queued`, and hands off to a background
+thread so the HTTP response never waits on RunPod:
+1. `RunPodLauncher.create` walks `MDE_GPU_LADDER`: one `POST /v2/pods` per rung with
+   `{name:"mde-", image, cloud, gpu:{id,count:1,minCudaVersion}, disk, env:{MDE_ENDPOINT,MDE_JOB_ID,MDE_JOB_TOKEN}}`
+   (no `dataCenterIds`: the scheduler picks). Each rung logs `launch.attempt` (status code, error body truncated to 300
+   chars; never the request body, which carries the token). First 201 wins: job -> `launching`, `pod_id`, `launched_at`.
+   Every rung refused -> `job.no_capacity`, job `failed:no_capacity`, token invalidated, nothing billed, no pod.
+2. The pod boots `start.sh` -> `runner.sh`, whose first heartbeat flips the job to `running`.
+3. Any terminal write (`done`, `failed` incl. `pod_lost`/`no_results`, `cancelled`, launch timeout) is followed by
+   `DELETE /v2/pods/{pod_id}` in a background thread (`pod.deleted` / `pod.delete_failed`). 204 and 404 both count as
+   deleted; 429/5xx retry 3x with backoff. A cancel that lands while the create call is in flight deletes the pod the
+   moment the create returns.
+4. Watchdog (every 30 s): `running` with no heartbeat for 120 s -> `failed:pod_lost` + pod deleted;
+   `launching` past `MDE_LAUNCH_TIMEOUT_S` with no heartbeat -> `job.launch_timeout`, `failed:no_capacity` + pod deleted.
+5. Reaper (`reaper_once`, every `MDE_REAPER_INTERVAL_S` and once at boot; CONTRACT "Pod lifecycle", GJOB-099): lists
+   every pod on the account and deletes any `mde-*` pod whose job is terminal, missing (`pod_id` and name suffix both
+   unknown), or whose age exceeds the job's `wall_limit_s` + 20 min (`reaper.deleted` with `reason`). Pods not named
+   `mde-*` are never touched. Consecutive delete failures per pod are counted in memory; the third logs `reaper.stuck`
+   (page on that). Job rows keep `pod_id` after deletion for the audit trail; `GET /v1/jobs/{id}` echoes it.
+
+Job tokens end up in the pod's env on RunPod (that is how the runner authenticates), so anyone with the RunPod account
+can read them while the pod exists; the endpoint invalidates the token at every terminal state, and a job token cannot
+touch pods or keys. The RunPod API key itself lives only in the env file and the `Authorization` header.
+
 ## Deploy (Ubuntu 24.04, Caddy TLS, systemd)
 ```
 deploy/deploy.sh root@HOST                  # rsync + bootstrap.sh + restart + https health check
@@ -95,10 +128,15 @@ or continuous replication with litestream.
   top up: `mde-admin credit add --key KEYID --usd 50`; inspect: `mde-admin key list`, `mde-admin ledger [--key KEYID]`, `mde-admin stats`.
 - **Replace a lost key**: create a new key with `key new --credit 0`, then `credit add` the old balance and note the
   old key id in `--label`. Old keys cannot be recovered from their hash.
-- **Pod stand-in before the launcher exists**: `start` writes `/var/lib/mde/launch.env` (`MDE_ENDPOINT`, `MDE_JOB_ID`,
-  `MDE_JOB_TOKEN`) for a hand-run `docker/runner-gpu/runner.sh`; the RunPod launcher replaces this.
+- **Pod stand-in without a launcher**: with `RUNPOD_API_KEY` unset, `start` writes `/var/lib/mde/launch.env`
+  (`MDE_ENDPOINT`, `MDE_JOB_ID`, `MDE_JOB_TOKEN`) for a hand-run `docker/runner-gpu/runner.sh` (dev loop).
+- **Rotate the RunPod key**: create the new key in RunPod (pods read/write), replace `RUNPOD_API_KEY`, restart, check
+  `journalctl` for `reaper.boot` (a successful list) rather than `reaper.list_failed`; then revoke the old key.
+- **Orphan check by hand**: `journalctl -u mde-endpoint | grep -E 'reaper\.(deleted|stuck|list_failed)|pod\.delete_failed'`.
+  `reaper.stuck` means three passes failed to delete one pod: delete it in the RunPod console and look at the error text.
 
 ## Not in this skeleton (tracked in `../CONTRACT.md`)
-RunPod pod launcher and the pod reaper; presigned object-storage (R2) URLs — blobs live on the box behind signed URLs;
-`launching` timeout / DC fallback (`failed:no_capacity`); automatic relaunch on `pod_lost` (attempt 2) — the watchdog
-marks the job `failed:pod_lost` and does not bill it.
+Presigned object-storage (R2) URLs — blobs live on the box behind signed URLs; automatic relaunch on `pod_lost`
+(attempt 2) — the watchdog marks the job `failed:pod_lost`, deletes the pod, and does not bill it. The GPU/cloud
+fallback ladder is walked at create time (a rung that refuses moves to the next one immediately); a pod that is
+accepted but never heartbeats is not moved to the next rung, it times out to `failed:no_capacity`.
diff --git a/hosted/endpoint/__pycache__/mde_admin.cpython-314.pyc b/hosted/endpoint/__pycache__/mde_admin.cpython-314.pyc
deleted file mode 100644
index 70610e0c2f376b6fc48f220299a84e845da86c8f..0000000000000000000000000000000000000000
GIT binary patch
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za@; pod_lost
 PENDING_KEY_TTL_S = 7 * 86400       # unshown keys from webhook-first purchases are purged after this
 STRIPE_TOLERANCE_S = 300
+REAPER_GRACE_S = 1200               # reaper kills a pod older than its job's wall_limit_s + this (CONTRACT: +20 min)
+POD_PREFIX = "mde-"
 
 # ----------------------------------------------------------------------------- helpers
 
@@ -82,6 +90,14 @@ def __init__(self, env=None):
         self.runners_open = e.get("MDE_RUNNERS_OPEN", "") == "1"
         self.admin_token = e.get("MDE_ADMIN_TOKEN", "")
         self.brand = "ForceField Silicon / MDEngine"
+        # RunPod launcher (mde_launcher.py). No RUNPOD_API_KEY -> no launcher -> `start` writes launch.env.
+        self.runpod_api_key = e.get("RUNPOD_API_KEY", "")
+        self.runner_image = e.get("MDE_RUNNER_IMAGE", "")             # default in mde_launcher.DEFAULT_IMAGE
+        self.pod_disk_gb = int(e.get("MDE_POD_DISK_GB", "20") or 20)
+        self.min_cuda = e.get("MDE_MIN_CUDA", "12.4")
+        self.gpu_ladder = parse_ladder(e.get("MDE_GPU_LADDER", ""))
+        self.launch_timeout_s = int(e.get("MDE_LAUNCH_TIMEOUT_S", "600") or 600)
+        self.reaper_interval_s = int(e.get("MDE_REAPER_INTERVAL_S", "300") or 300)
 
 # ----------------------------------------------------------------------------- storage
 
@@ -93,13 +109,14 @@ def __init__(self, env=None):
 create table if not exists jobs(id text primary key, key_id text not null, token_hash text, spec text not null,
   state text not null, created text not null, started text, finished text, gpu text, rate real,
   billed_s integer default 0, thermo text default '[]', exitcode integer, error text, attempt integer default 1,
-  last_hb real);
+  last_hb real, pod_id text, launched_at text);
 create table if not exists pending_keys(session_id text primary key, key_id text not null, full_key text not null,
   created text not null);
 create table if not exists meta(k text primary key, v text not null);
 create index if not exists jobs_key on jobs(key_id, created);
 create index if not exists credits_key on credits(key_id);
 """
+MIGRATIONS = ["alter table jobs add column pod_id text", "alter table jobs add column launched_at text"]
 
 class DB:
     """sqlite wrapper shared by the service and the admin CLI. All access under one RLock."""
