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fix: ELEMENTAL_TE_SOURCE was never applied to the submitted job #353

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fix: ELEMENTAL_TE_SOURCE was never applied to the submitted job #353

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46 changes: 32 additions & 14 deletions other/materials_designer/workflows/formation_energy.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -457,17 +457,35 @@
]
},
{
"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"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "33",
"id": "34",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -482,7 +500,7 @@
},
{
"cell_type": "markdown",
"id": "34",
"id": "35",
"metadata": {},
"source": [
"## 6. Create the compute configuration\n",
Expand All @@ -492,7 +510,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "35",
"id": "36",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -502,7 +520,7 @@
},
{
"cell_type": "markdown",
"id": "36",
"id": "37",
"metadata": {},
"source": [
"### 6.2. Create compute configuration\n"
Expand All @@ -511,7 +529,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "37",
"id": "38",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -528,7 +546,7 @@
},
{
"cell_type": "markdown",
"id": "38",
"id": "39",
"metadata": {},
"source": [
"## 7. Create the Formation Energy job\n",
Expand All @@ -538,7 +556,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "39",
"id": "40",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -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"
Expand All @@ -570,7 +588,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "41",
"id": "42",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -581,7 +599,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "42",
"id": "43",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -592,7 +610,7 @@
},
{
"cell_type": "markdown",
"id": "43",
"id": "44",
"metadata": {},
"source": [
"## 8. Retrieve results\n",
Expand All @@ -602,7 +620,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "44",
"id": "45",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -615,7 +633,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "45",
"id": "46",
"metadata": {},
"outputs": [],
"source": []
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