PQSetup

Prepare and validate PQ simulation inputs in a local browser interface.

PQSetup builds the input package. PQ runs it.

Documentation

Install

Python 3.11 or newer. The UI ships inside the package; Node.js is not required.

python3 -m venv .venv
source .venv/bin/activate
python -m pip install MolarVerse-PQSetup

From a local clone (contributors):

python -m pip install .

Quick Start

pqsetup

Keep the water example, choose a method, review the inputs, download the package, then run it where PQ is installed:

unzip water-nvt.zip -d water-nvt
cd water-nvt
./run.sh /path/to/PQ

Check what this machine can see:

pqsetup doctor
pqsetup --pq-executable /path/to/PQ doctor

Validate an existing input:

pqsetup validate run.in

PQSetup does not submit jobs or run the simulation. It writes inputs for the stable PQ v0.7.0 release.

Documentation

• Getting started — install, environment checks, and the first run package
• Build a run — Structure, Method, Run, Output, and keyboard shortcuts
• Validation — local preflight, environment discovery, and PQ parser checks
• Run packages — package layout, restart order, and the project manifest
• Command line — serve, doctor, and validate
• Compatibility — supported structure formats, cells, and calculators
• Advanced settings — the optional PQ keywords per calculator and force field

Development

python -m pip install -e ".[test]"
npm --prefix frontend ci
python -m pytest
npm --prefix frontend test
npm --prefix frontend run build

The interface's theme lives in frontend/packages/pq-design (@molarverse/pq-design), a workspace package meant to be shared with PQViewer and PQEnalyzer. See the development guide.