@@ -110,6 +127,10 @@ def __init__(self, path):
         self.c.row_factory = sqlite3.Row
         with self.lock:
             self.c.execute("pragma journal_mode=wal"); self.c.executescript(SCHEMA)
+            for m in MIGRATIONS:                     # idempotent: pre-launcher databases gain the new columns
+                try: self.c.execute(m); self.c.commit()
+                except sqlite3.OperationalError as e:
+                    if "duplicate column" not in str(e): raise
             if not self.meta("blob_secret"): self.set_meta("blob_secret", secrets.token_hex(32))
 
     def q(self, sql, *args):
@@ -152,6 +173,7 @@ def balance(self, key_id): return round(self.credited_usd(key_id) - self.billed_
 
     # jobs
     def job(self, jid): return self.one("select * from jobs where id=?", jid)
+    def job_by_pod(self, pod_id): return self.one("select * from jobs where pod_id=?", pod_id) if pod_id else None
     def set_job(self, jid, **kw):
         cols = ", ".join(f"{k}=?" for k in kw); self.x(f"update jobs set {cols} where id=?", *kw.values(), jid)
 
@@ -170,7 +192,8 @@ def status(j):
     return {"id": j["id"], "state": j["state"], "states": "|".join(STATES), "created": j["created"],
             "started": j["started"], "finished": j["finished"], "gpu": j["gpu"], "rate_usd_per_h": j["rate"],
             "billed_s": billed, "cost_usd": round(job_cost(j), 4), "thermo_tail": json.loads(j["thermo"] or "[]"),
-            "exitcode": j["exitcode"], "error": j["error"], "attempt": j["attempt"], "label": spec.get("label")}
+            "exitcode": j["exitcode"], "error": j["error"], "attempt": j["attempt"], "label": spec.get("label"),
+            "pod_id": j["pod_id"]}
 
 # ----------------------------------------------------------------------------- Stripe
 
@@ -205,6 +228,23 @@ def __init__(self, cfg: Config):
         self.grant_lock = threading.Lock()
         self.public_url = cfg.public_url or "http://" + cfg.bind
         self.launch_env = os.path.join(os.path.dirname(os.path.abspath(cfg.blobs)), "launch.env")
+        self.launcher = RunPodLauncher(cfg, public_url=self.public_url) if cfg.runpod_api_key else None   # tests inject FakeLauncher
+        self.reaper_fail = {}          # pod_id -> consecutive reaper delete failures (in memory; 3 = reaper.stuck)
+        self.last_reap = 0.0
+        self._bg = []; self._bg_lock = threading.Lock()
+
+    # -- background work (pod create/delete never blocks an HTTP response); join_bg() is for tests
+    def spawn(self, target, *args):
+        t = threading.Thread(target=target, args=args, daemon=True)
+        with self._bg_lock:
+            self._bg = [x for x in self._bg if x.is_alive()]; self._bg.append(t)
+        t.start(); return t
+    def join_bg(self, timeout=10):
+        deadline = time.time() + timeout
+        while True:
+            with self._bg_lock: live = [x for x in self._bg if x.is_alive()]
+            if not live or time.time() > deadline: return not live
+            live[0].join(max(0.01, deadline - time.time()))
 
     # -- blob URLs stand in for presigned object-storage URLs: HMAC over name|exp
     def blob_path(self, name): return os.path.join(self.cfg.blobs, name)
@@ -265,17 +305,86 @@ def purge_pending(self):
         cutoff = time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime(time.time() - PENDING_KEY_TTL_S))
         self.db.x("delete from pending_keys where created < ?", cutoff)
 
-    # -- watchdog: running jobs whose pod stopped heartbeating are pod_lost (not billed)
+    # -- pods: one per job, created after `start`, deleted at every terminal state
+    def launch_job(self, jid, token, wall, gpu):
+        """Background: walk the launcher's ladder; queued -> launching(pod_id) or failed:no_capacity (unbilled)."""
+        try: pod_id = self.launcher.create(jid, token, wall, gpu)
+        except NoCapacity as e:
+            log("job.no_capacity", job=jid, error=str(e)); self.fail_unlaunched(jid); return
+        except Exception as e:
+            log("launch.error", job=jid, error=repr(e)); self.fail_unlaunched(jid); return
+        j = self.db.job(jid)
+        if not j: self.release_pod(jid, pod_id, "job_vanished"); return
+        if j["state"] == "queued": self.db.set_job(jid, state="launching", pod_id=pod_id, launched_at=now())
+        elif j["state"] in ("launching", "running"): self.db.set_job(jid, pod_id=pod_id, launched_at=j["launched_at"] or now())
+        else:                                        # cancelled while the create call was in flight: no orphan
+            self.db.set_job(jid, pod_id=pod_id); self.release_pod(jid, pod_id, "terminal_during_launch"); return
+        log("job.launching", job=jid, key_id=j["key_id"], pod_id=pod_id)
+
+    def fail_unlaunched(self, jid):
+        j = self.db.job(jid)
+        if j and j["state"] in ("queued", "launching"):
+            self.db.set_job(jid, state="failed", finished=now(), error="no_capacity", token_hash=None)
+
+    def release_pod(self, jid, pod_id, reason):
+        """Delete the job's pod in the background (never from the request thread)."""
+        if not self.launcher or not pod_id: return
+        def run():
+            try: self.launcher.delete(pod_id); log("pod.deleted", job=jid, pod_id=pod_id, reason=reason)
+            except Exception as e: log("pod.delete_failed", job=jid, pod_id=pod_id, reason=reason, error=repr(e))
+        self.spawn(run)
+
+    def finish_job(self, j, log_ev, **fields):
+        """Terminal write + pod release + log, in that order (state first so a crash mid-way leaves the reaper a terminal job)."""
+        self.db.set_job(j["id"], **fields)
+        cur = self.db.job(j["id"])
+        log(log_ev, job=j["id"], key_id=j["key_id"], **{k: v for k, v in fields.items() if k in ("state", "error", "billed_s", "exitcode")},
+            cost_usd=round(job_cost(cur), 4), pod_id=cur["pod_id"])
+        self.release_pod(j["id"], cur["pod_id"], fields.get("error") or fields.get("state"))
+        return cur
+
+    # -- watchdog: lost heartbeats -> pod_lost; launching too long -> no_capacity (neither is billed)
     def watchdog_once(self):
         cutoff = time.time() - HEARTBEAT_LOST_S
         for j in self.db.q("select * from jobs where state='running' and last_hb is not null and last_hb < ?", cutoff):
-            self.db.set_job(j["id"], state="failed", finished=now(), error="pod_lost", token_hash=None)
-            log("job.pod_lost", job=j["id"], key_id=j["key_id"])
+            self.finish_job(j, "job.pod_lost", state="failed", finished=now(), error="pod_lost", token_hash=None)
+        lcut = time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime(time.time() - self.cfg.launch_timeout_s))
+        for j in self.db.q("select * from jobs where state='launching' and last_hb is null and launched_at is not null and launched_at < ?", lcut):
+            self.finish_job(j, "job.launch_timeout", state="failed", finished=now(), error="no_capacity", token_hash=None)
+
+    # -- reaper (CONTRACT "Pod lifecycle", GJOB-099): a pod exists only while a job is launching/running
+    def reaper_once(self):
+        if not self.launcher: return 0
+        try: pods = self.launcher.list_pods()
+        except Exception as e: log("reaper.list_failed", error=repr(e)); return 0
+        self.last_reap = time.time(); n = 0
+        for p in pods:
+            pid = p.get("id"); name = p.get("name") or ""
+            if not pid or not name.startswith(POD_PREFIX): continue
+            j = self.db.job_by_pod(pid) or self.db.job(name[len(POD_PREFIX):])
+            reason = None
+            if not j: reason = "no_job"
+            elif j["state"] in TERMINAL: reason = "job_terminal"
+            else:
+                age = pod_age_s(p); wall = int((json.loads(j["spec"]).get("wall_limit_s")) or 86400)
+                if age is not None and age > wall + REAPER_GRACE_S: reason = "overage"
+            if not reason: self.reaper_fail.pop(pid, None); continue
+            try:
+                self.launcher.delete(pid); self.reaper_fail.pop(pid, None); n += 1
+                log("reaper.deleted", pod_id=pid, name=name, job=j["id"] if j else None, reason=reason, status=p.get("status"))
+            except Exception as e:
+                k = self.reaper_fail[pid] = self.reaper_fail.get(pid, 0) + 1
+                log("reaper.delete_failed", pod_id=pid, name=name, reason=reason, failures=k, error=repr(e))
+                if k >= 3: log("reaper.stuck", pod_id=pid, name=name, reason=reason, failures=k)
+        return n
 
     def watchdog_loop(self, stop):
         while not stop.wait(30):
             try: self.watchdog_once(); self.purge_pending()
             except Exception as e: log("watchdog.error", error=repr(e))
+            if self.launcher and time.time() - self.last_reap >= self.cfg.reaper_interval_s:
+                try: self.reaper_once()
+                except Exception as e: log("reaper.error", error=repr(e))
 
 # ----------------------------------------------------------------------------- HTTP
 
@@ -321,7 +430,8 @@ def do_GET(self):
         u = urlparse(self.path); p = u.path.rstrip("/") or "/"; parts = p.split("/")
         db = self.app.db
         if p == "/v1/health":
-            return self.send(200, {"ok": True, "version": VERSION, "runners": "open" if self.app.cfg.runners_open else "closed"})
+            return self.send(200, {"ok": True, "version": VERSION, "runners": "open" if self.app.cfg.runners_open else "closed",
+                                   "launcher": self.app.launcher.kind if self.app.launcher else "none"})
         if p == "/welcome": return self.welcome(parse_qs(u.query))
         if parts[1] == "blob" and len(parts) == 3:
             name = parts[2]
@@ -448,8 +558,7 @@ def do_POST(self):
                 have = os.path.exists(self.app.blob_path(f"{j['id']}.out.tar.gz"))
                 state = "done" if rc == 0 and have else "failed"
                 if not have and not err: err = "no_results"
-                db.set_job(j["id"], state=state, finished=now(), started=started, exitcode=rc, error=err, billed_s=billed, token_hash=None)
-                log("job.finished", job=j["id"], key_id=j["key_id"], state=state, rc=rc, error=err, billed_s=billed, cost_usd=round(job_cost(db.job(j["id"])), 4))
+                self.app.finish_job(j, "job.finished", state=state, finished=now(), started=started, exitcode=rc, error=err, billed_s=billed, token_hash=None)
                 return self.send(200, {"ok": True, "state": state})
             return self.send(404, {"error": "no route"})
         k = self.api_key()
@@ -468,6 +577,7 @@ def do_POST(self):
                 log("job.refused_closed", key_id=k["key_id"])
                 return self.send(503, {"error": "gpu_runners_open_soon", "message": "GPU runners open this week; your credits are safe and never expire."})
             jid = job_id()
+            spec["wall_limit_s"] = wall
             db.x("insert into jobs(id,key_id,spec,state,created,gpu,rate) values(?,?,?,?,?,?,?)",
                  jid, k["key_id"], json.dumps(spec), "created", now(), gpu, rate)
             url, exp = self.app.blob_url(f"{jid}.in.tar.gz", ttl=3600)
@@ -479,10 +589,13 @@ def do_POST(self):
             if j["state"] != "uploaded": return self.send(409, {"error": f"state is {j['state']}"})
             tok = "jt_" + secrets.token_hex(16)                      # minted here, stored hashed, handed to the pod only
             db.set_job(j["id"], state="queued", token_hash=sha256(tok))
-            # Pod launcher (RunPod) plugs in here. Until then the launch env is written to disk for a hand-run pod.
