From 300f11fb9cc61c4a77a738412b110eb09de57203 Mon Sep 17 00:00:00 2001
From: VsevolodX <vsevolodbiryukov@icloud.com>
Date: Fri, 31 Jul 2026 17:55:33 -0700
Subject: [PATCH] fix: ELEMENTAL_TE_SOURCE parameter was never applied to the
 submitted job

The notebook's cell 4.2 uses ELEMENTAL_TE_SOURCE to preview which
total_energy properties would be resolved, but formation_workflow (the
object actually passed to create_job) was never patched with it -- the
Resolve Total Energies for Elemental Materials subworkflow always ran
with its standata-hardcoded 'public' value regardless of the parameter,
so the preview and the real computation could silently disagree.

Patch the workflow's assign-source-of-te-for-an-element unit the same
way SCF_KGRID already patches pw_scf, right after the workflow object
is created and before it's saved/submitted.
---
 .../workflows/formation_energy.ipynb          | 46 +++++++++++++------
 1 file changed, 32 insertions(+), 14 deletions(-)

diff --git a/other/materials_designer/workflows/formation_energy.ipynb b/other/materials_designer/workflows/formation_energy.ipynb
index d2f8efc6..f7cf2f3a 100644
--- a/other/materials_designer/workflows/formation_energy.ipynb
+++ b/other/materials_designer/workflows/formation_energy.ipynb
@@ -457,9 +457,27 @@
    ]
   },
   {
-   "cell_type": "markdown",
+   "cell_type": "code",
+   "execution_count": null,
    "id": "32",
    "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Elemental total energy source: which owner's total_energy properties the\n",
+    "# job itself resolves at runtime, via the Resolve Total Energies for Elemental\n",
+    "# Materials subworkflow (index 2, same lookup cell 4.2 uses above). Must be\n",
+    "# patched here -- the cell 4.2 preview only reads properties for display, it\n",
+    "# does not affect the submitted job.\n",
+    "resolve_te_subworkflow = formation_workflow.subworkflows[2]\n",
+    "te_source_unit = resolve_te_subworkflow.get_unit_by_name(name=\"assign-source-of-te-for-an-element\")\n",
+    "te_source_unit.value = repr(ELEMENTAL_TE_SOURCE)\n",
+    "resolve_te_subworkflow.set_unit(te_source_unit)\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "33",
+   "metadata": {},
    "source": [
     "### 5.4. Save workflow to collection\n"
    ]
@@ -467,7 +485,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "33",
+   "id": "34",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -482,7 +500,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "34",
+   "id": "35",
    "metadata": {},
    "source": [
     "## 6. Create the compute configuration\n",
@@ -492,7 +510,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "35",
+   "id": "36",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -502,7 +520,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "36",
+   "id": "37",
    "metadata": {},
    "source": [
     "### 6.2. Create compute configuration\n"
@@ -511,7 +529,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "37",
+   "id": "38",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -528,7 +546,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "38",
+   "id": "39",
    "metadata": {},
    "source": [
     "## 7. Create the Formation Energy job\n",
@@ -538,7 +556,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "39",
+   "id": "40",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -561,7 +579,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "40",
+   "id": "41",
    "metadata": {},
    "source": [
     "### 7.2. Submit the Formation Energy job and monitor the status\n"
@@ -570,7 +588,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "41",
+   "id": "42",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -581,7 +599,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "42",
+   "id": "43",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -592,7 +610,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "43",
+   "id": "44",
    "metadata": {},
    "source": [
     "## 8. Retrieve results\n",
@@ -602,7 +620,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "44",
+   "id": "45",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -615,7 +633,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "45",
+   "id": "46",
    "metadata": {},
    "outputs": [],
    "source": []