-            with open(self.app.launch_env, "w", opener=lambda f, fl: os.open(f, fl, 0o600)) as fh:
-                fh.write(f"MDE_ENDPOINT={self.app.public_url}\nMDE_JOB_ID={j['id']}\nMDE_JOB_TOKEN={tok}\n")
-            log("job.queued", job=j["id"], key_id=k["key_id"])
+            spec = json.loads(j["spec"]); wall = int(spec.get("wall_limit_s") or 86400)
+            if self.app.launcher:                                    # background: queued -> launching | failed:no_capacity
+                self.app.spawn(self.app.launch_job, j["id"], tok, wall, j["gpu"])
+            else:                                                    # dev path: launch env on disk for a hand-run pod
+                with open(self.app.launch_env, "w", opener=lambda f, fl: os.open(f, fl, 0o600)) as fh:
+                    fh.write(f"MDE_ENDPOINT={self.app.public_url}\nMDE_JOB_ID={j['id']}\nMDE_JOB_TOKEN={tok}\n")
+            log("job.queued", job=j["id"], key_id=k["key_id"], launcher=bool(self.app.launcher))
             return self.send(202, {"id": j["id"], "state": "queued"})
         self.send(404, {"error": "no route"})
 
@@ -516,9 +629,8 @@ def do_DELETE(self):
         if not j or j["key_id"] != k["key_id"]: return self.send(404, {"error": "no job"})
         if j["state"] in TERMINAL: return self.send(409, {"error": "terminal"})
         billed = billed_seconds(j) if j["state"] == "running" else 0
-        db.set_job(j["id"], state="cancelled", finished=now(), error="cancelled", billed_s=billed, token_hash=None)
-        log("job.cancelled", job=j["id"], key_id=k["key_id"], billed_s=billed)
-        self.send(202, status(db.job(j["id"])))
+        cur = self.app.finish_job(j, "job.cancelled", state="cancelled", finished=now(), error="cancelled", billed_s=billed, token_hash=None)
+        self.send(202, status(cur))
 
 # ----------------------------------------------------------------------------- server
 
@@ -530,6 +642,7 @@ def make_server(cfg: Config):
     srv = ThreadingHTTPServer((host or "127.0.0.1", int(port or 8080)), handler)
     srv.daemon_threads = True
     if not cfg.public_url: app.public_url = "http://%s:%d" % srv.server_address[:2]
+    if app.launcher: app.launcher.public_url = app.public_url
     return srv, app
 
 def main(argv=None):
@@ -537,9 +650,13 @@ def main(argv=None):
     ap.add_argument("--env-file", default=os.environ.get("MDE_ENV_FILE"), help="KEY=VALUE file; existing env wins")
     a = ap.parse_args(argv); load_env_file(a.env_file)
     cfg = Config(); srv, app = make_server(cfg)
-    stop = threading.Event(); threading.Thread(target=app.watchdog_loop, args=(stop,), daemon=True).start()
     log("start", version=VERSION, bind=cfg.bind, public_url=app.public_url, runners="open" if cfg.runners_open else "closed",
-        packs=len(cfg.packs), stripe=bool(cfg.stripe_secret), webhook=bool(cfg.webhook_secret), db=cfg.db)
+        packs=len(cfg.packs), stripe=bool(cfg.stripe_secret), webhook=bool(cfg.webhook_secret), db=cfg.db,
+        launcher=app.launcher.kind if app.launcher else "none", ladder=cfg.gpu_ladder if app.launcher else None)
+    if app.launcher:                                  # boot-time reap: an endpoint outage must not leave orphans behind it
+        try: log("reaper.boot", deleted=app.reaper_once())
+        except Exception as e: log("reaper.error", error=repr(e))
+    stop = threading.Event(); threading.Thread(target=app.watchdog_loop, args=(stop,), daemon=True).start()
     try: srv.serve_forever()
     except KeyboardInterrupt: pass
     finally: stop.set(); srv.server_close(); log("stop")
diff --git a/hosted/endpoint/mde_launcher.py b/hosted/endpoint/mde_launcher.py
new file mode 100644
index 0000000..b773140
--- /dev/null
+++ b/hosted/endpoint/mde_launcher.py
@@ -0,0 +1,184 @@
+#!/usr/bin/env python3
+"""RunPod pod launcher for the MDEngine hosted endpoint (hosted/CONTRACT.md "Pod lifecycle"). Stdlib only.
+
+One pod per job. The pod is the runner image with MDE_ENDPOINT / MDE_JOB_ID / MDE_JOB_TOKEN in its env;
+docker/runner-gpu/start.sh execs runner.sh when MDE_JOB_ID is set. The endpoint deletes the pod at every
+terminal job state and the reaper (mde_endpoint.App.reaper_once) clears anything that slipped through.
+
+RunPod REST v2 (https://api.runpod.io/v2/openapi.json):
+  POST   /v2/pods        201 Pod            create; any other status = this ladder rung failed
+  GET    /v2/pods/{id}   200 Pod            status in PROVISIONING STARTING RUNNING EXITED ERROR TERMINATED
+  DELETE /v2/pods/{id}   204 (404 = gone)   idempotent
+  GET    /v2/pods        200 {"items":[Pod]} (older shape: a bare list)
+
+Logging discipline: the API key is only ever a header; request bodies (they carry the job token) are never
+logged; Pod objects returned by RunPod carry the pod env (job token) and are never logged either -- only
+error bodies, truncated to LOG_BODY_MAX.
+"""
+import json, threading, time, urllib.error, urllib.request
+from datetime import datetime, timezone
+
+RUNPOD_BASE = "https://api.runpod.io"
+DEFAULT_IMAGE = "ghcr.io/forcefieldsilicon/mdengine-runner-gpu:ADA89"
+DEFAULT_LADDER = [("COMMUNITY", "NVIDIA GeForce RTX 4090"), ("SECURE", "NVIDIA GeForce RTX 4090")]
+CLOUDS = ("COMMUNITY", "SECURE")
+HTTP_TIMEOUT_S = 30
+LOG_BODY_MAX = 300
+POD_NAME_PREFIX = "mde-"
+
+class LauncherError(Exception):
+    """Transport or protocol failure talking to RunPod (never carries the API key or a token)."""
+
+class NoCapacity(LauncherError):
+    """Every rung of the fallback ladder refused to create a pod."""
+
+def log(ev, **kw):
+    rec = {"ts": time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime()), "ev": ev}; rec.update(kw)
+    print(json.dumps(rec, separators=(",", ":"), default=str), flush=True)
+
+def trunc(s, n=LOG_BODY_MAX):
+    s = s if isinstance(s, str) else str(s)
+    return s if len(s) <= n else s[:n] + "...(%d more)" % (len(s) - n)
+
+def parse_ladder(s):
+    """MDE_GPU_LADDER="COMMUNITY:NVIDIA GeForce RTX 4090,SECURE:NVIDIA GeForce RTX 4090" -> [(cloud, gpu_id)]."""
+    if not (s or "").strip(): return list(DEFAULT_LADDER)
+    out = []
+    for item in s.split(","):
+        item = item.strip()
+        if not item: continue
+        if ":" not in item: raise ValueError("MDE_GPU_LADDER entry needs CLOUD:gpu id, got %r" % item)
+        cloud, gid = item.split(":", 1); cloud = cloud.strip().upper(); gid = gid.strip()
+        if cloud not in CLOUDS or not gid: raise ValueError("bad MDE_GPU_LADDER entry %r" % item)
+        out.append((cloud, gid))
+    if not out: raise ValueError("MDE_GPU_LADDER is empty")
+    return out
+
+def parse_iso(s):
+    """RunPod createdAt ('2026-09-06T12:34:56.789Z' or with an offset) -> unix seconds, or None."""
+    if not s: return None
+    try:
+        if s.endswith("Z"): s = s[:-1] + "+00:00"
+        d = datetime.fromisoformat(s)
+        if d.tzinfo is None: d = d.replace(tzinfo=timezone.utc)
+        return d.timestamp()
+    except ValueError: return None
+
+def pod_age_s(pod, now_ts=None):
+    t = parse_iso((pod or {}).get("createdAt")); return None if t is None else max(0.0, (now_ts or time.time()) - t)
+
+def iso_now(ts=None): return time.strftime("%Y-%m-%dT%H:%M:%SZ", time.gmtime(ts))
+
+# ----------------------------------------------------------------------------- RunPod
+
+class RunPodLauncher:
+    kind = "runpod"
+    def __init__(self, cfg, public_url=None):
+        self.api_key = cfg.runpod_api_key
+        if not self.api_key: raise ValueError("RUNPOD_API_KEY is empty")
+        self.image = getattr(cfg, "runner_image", "") or DEFAULT_IMAGE
+        self.disk_gb = int(getattr(cfg, "pod_disk_gb", 20) or 20)
+        self.min_cuda = getattr(cfg, "min_cuda", "") or "12.4"
+        self.ladder = list(getattr(cfg, "gpu_ladder", None) or DEFAULT_LADDER)
+        self.public_url = (public_url or cfg.public_url or "").rstrip("/")
+        self.base = getattr(cfg, "runpod_base", "") or RUNPOD_BASE
+        self.timeout = HTTP_TIMEOUT_S
+        self.backoff_s = 1.0                       # delete() retry base; tests set 0
+        self._lock = threading.Lock()              # serialises pod creation (one launch thread at a time is plenty)
+
+    # -- transport (split so tests can monkeypatch either layer) ------------------------------------
+    def _open(self, req):
+        """urlopen -> (status, text). HTTP errors are returned, not raised; transport errors raise LauncherError."""
+        try:
+            with urllib.request.urlopen(req, timeout=self.timeout) as r: return r.status, r.read().decode(errors="replace")
+        except urllib.error.HTTPError as e:
+            with e: return e.code, e.read().decode(errors="replace")
+        except (urllib.error.URLError, OSError, TimeoutError) as e:
+            raise LauncherError("runpod transport: %s" % trunc(repr(e), 120)) from None
+
+    def _request(self, method, path, body=None):
+        """(status, text) for METHOD {base}{path}. Authorization is set here and nowhere else."""
+        data = json.dumps(body).encode() if body is not None else None
+        req = urllib.request.Request(self.base + path, data=data, method=method,
+                                     headers={"Authorization": "Bearer " + self.api_key, "Accept": "application/json",
+                                              "User-Agent": "mde-endpoint-launcher"})
+        if data is not None: req.add_header("Content-Type", "application/json")
+        return self._open(req)
+
+    # -- interface ---------------------------------------------------------------------------------
+    def pod_body(self, job_id, token, cloud, gpu_id):
+        return {"name": POD_NAME_PREFIX + job_id, "image": self.image, "cloud": cloud,
+                "gpu": {"id": gpu_id, "count": 1, "minCudaVersion": self.min_cuda}, "disk": self.disk_gb,
+                "env": {"MDE_ENDPOINT": self.public_url, "MDE_JOB_ID": job_id, "MDE_JOB_TOKEN": token}}
+
+    def create(self, job_id, token, wall_limit_s, gpu):
+        """Walk the ladder until one POST /v2/pods returns 201; return the pod id. Raises NoCapacity."""
+        with self._lock:
+            for rung, (cloud, gpu_id) in enumerate(self.ladder, 1):
+                try: code, text = self._request("POST", "/v2/pods", self.pod_body(job_id, token, cloud, gpu_id))
+                except LauncherError as e: code, text = 0, str(e)
+                pod_id = None
+                if code == 201:                                       # a Pod body: carries env, so never logged
+                    try: pod_id = json.loads(text).get("id")
+                    except (ValueError, AttributeError): pod_id = None
+                    text = "<201 without pod id>"
+                log("launch.attempt", job=job_id, rung=rung, cloud=cloud, gpu_id=gpu_id, gpu=gpu, wall_limit_s=wall_limit_s,
+                    code=code, ok=bool(pod_id), **({} if pod_id else {"body": trunc(text)}))
+                if pod_id: return pod_id
+            raise NoCapacity("no rung of %d accepted job %s" % (len(self.ladder), job_id))
+
+    def delete(self, pod_id, retries=3):
+        """DELETE /v2/pods/{id}; 204 and 404 are success. 429/5xx/transport errors retry with backoff."""
+        last = None
+        for i in range(retries):
+            try: code, text = self._request("DELETE", "/v2/pods/" + pod_id)
+            except LauncherError as e: code, text = 0, str(e)
+            if code in (200, 202, 204, 404): return True
+            last = "%d %s" % (code, trunc(text))
+            if code and code != 429 and code < 500: break            # other 4xx: not retryable
+            if i + 1 < retries: time.sleep(self.backoff_s * (2 ** i))
+        raise LauncherError("delete %s failed: %s" % (pod_id, last))
+
+    def get(self, pod_id):
+        code, text = self._request("GET", "/v2/pods/" + pod_id)
+        if code == 404: return None
+        if code != 200: raise LauncherError("get %s: %d %s" % (pod_id, code, trunc(text)))
+        return json.loads(text)
+
+    def list_pods(self):
+        code, text = self._request("GET", "/v2/pods")
+        if code != 200: raise LauncherError("list pods: %d %s" % (code, trunc(text)))
+        data = json.loads(text)
+        items = data.get("items") if isinstance(data, dict) else data
+        return list(items or [])
+
+# ----------------------------------------------------------------------------- fake (tests / dry runs)
+
+class FakeLauncher:
+    """Same interface, in memory. `fail_create=True` raises NoCapacity; pod ids in `fail_delete` refuse deletion."""
+    kind = "fake"
+    def __init__(self, public_url=""):
+        self.public_url = public_url; self.pods = {}; self.deleted = []; self.calls = []
+        self.fail_create = False; self.fail_delete = set(); self._n = 0; self._lock = threading.Lock()
+
+    def add_pod(self, name, created_at=None, pod_id=None, env=None):
+        with self._lock:
+            self._n += 1; pid = pod_id or "fakepod%d" % self._n
+            self.pods[pid] = {"id": pid, "name": name, "status": "RUNNING", "cloud": "COMMUNITY",
+                              "createdAt": created_at or iso_now(), "env": dict(env or {})}
+            return pid
+
+    def create(self, job_id, token, wall_limit_s, gpu):
+        self.calls.append(("create", job_id))
+        log("launch.attempt", job=job_id, rung=1, cloud="FAKE", gpu_id="fake", gpu=gpu, wall_limit_s=wall_limit_s, ok=not self.fail_create)
+        if self.fail_create: raise NoCapacity("fake: no capacity")
+        return self.add_pod(POD_NAME_PREFIX + job_id, env={"MDE_ENDPOINT": self.public_url, "MDE_JOB_ID": job_id, "MDE_JOB_TOKEN": token})
+
+    def delete(self, pod_id):
+        self.calls.append(("delete", pod_id))
+        if pod_id in self.fail_delete: raise LauncherError("fake: delete refused for %s" % pod_id)
+        with self._lock: self.pods.pop(pod_id, None); self.deleted.append(pod_id)
+        return True
+
+    def get(self, pod_id): return self.pods.get(pod_id)
+    def list_pods(self): return [dict(p) for p in self.pods.values()]
diff --git a/hosted/endpoint/test_endpoint.py b/hosted/endpoint/test_endpoint.py
index 6cfe627..6c1c253 100644
--- a/hosted/endpoint/test_endpoint.py
+++ b/hosted/endpoint/test_endpoint.py
@@ -10,6 +10,7 @@
 sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
 import mde_endpoint as E
 import mde_admin as A
+import mde_launcher as L
 
 PRICE_STARTER, PRICE_LAB = "price_test_starter", "price_test_lab"
 WEBHOOK_SECRET = "whsec_test_" + "a" * 20
@@ -27,7 +28,7 @@ def fake_fetch(sid, secret):
     return FAKE_SESSIONS[sid]
 
 class Server:
-    def __init__(self, runners_open=False):
+    def __init__(self, runners_open=False, launcher=None):
         self.dir = tempfile.mkdtemp(prefix="mde-test-")
         env = {"MDE_DB": os.path.join(self.dir, "t.sqlite"), "MDE_BLOBS": os.path.join(self.dir, "blobs"), "MDE_BIND": "127.0.0.1:0",
                "STRIPE_SECRET_KEY": "sk_test_fake", "STRIPE_WEBHOOK_SECRET": WEBHOOK_SECRET,
@@ -35,6 +36,7 @@ def __init__(self, runners_open=False):
                "MDE_ADMIN_TOKEN": "admintok"}
         self.cfg = E.Config(env); self.srv, self.app = E.make_server(self.cfg)
         self.base = self.app.public_url
+        if launcher is not None: launcher.public_url = self.base; self.app.launcher = launcher
         self.t = threading.Thread(target=self.srv.serve_forever, daemon=True); self.t.start()
     def close(self):
         self.srv.shutdown(); self.srv.server_close(); self.app.db.c.close(); shutil.rmtree(self.dir, ignore_errors=True)
@@ -64,9 +66,11 @@ def admin_key(self, credit, email="op@example.test"):
 
 class Base(unittest.TestCase):
     runners_open = False
+    fake_launcher = False
     def setUp(self):
         self._orig = E.stripe_fetch_session; E.stripe_fetch_session = fake_fetch; FAKE_SESSIONS.clear()
-        self.s = Server(self.runners_open); self._log = io.StringIO(); self._logpatch = redirect_stdout(self._log); self._logpatch.__enter__()
+        self.fake = L.FakeLauncher() if self.fake_launcher else None
+        self.s = Server(self.runners_open, launcher=self.fake); self._log = io.StringIO(); self._logpatch = redirect_stdout(self._log); self._logpatch.__enter__()
     def tearDown(self):
         self._logpatch.__exit__(None, None, None); self.s.close(); E.stripe_fetch_session = self._orig
 
@@ -273,7 +277,188 @@ def test_pod_lost_not_billed_and_cancel(self):
         j2 = self.s.js("POST", "/v1/jobs", body={"input": "in.lmp"}, key=full)[1]["id"]
         code, st = self.s.js("DELETE", f"/v1/jobs/{j2}", key=full); self.assertEqual(code, 202); self.assertEqual(st["state"], "cancelled")
 
+class TestLauncherFlow(Base):
+    """Job lifecycle with a FakeLauncher injected: pods are created at start and gone at every terminal state."""
+    runners_open = True; fake_launcher = True
+
+    def started_job(self, credit=20):
+        full, kid = self.s.admin_key(credit)
+        jid = self.s.js("POST", "/v1/jobs", body={"input": "in.lmp", "gpu": "rtx4090", "wall_limit_s": 3600}, key=full)[1]["id"]
+        self.s.req("PUT", self.s.app.blob_url(f"{jid}.in.tar.gz")[0], raw=b"deck")
+        code, j = self.s.js("POST", f"/v1/jobs/{jid}/start", key=full); self.assertEqual((code, j["state"]), (202, "queued"))
+        self.assertTrue(self.s.app.join_bg()); return full, jid
+
+    def pod_token(self, jid):
+        pod = self.s.app.db.job(jid)["pod_id"]; return self.fake.pods[pod]["env"]["MDE_JOB_TOKEN"]
+
+    def test_start_launches_pod_then_done_deletes_it(self):
+        self.assertEqual(self.s.js("GET", "/v1/health")[1]["launcher"], "fake")
+        full, jid = self.started_job()
+        self.assertFalse(os.path.exists(self.s.app.launch_env))                       # no dev launch.env with a launcher
+        row = self.s.app.db.job(jid); st = self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]
+        self.assertEqual(st["state"], "launching"); self.assertEqual(st["pod_id"], row["pod_id"]); self.assertTrue(row["launched_at"])
+        pod = self.fake.pods[row["pod_id"]]
+        self.assertEqual(pod["name"], "mde-" + jid); self.assertEqual(pod["env"]["MDE_JOB_ID"], jid); self.assertEqual(pod["env"]["MDE_ENDPOINT"], self.s.base)
+        tok = pod["env"]["MDE_JOB_TOKEN"]; self.assertTrue(tok.startswith("jt_")); self.assertEqual(row["token_hash"], E.sha256(tok))
+        self.assertNotIn(tok, self._log.getvalue())
+        # Pod boots, heartbeats -> running; results; done -> pod deleted in the background.
+        code, spec = self.s.js("GET", f"/internal/jobs/{jid}", key=tok); self.assertEqual(code, 200); self.assertEqual(spec["wall_limit_s"], 3600)
+        self.s.js("POST", f"/internal/jobs/{jid}/heartbeat", body={"thermo_tail": ["x"], "elapsed_s": 1}, key=tok)
+        self.assertEqual(self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]["state"], "running")
+        self.s.req("PUT", spec["results_put_url"], raw=b"out")
+        code, j = self.s.js("POST", f"/internal/jobs/{jid}/done", body={"exitcode": 0, "elapsed_s": 10, "results_bytes": 3}, key=tok)
+        self.assertEqual((code, j["state"]), (200, "done")); self.assertTrue(self.s.app.join_bg())
+        self.assertEqual(self.fake.deleted, [row["pod_id"]]); self.assertEqual(self.fake.pods, {})
+        self.assertIn('"ev":"pod.deleted"', self._log.getvalue())
+        self.assertEqual(self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]["billed_s"], 10)
+
+    def test_cancel_deletes_pod(self):
+        full, jid = self.started_job(); pod = self.s.app.db.job(jid)["pod_id"]
+        code, st = self.s.js("DELETE", f"/v1/jobs/{jid}", key=full); self.assertEqual((code, st["state"]), (202, "cancelled"))
+        self.assertTrue(self.s.app.join_bg()); self.assertEqual(self.fake.deleted, [pod]); self.assertEqual(self.fake.pods, {})
+
+    def test_pod_lost_deletes_pod_unbilled(self):
+        full, jid = self.started_job(); pod = self.s.app.db.job(jid)["pod_id"]; tok = self.pod_token(jid)
+        self.s.js("POST", f"/internal/jobs/{jid}/heartbeat", body={"thermo_tail": [], "elapsed_s": 0}, key=tok)
+        self.s.app.db.set_job(jid, last_hb=time.time() - 1000, started="2020-01-01T00:00:00Z")
+        self.s.app.watchdog_once(); self.assertTrue(self.s.app.join_bg())
+        st = self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]
+        self.assertEqual((st["state"], st["error"], st["cost_usd"]), ("failed", "pod_lost", 0.0))
+        self.assertEqual(self.fake.deleted, [pod]); self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 20.0)
+
+    def test_launch_timeout_is_no_capacity_and_deletes_pod(self):
+        full, jid = self.started_job(); pod = self.s.app.db.job(jid)["pod_id"]
+        self.s.app.watchdog_once(); self.assertEqual(self.s.app.db.job(jid)["state"], "launching")         # fresh: untouched
+        self.s.app.db.set_job(jid, launched_at="2020-01-01T00:00:00Z")
+        self.s.app.watchdog_once(); self.assertTrue(self.s.app.join_bg())
+        st = self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]
+        self.assertEqual((st["state"], st["error"], st["cost_usd"]), ("failed", "no_capacity", 0.0))
+        self.assertEqual(self.fake.deleted, [pod]); self.assertIsNone(self.s.app.db.job(jid)["token_hash"])
+        self.assertIn('"ev":"job.launch_timeout"', self._log.getvalue())
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 20.0)
+
+    def test_no_capacity_from_launcher(self):
+        self.fake.fail_create = True
+        full, jid = self.started_job()
+        st = self.s.js("GET", f"/v1/jobs/{jid}", key=full)[1]
+        self.assertEqual((st["state"], st["error"], st["cost_usd"], st["pod_id"]), ("failed", "no_capacity", 0.0, None))
+        self.assertEqual(self.fake.pods, {}); self.assertIsNone(self.s.app.db.job(jid)["token_hash"])
+        self.assertIn('"ev":"job.no_capacity"', self._log.getvalue())
+        self.assertEqual(self.s.js("GET", "/v1/me", key=full)[1]["balance_usd"], 20.0)
+
+    def test_reaper(self):
+        full, jid = self.started_job(); live = self.s.app.db.job(jid)["pod_id"]
+        orphan = self.fake.add_pod("mde-MDJOB-20260101-NOJOB1")
+        other = self.fake.add_pod("someone-elses-pod")                                             # not ours: never touched
+        # A terminal job whose pod delete failed earlier (simulate by re-adding the pod after cancel).
+        full2, jid2 = self.started_job(); self.s.js("DELETE", f"/v1/jobs/{jid2}", key=full2); self.s.app.join_bg()
+        stale = self.fake.add_pod("mde-" + jid2, pod_id=self.s.app.db.job(jid2)["pod_id"]); self.fake.deleted.clear()
+        # A running job whose pod is older than wall_limit_s + 20 min.
+        full3, jid3 = self.started_job(); old = self.s.app.db.job(jid3)["pod_id"]
+        self.fake.pods[old]["createdAt"] = "2020-01-01T00:00:00.000Z"
+        n = self.s.app.reaper_once()
+        self.assertEqual(n, 3); self.assertEqual(sorted(self.fake.deleted), sorted([orphan, stale, old]))
+        self.assertIn(live, self.fake.pods); self.assertIn(other, self.fake.pods)
+        logs = self._log.getvalue()
+        for reason in ("no_job", "job_terminal", "overage"): self.assertIn('"reason":"%s"' % reason, logs)
+        # Stuck pod: three failed passes -> reaper.stuck.
+        stuck = self.fake.add_pod("mde-MDJOB-20260101-STUCK1"); self.fake.fail_delete.add(stuck)
+        for _ in range(3): self.s.app.reaper_once()
+        self.assertEqual(self.s.app.reaper_fail[stuck], 3); self.assertIn('"ev":"reaper.stuck"', self._log.getvalue())
+        self.fake.fail_delete.clear(); self.s.app.reaper_once(); self.assertNotIn(stuck, self.s.app.reaper_fail)
+
+class TestRunPodLauncher(unittest.TestCase):
+    """Request shaping against a monkeypatched transport; no network."""
+    KEY = "rpa_TESTKEY_" + "z" * 24
+    def launcher(self, **env):
+        base = {"RUNPOD_API_KEY": self.KEY, "MDE_PUBLIC_URL": "https://api.example.test/", "MDE_DB": "/nonexistent/x.sqlite"}
+        base.update(env); return L.RunPodLauncher(E.Config(base))
+
+    def test_create_body_and_ladder(self):
+        lc = self.launcher(); calls = []
+        def fake_request(method, path, body=None):
+            calls.append((method, path, body)); return (500, '{"error":"no capacity"}') if len(calls) == 1 else (201, '{"id":"pod123","name":"x"}')
+        lc._request = fake_request
+        log = io.StringIO()
+        with redirect_stdout(log): pid = lc.create("MDJOB-20260906-ABC123", "jt_" + "0" * 32, 3600, "rtx4090")
+        self.assertEqual(pid, "pod123"); self.assertEqual(len(calls), 2)
+        for (m, p, b), (cloud, gid) in zip(calls, L.DEFAULT_LADDER):
+            self.assertEqual((m, p), ("POST", "/v2/pods")); self.assertEqual(b["cloud"], cloud)
+            self.assertEqual(b["gpu"], {"id": gid, "count": 1, "minCudaVersion": "12.4"}); self.assertEqual(b["disk"], 20)
+            self.assertEqual(b["name"], "mde-MDJOB-20260906-ABC123"); self.assertEqual(b["image"], L.DEFAULT_IMAGE)
+            self.assertEqual(b["env"], {"MDE_ENDPOINT": "https://api.example.test", "MDE_JOB_ID": "MDJOB-20260906-ABC123", "MDE_JOB_TOKEN": "jt_" + "0" * 32})
+            self.assertNotIn("dataCenterIds", b)
+        out = log.getvalue(); self.assertEqual(out.count('"ev":"launch.attempt"'), 2); self.assertIn('"code":500', out)
+        self.assertNotIn(self.KEY, out); self.assertNotIn("jt_" + "0" * 32, out)
+
+    def test_config_overrides(self):
+        lc = self.launcher(MDE_RUNNER_IMAGE="ghcr.io/x/y:z", MDE_POD_DISK_GB="40", MDE_MIN_CUDA="12.8",
+                           MDE_GPU_LADDER="SECURE:NVIDIA A100 80GB PCIe, community:NVIDIA GeForce RTX 4090")
+        self.assertEqual(lc.ladder, [("SECURE", "NVIDIA A100 80GB PCIe"), ("COMMUNITY", "NVIDIA GeForce RTX 4090")])
+        b = lc.pod_body("J", "t", "SECURE", "NVIDIA A100 80GB PCIe")
+        self.assertEqual((b["image"], b["disk"], b["gpu"]["minCudaVersion"]), ("ghcr.io/x/y:z", 40, "12.8"))
+        with self.assertRaises(ValueError): L.parse_ladder("PRIVATE:foo")
+        with self.assertRaises(ValueError): L.parse_ladder("nocolon")
+
+    def test_all_rungs_fail_is_no_capacity(self):
+        lc = self.launcher(); lc._request = lambda m, p, body=None: (422, '{"error":"bad"}')
+        with redirect_stdout(io.StringIO()), self.assertRaises(L.NoCapacity): lc.create("J", "t", 60, "any")
+        # 201 without an id is also a failed rung, and its body is not echoed.
+        lc._request = lambda m, p, body=None: (201, '{"env":{"MDE_JOB_TOKEN":"jt_secret"}}'); out = io.StringIO()
+        with redirect_stdout(out), self.assertRaises(L.NoCapacity): lc.create("J", "t", 60, "any")
+        self.assertNotIn("jt_secret", out.getvalue())
+
+    def test_delete_semantics(self):
+        lc = self.launcher(); lc.backoff_s = 0; seq = []
+        def scripted(codes):
+            it = iter(codes)
+            def f(m, p, body=None):
+                seq.append((m, p)); return next(it), "{}"
+            return f
+        lc._request = scripted([204]); self.assertTrue(lc.delete("p1"))
+        lc._request = scripted([404]); self.assertTrue(lc.delete("p1"))
+        lc._request = scripted([429, 500, 204]); self.assertTrue(lc.delete("p1"))
+        lc._request = scripted([500, 500, 500])
+        with self.assertRaises(L.LauncherError): lc.delete("p1")
+        seq.clear(); lc._request = scripted([403])
+        with self.assertRaises(L.LauncherError): lc.delete("p1")
+        self.assertEqual(seq, [("DELETE", "/v2/pods/p1")])                     # other 4xx: no retry
+
+    def test_get_and_list(self):
+        lc = self.launcher()
+        lc._request = lambda m, p, body=None: (200, '{"items":[{"id":"a","name":"mde-x"}]}')
+        self.assertEqual([p["id"] for p in lc.list_pods()], ["a"])
+        lc._request = lambda m, p, body=None: (200, '[{"id":"b"}]'); self.assertEqual(lc.list_pods()[0]["id"], "b")
+        lc._request = lambda m, p, body=None: (404, ""); self.assertIsNone(lc.get("zz"))
+        lc._request = lambda m, p, body=None: (200, '{"id":"zz","status":"RUNNING"}'); self.assertEqual(lc.get("zz")["status"], "RUNNING")
+        lc._request = lambda m, p, body=None: (500, "boom")
+        with self.assertRaises(L.LauncherError): lc.list_pods()
+
+    def test_authorization_header_and_url(self):
+        lc = self.launcher(); seen = []
+        def fake_open(req):
+            seen.append(req); return 204, ""
+        lc._open = fake_open; lc.delete("p9")
+        req = seen[0]; self.assertEqual(req.full_url, "https://api.runpod.io/v2/pods/p9"); self.assertEqual(req.get_method(), "DELETE")
+        auth = req.get_header("Authorization"); self.assertTrue(auth and auth.startswith("Bearer ") and len(auth) == len("Bearer ") + len(self.KEY))
+        self.assertEqual(req.timeout if hasattr(req, "timeout") else lc.timeout, lc.timeout)
+        with self.assertRaises(ValueError): L.RunPodLauncher(E.Config({"RUNPOD_API_KEY": "", "MDE_DB": "/nonexistent/x"}))
+
+    def test_pod_age(self):
+        self.assertAlmostEqual(L.pod_age_s({"createdAt": "2020-01-01T00:00:00.000Z"}, now_ts=1577836800 + 90), 90, places=3)
+        self.assertAlmostEqual(L.pod_age_s({"createdAt": "2020-01-01T01:00:00+01:00"}, now_ts=1577836800 + 5), 5, places=3)
+        self.assertIsNone(L.pod_age_s({"createdAt": "garbage"})); self.assertIsNone(L.pod_age_s({}))
+
 class TestUnits(unittest.TestCase):
+    def test_schema_migration_adds_pod_columns(self):
+        d = tempfile.mkdtemp(prefix="mde-mig-"); path = os.path.join(d, "old.sqlite")
+        import sqlite3
+        c = sqlite3.connect(path)
+        c.executescript(E.SCHEMA.replace(", pod_id text, launched_at text", "")); c.close()
+        db = E.DB(path); cols = {r["name"] for r in db.q("pragma table_info(jobs)")}
+        self.assertIn("pod_id", cols); self.assertIn("launched_at", cols)
+        db2 = E.DB(path); db.c.close(); db2.c.close(); shutil.rmtree(d, ignore_errors=True)      # second open: duplicate column ignored
+
     def test_signature_roundtrip(self):
         p = b'{"a":1}'; h = E.stripe_sign(p, "s")
         self.assertTrue(E.verify_stripe_signature(p, h, "s")); self.assertFalse(E.verify_stripe_signature(p, h, "t"))

From 21dd63d7eaf0ea8c8b7437971781e426c5e58cee Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 15:53:36 -0400
Subject: [PATCH 61/66] =?UTF-8?q?deploy:=20ship=20mde=5Flauncher.py=20(fou?=
 =?UTF-8?q?nd=20on=20redeploy=20=E2=80=94=20service=20failed=20to=20import?=
 =?UTF-8?q?)?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 hosted/endpoint/deploy/bootstrap.sh | 3 ++-
 hosted/endpoint/deploy/deploy.sh    | 4 ++--
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/hosted/endpoint/deploy/bootstrap.sh b/hosted/endpoint/deploy/bootstrap.sh
index 47d00d3..1d3a5ed 100755
--- a/hosted/endpoint/deploy/bootstrap.sh
+++ b/hosted/endpoint/deploy/bootstrap.sh
@@ -36,6 +36,7 @@ install -d -o caddy -g caddy -m 755 /var/log/caddy 2>/dev/null || true
 echo "== files"
 install -o root -g root -m 755 "$SRC/mde_endpoint.py" /opt/mde/mde_endpoint.py
 install -o root -g root -m 755 "$SRC/mde_admin.py" /opt/mde/mde_admin.py
+install -o root -g root -m 644 "$SRC/mde_launcher.py" /opt/mde/mde_launcher.py
 ln -sf /opt/mde/mde_admin.py /usr/local/bin/mde-admin
 install -o root -g root -m 644 "$HERE/mde-endpoint.service" /etc/systemd/system/mde-endpoint.service
 install -o root -g root -m 644 "$HERE/Caddyfile" /etc/caddy/Caddyfile
@@ -45,7 +46,7 @@ if [ ! -f /etc/mde/endpoint.env ]; then
   install -o root -g mde -m 640 "$HERE/endpoint.env.example" /etc/mde/endpoint.env
   echo "!! /etc/mde/endpoint.env is the EXAMPLE — fill in the real values, then: systemctl restart mde-endpoint"
 fi
-python3 -m py_compile /opt/mde/mde_endpoint.py /opt/mde/mde_admin.py
+python3 -m py_compile /opt/mde/mde_endpoint.py /opt/mde/mde_admin.py /opt/mde/mde_launcher.py
 
 echo "== services"
 systemctl daemon-reload
diff --git a/hosted/endpoint/deploy/deploy.sh b/hosted/endpoint/deploy/deploy.sh
index 850aebf..ba70228 100755
--- a/hosted/endpoint/deploy/deploy.sh
+++ b/hosted/endpoint/deploy/deploy.sh
@@ -8,11 +8,11 @@ PUBLIC=${2:-api.forcefieldsilicon.com}
 HERE=$(cd "$(dirname "$0")" && pwd); SRC=$(dirname "$HERE")
 STAGE=/root/mde-deploy
 
-python3 -m py_compile "$SRC/mde_endpoint.py" "$SRC/mde_admin.py"
+python3 -m py_compile "$SRC/mde_endpoint.py" "$SRC/mde_admin.py" "$SRC/mde_launcher.py"
 ( cd "$SRC" && python3 test_endpoint.py -q ) || { echo "tests failed; not deploying" >&2; exit 1; }
 
 rsync -az --delete --exclude '__pycache__' --exclude '*.pyc' \
-  "$SRC/mde_endpoint.py" "$SRC/mde_admin.py" "$SRC/deploy" "$TARGET:$STAGE/"
+  "$SRC/mde_endpoint.py" "$SRC/mde_admin.py" "$SRC/mde_launcher.py" "$SRC/deploy" "$TARGET:$STAGE/"
 ssh "$TARGET" "bash $STAGE/deploy/bootstrap.sh && systemctl restart mde-endpoint && sleep 1 && journalctl -u mde-endpoint -n 3 --no-pager"
 
 echo "== public health"

From ef78808ab5fa702b7c629580cf111377888807d0 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 16:03:22 -0400
Subject: [PATCH 62/66] =?UTF-8?q?runner:=20write=20hostdiag.txt=20(nvidia-?=
 =?UTF-8?q?smi,=20devices,=20libcuda)=20into=20results=20=E2=80=94=20Commu?=
 =?UTF-8?q?nity=20cudaErrorUnknown=20was=20undiagnosable?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 docker/runner-gpu/runner.sh | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/docker/runner-gpu/runner.sh b/docker/runner-gpu/runner.sh
index c9d1b91..82d20c7 100755
--- a/docker/runner-gpu/runner.sh
+++ b/docker/runner-gpu/runner.sh
@@ -33,6 +33,10 @@ curl -sS -m 600 -o "$IN" "$INPUT_URL" || finish 71 fetch_input
 tar -tzf "$IN" | grep -Eq '(^|/)\.\.(/|$)|^/' && finish 72 unsafe_tarball
 tar -xzf "$IN" -C "$WORK" || finish 72 untar
 [ -f "$WORK/$INPUT" ] || finish 72 input_missing
+# 2b. host diagnostics into the results (driver/GPU/CUDA visibility) — makes a bad host explainable
+{ echo "== $(date -u +%FT%TZ) pod host diag"; nvidia-smi --query-gpu=name,driver_version,memory.total --format=csv,noheader 2>&1 | head -3
+  echo "cuda devices: $(ls /dev/nvidia* 2>/dev/null | tr '\n' ' ')"; echo "libcuda: $(ls /usr/lib/x86_64-linux-gnu/libcuda.so.* 2>/dev/null | head -1)"
+  echo "env: $(env | grep -E '^(NVIDIA|CUDA)' | tr '\n' ' ')"; } > "$WORK/hostdiag.txt" 2>&1
 # 3. run with heartbeat (last 20 thermo-ish lines of the log)
 [ -z "$LAUNCH" ] || [ "$LAUNCH" = default ] && LAUNCH='{lmp} -in {input} -k on g 1 -sf kk -pk kokkos newton on neigh half -log log.lammps'
 CMD=${LAUNCH//\{lmp\}/$LMP}; CMD=${CMD//\{input\}/$INPUT}

From 6bfcb44395e695790906d9edfea17beb908d04b1 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 16:17:36 -0400
Subject: [PATCH 63/66] =?UTF-8?q?launcher:=20live=20GET=20/v2/pods=20wraps?=
 =?UTF-8?q?=20as=20{pods:[...]}=20=E2=80=94=20reaper=20saw=20nothing;=20te?=
 =?UTF-8?q?st=20covers=20live=20shape?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 hosted/endpoint/mde_launcher.py  | 5 +++--
 hosted/endpoint/test_endpoint.py | 2 ++
 2 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/hosted/endpoint/mde_launcher.py b/hosted/endpoint/mde_launcher.py
index b773140..ba93b26 100644
--- a/hosted/endpoint/mde_launcher.py
+++ b/hosted/endpoint/mde_launcher.py
@@ -9,7 +9,7 @@
   POST   /v2/pods        201 Pod            create; any other status = this ladder rung failed
   GET    /v2/pods/{id}   200 Pod            status in PROVISIONING STARTING RUNNING EXITED ERROR TERMINATED
   DELETE /v2/pods/{id}   204 (404 = gone)   idempotent
-  GET    /v2/pods        200 {"items":[Pod]} (older shape: a bare list)
+  GET    /v2/pods        200 {"pods":[Pod]} (live) | {"items":[Pod]} (docs) | bare list
 
 Logging discipline: the API key is only ever a header; request bodies (they carry the job token) are never
 logged; Pod objects returned by RunPod carry the pod env (job token) and are never logged either -- only
@@ -149,7 +149,8 @@ def list_pods(self):
         code, text = self._request("GET", "/v2/pods")
         if code != 200: raise LauncherError("list pods: %d %s" % (code, trunc(text)))
         data = json.loads(text)
-        items = data.get("items") if isinstance(data, dict) else data
+        # live API (2026-09) wraps as {"pods":[...]}; OpenAPI example says {"items":[...]}; older: bare list
+        items = (data.get("pods") or data.get("items")) if isinstance(data, dict) else data
         return list(items or [])
 
 # ----------------------------------------------------------------------------- fake (tests / dry runs)
diff --git a/hosted/endpoint/test_endpoint.py b/hosted/endpoint/test_endpoint.py
index 6c1c253..e7da28f 100644
--- a/hosted/endpoint/test_endpoint.py
+++ b/hosted/endpoint/test_endpoint.py
@@ -429,6 +429,8 @@ def test_get_and_list(self):
         lc._request = lambda m, p, body=None: (200, '{"items":[{"id":"a","name":"mde-x"}]}')
         self.assertEqual([p["id"] for p in lc.list_pods()], ["a"])
         lc._request = lambda m, p, body=None: (200, '[{"id":"b"}]'); self.assertEqual(lc.list_pods()[0]["id"], "b")
+        lc._request = lambda m, p, body=None: (200, '{"pods":[{"id":"c","name":"mde-y"}]}')   # LIVE shape (2026-09-06)
+        self.assertEqual([p["id"] for p in lc.list_pods()], ["c"])
         lc._request = lambda m, p, body=None: (404, ""); self.assertIsNone(lc.get("zz"))
         lc._request = lambda m, p, body=None: (200, '{"id":"zz","status":"RUNNING"}'); self.assertEqual(lc.get("zz")["status"], "RUNNING")
         lc._request = lambda m, p, body=None: (500, "boom")

From 6858824aa3113e463ff472f411370d236c8e2d21 Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 16:28:18 -0400
Subject: [PATCH 64/66] =?UTF-8?q?pod-side=20TTL:=20launcher=20passes=20MDE?=
 =?UTF-8?q?=5FWALL=5FLIMIT=5FS,=20start.sh=20runs=20runner=20under=20timeo?=
 =?UTF-8?q?ut(wall+600)=20=E2=80=94=20CONTRACT=20pod-lifecycle=20enforcer?=
 =?UTF-8?q?=203;=20hourly=20sqlite=20backup=20timer?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 docker/runner-gpu/start.sh                |  6 +++++-
 hosted/endpoint/deploy/bootstrap.sh       |  4 ++++
 hosted/endpoint/deploy/mde-backup.service |  7 +++++++
 hosted/endpoint/deploy/mde-backup.sh      | 13 +++++++++++++
 hosted/endpoint/deploy/mde-backup.timer   |  8 ++++++++
 hosted/endpoint/mde_launcher.py           |  3 ++-
 hosted/endpoint/test_endpoint.py          |  2 +-
 7 files changed, 40 insertions(+), 3 deletions(-)
 create mode 100644 hosted/endpoint/deploy/mde-backup.service
 create mode 100644 hosted/endpoint/deploy/mde-backup.sh
 create mode 100644 hosted/endpoint/deploy/mde-backup.timer

diff --git a/docker/runner-gpu/start.sh b/docker/runner-gpu/start.sh
index 237bd55..dd492d1 100644
--- a/docker/runner-gpu/start.sh
+++ b/docker/runner-gpu/start.sh
@@ -1,7 +1,11 @@
 #!/bin/sh
 # Pod entrypoint: install the operator's public key, report the GPU, serve ssh.
 set -eu
-if [ -n "${MDE_JOB_ID:-}" ]; then exec /usr/local/bin/runner.sh; fi   # production: pull one job, exit
+if [ -n "${MDE_JOB_ID:-}" ]; then
+  # production: pull one job, exit. Pod-side TTL (CONTRACT "Pod lifecycle" #3): even with the endpoint
+  # unreachable, this container ends at wall+600 s, so GPU billing is bounded without any outside help.
+  exec timeout --signal=TERM --kill-after=60 "$(( ${MDE_WALL_LIMIT_S:-86400} + 600 ))" /usr/local/bin/runner.sh
+fi
 if [ -n "${PUBLIC_KEY:-}" ]; then
   printf '%s\n' "$PUBLIC_KEY" >> /root/.ssh/authorized_keys
   chmod 600 /root/.ssh/authorized_keys
diff --git a/hosted/endpoint/deploy/bootstrap.sh b/hosted/endpoint/deploy/bootstrap.sh
index 1d3a5ed..1f49b8d 100755
--- a/hosted/endpoint/deploy/bootstrap.sh
+++ b/hosted/endpoint/deploy/bootstrap.sh
@@ -39,6 +39,9 @@ install -o root -g root -m 755 "$SRC/mde_admin.py" /opt/mde/mde_admin.py
 install -o root -g root -m 644 "$SRC/mde_launcher.py" /opt/mde/mde_launcher.py
 ln -sf /opt/mde/mde_admin.py /usr/local/bin/mde-admin
 install -o root -g root -m 644 "$HERE/mde-endpoint.service" /etc/systemd/system/mde-endpoint.service
+install -o root -g root -m 755 "$HERE/mde-backup.sh" /opt/mde/mde-backup.sh
+install -o root -g root -m 644 "$HERE/mde-backup.service" /etc/systemd/system/mde-backup.service
+install -o root -g root -m 644 "$HERE/mde-backup.timer" /etc/systemd/system/mde-backup.timer
 install -o root -g root -m 644 "$HERE/Caddyfile" /etc/caddy/Caddyfile
 install -d -m 755 /etc/systemd/system/caddy.service.d
 install -o root -g root -m 644 "$HERE/caddy-override.conf" /etc/systemd/system/caddy.service.d/override.conf
@@ -52,6 +55,7 @@ echo "== services"
 systemctl daemon-reload
 systemctl enable --now caddy >/dev/null
 systemctl enable mde-endpoint >/dev/null
+systemctl enable --now mde-backup.timer >/dev/null
 systemctl restart mde-endpoint
 caddy validate --config /etc/caddy/Caddyfile >/dev/null
 chown -R caddy:caddy /var/log/caddy   # validate (run as root) may have created the access log root-owned
diff --git a/hosted/endpoint/deploy/mde-backup.service b/hosted/endpoint/deploy/mde-backup.service
new file mode 100644
index 0000000..d80e501
--- /dev/null
+++ b/hosted/endpoint/deploy/mde-backup.service
@@ -0,0 +1,7 @@
+[Unit]
+Description=MDEngine ledger sqlite backup
+[Service]
+Type=oneshot
+User=mde
+EnvironmentFile=/etc/mde/endpoint.env
+ExecStart=/opt/mde/mde-backup.sh
diff --git a/hosted/endpoint/deploy/mde-backup.sh b/hosted/endpoint/deploy/mde-backup.sh
new file mode 100644
index 0000000..e1cd938
--- /dev/null
+++ b/hosted/endpoint/deploy/mde-backup.sh
@@ -0,0 +1,13 @@
+#!/bin/bash
+# Hourly consistent snapshot of the ledger db (sqlite online backup), 72 h rotation + daily keep 30.
+# Installed by bootstrap.sh as /opt/mde/mde-backup.sh with a systemd timer. Off-box copy is pulled
+# by the operator workstation (see README "Backups"); Hetzner server snapshots are the second layer.
+set -euo pipefail
+DB=${MDE_DB:-/var/lib/mde/mde.sqlite}; OUT=/var/lib/mde/backups; mkdir -p "$OUT/hourly" "$OUT/daily"
+ts=$(date -u +%Y%m%dT%H%MZ); day=$(date -u +%Y%m%d)
+sqlite3 "$DB" ".backup '$OUT/hourly/mde-$ts.sqlite'"
+gzip -f "$OUT/hourly/mde-$ts.sqlite"
+[ -e "$OUT/daily/mde-$day.sqlite.gz" ] || cp "$OUT/hourly/mde-$ts.sqlite.gz" "$OUT/daily/mde-$day.sqlite.gz"
+ls -1t "$OUT/hourly"/*.gz 2>/dev/null | tail -n +73 | xargs -r rm -f
+ls -1t "$OUT/daily"/*.gz  2>/dev/null | tail -n +31 | xargs -r rm -f
+sha256sum "$OUT/hourly/mde-$ts.sqlite.gz" | cut -c1-16
diff --git a/hosted/endpoint/deploy/mde-backup.timer b/hosted/endpoint/deploy/mde-backup.timer
new file mode 100644
index 0000000..70d346b
--- /dev/null
+++ b/hosted/endpoint/deploy/mde-backup.timer
@@ -0,0 +1,8 @@
+[Unit]
+Description=Hourly MDEngine ledger backup
+[Timer]
+OnCalendar=hourly
+RandomizedDelaySec=120
+Persistent=true
+[Install]
+WantedBy=timers.target
diff --git a/hosted/endpoint/mde_launcher.py b/hosted/endpoint/mde_launcher.py
index ba93b26..57ec45a 100644
--- a/hosted/endpoint/mde_launcher.py
+++ b/hosted/endpoint/mde_launcher.py
@@ -109,7 +109,8 @@ def _request(self, method, path, body=None):
     def pod_body(self, job_id, token, cloud, gpu_id):
         return {"name": POD_NAME_PREFIX + job_id, "image": self.image, "cloud": cloud,
                 "gpu": {"id": gpu_id, "count": 1, "minCudaVersion": self.min_cuda}, "disk": self.disk_gb,
-                "env": {"MDE_ENDPOINT": self.public_url, "MDE_JOB_ID": job_id, "MDE_JOB_TOKEN": token}}
+                "env": {"MDE_ENDPOINT": self.public_url, "MDE_JOB_ID": job_id, "MDE_JOB_TOKEN": token,
+                        "MDE_WALL_LIMIT_S": str(int(wall_limit_s))}}   # pod-side TTL (start.sh): wall + 600 s
 
     def create(self, job_id, token, wall_limit_s, gpu):
         """Walk the ladder until one POST /v2/pods returns 201; return the pod id. Raises NoCapacity."""
diff --git a/hosted/endpoint/test_endpoint.py b/hosted/endpoint/test_endpoint.py
index e7da28f..e14ebe3 100644
--- a/hosted/endpoint/test_endpoint.py
+++ b/hosted/endpoint/test_endpoint.py
@@ -386,7 +386,7 @@ def fake_request(method, path, body=None):
             self.assertEqual((m, p), ("POST", "/v2/pods")); self.assertEqual(b["cloud"], cloud)
             self.assertEqual(b["gpu"], {"id": gid, "count": 1, "minCudaVersion": "12.4"}); self.assertEqual(b["disk"], 20)
             self.assertEqual(b["name"], "mde-MDJOB-20260906-ABC123"); self.assertEqual(b["image"], L.DEFAULT_IMAGE)
-            self.assertEqual(b["env"], {"MDE_ENDPOINT": "https://api.example.test", "MDE_JOB_ID": "MDJOB-20260906-ABC123", "MDE_JOB_TOKEN": "jt_" + "0" * 32})
+            self.assertEqual(b["env"], {"MDE_ENDPOINT": "https://api.example.test", "MDE_JOB_ID": "MDJOB-20260906-ABC123", "MDE_JOB_TOKEN": "jt_" + "0" * 32, "MDE_WALL_LIMIT_S": "3600"})
             self.assertNotIn("dataCenterIds", b)
         out = log.getvalue(); self.assertEqual(out.count('"ev":"launch.attempt"'), 2); self.assertIn('"code":500', out)
         self.assertNotIn(self.KEY, out); self.assertNotIn("jt_" + "0" * 32, out)

From 222fa8f4436846ea5bdc9ae77ecbb73d8ea9cd8e Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 16:29:49 -0400
Subject: [PATCH 65/66] launcher: thread wall_limit_s into pod_body (fix
 NameError caught by tests)

---
 hosted/endpoint/mde_launcher.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/hosted/endpoint/mde_launcher.py b/hosted/endpoint/mde_launcher.py
index 57ec45a..7634b1b 100644
--- a/hosted/endpoint/mde_launcher.py
+++ b/hosted/endpoint/mde_launcher.py
@@ -106,7 +106,7 @@ def _request(self, method, path, body=None):
         return self._open(req)
 
     # -- interface ---------------------------------------------------------------------------------
-    def pod_body(self, job_id, token, cloud, gpu_id):
+    def pod_body(self, job_id, token, cloud, gpu_id, wall_limit_s=86400):
         return {"name": POD_NAME_PREFIX + job_id, "image": self.image, "cloud": cloud,
                 "gpu": {"id": gpu_id, "count": 1, "minCudaVersion": self.min_cuda}, "disk": self.disk_gb,
                 "env": {"MDE_ENDPOINT": self.public_url, "MDE_JOB_ID": job_id, "MDE_JOB_TOKEN": token,
@@ -116,7 +116,7 @@ def create(self, job_id, token, wall_limit_s, gpu):
         """Walk the ladder until one POST /v2/pods returns 201; return the pod id. Raises NoCapacity."""
         with self._lock:
             for rung, (cloud, gpu_id) in enumerate(self.ladder, 1):
-                try: code, text = self._request("POST", "/v2/pods", self.pod_body(job_id, token, cloud, gpu_id))
+                try: code, text = self._request("POST", "/v2/pods", self.pod_body(job_id, token, cloud, gpu_id, wall_limit_s))
                 except LauncherError as e: code, text = 0, str(e)
                 pod_id = None
                 if code == 201:                                       # a Pod body: carries env, so never logged

From 4eac8a020435d9fe33ad3f7b5834bf60fdb50ece Mon Sep 17 00:00:00 2001
From: Arvand Navabi 
Date: Sun, 6 Sep 2026 16:32:23 -0400
Subject: [PATCH 66/66] untrack mock pycache

---
 .../__pycache__/mock_endpoint.cpython-314.pyc   | Bin 22368 -> 0 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 delete mode 100644 hosted/mock/__pycache__/mock_endpoint.cpython-314.pyc

diff --git a/hosted/mock/__pycache__/mock_endpoint.cpython-314.pyc b/hosted/mock/__pycache__/mock_endpoint.cpython-314.pyc
deleted file mode 100644
index 68f4e7a3c668507550105cfd5a77e925fb83ca0c..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

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