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Merged
VsevolodX merged 9 commits into from
Jun 24, 2026
Merged

Feat/sof 7938 #337

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98705e8
update: necessary deps
VsevolodX Jun 24, 2026
e49e81d
update: verify BS works
VsevolodX Jun 24, 2026
29b74cc
update: BS magn + DFT + U
VsevolodX Jun 24, 2026
c7bd92f
update: make patch work with current prod versions
VsevolodX Jun 24, 2026
615783e
tmp: pin versions
VsevolodX Jun 24, 2026
ae37e92
update: verify bS DFT+U works
VsevolodX Jun 24, 2026
c0433ab
update: bs hse to have qgrid and results
VsevolodX Jun 24, 2026
75e862c
chore: linet
VsevolodX Jun 24, 2026
b249843
chore: lint
VsevolodX Jun 24, 2026
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25 changes: 18 additions & 7 deletions other/materials_designer/workflows/band_structure.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -118,13 +118,19 @@
"\n",
"# K-grids and k-path\n",
"RELAXATION_KGRID = None # e.g. [4, 4, 4]\n",
"SCF_KGRID = None # e.g. [8, 8, 8]\n",
"NSCF_KGRID = None # e.g. [12, 12, 12] — used for band_structure_dos\n",
"KPATH = [{\"point\": \"Г\", \"steps\": 10}, {\"point\": \"M\", \"steps\": 10}, {\"point\": \"K\", \"steps\": 10}, {\"point\": \"Г\", \"steps\": 10}] # e.g. [{\"point\": \"Г\", \"steps\": 10}, {\"point\": \"M\", \"steps\": 10}, {\"point\": \"K\", \"steps\": 10}, {\"point\": \"Г\", \"steps\": 10}]\n",
"SCF_KGRID = None # e.g. [8, 8, 8]\n",
"NSCF_KGRID = None # e.g. [12, 12, 12] — used for band_structure_dos\n",
"KPATH = None # [{\"point\": \"Г\", \"steps\": 10}, {\"point\": \"M\", \"steps\": 10}, {\"point\": \"K\", \"steps\": 10}, {\"point\": \"Г\", \"steps\": 10}]\n",
"\n",
"# Energy cutoffs\n",
"ECUTWFC = 40\n",
"ECUTRHO = 200"
"ECUTRHO = 200\n",
"\n",
"# Additional QE input parameters per unit\n",
"# Format: {\"unit_name\": {\"namelist\": {\"parameter\": value}}}\n",
"ADDITIONAL_PARAMETERS = {\n",
" # \"pw_nscf\": {\"system\": {\"occupations\": \"tetrahedra_opt\"}},\n",
"}"
]
},
{
Expand Down Expand Up @@ -390,6 +396,8 @@
"source": [
"from mat3ra.wode.context.providers import PlanewaveCutoffsContextProvider, PointsGridDataProvider, \\\n",
" PointsPathDataProvider\n",
"from mat3ra.notebooks_utils.workflow import patch_workflow_qe_input\n",
"\n",
"\n",
"bs_subworkflow = workflow.subworkflows[1 if ADD_RELAXATION else 0]\n",
"\n",
Expand Down Expand Up @@ -423,7 +431,11 @@
" unit = swf.get_unit_by_name(name=unit_name)\n",
" if unit:\n",
" unit.add_context(cutoffs_context)\n",
" swf.set_unit(unit)"
" swf.set_unit(unit)\n",
"\n",
"if ADDITIONAL_PARAMETERS:\n",
" for unit_name, parameters in ADDITIONAL_PARAMETERS.items():\n",
" patch_workflow_qe_input(workflow, parameters, unit_names=[unit_name])"
]
},
{
Expand Down Expand Up @@ -513,8 +525,7 @@
" queue=QUEUE_NAME,\n",
" ppn=PPN\n",
")\n",
"print(f\"Using cluster: {compute.cluster.hostname}, queue: {QUEUE_NAME}, ppn: {PPN}\")\n",
"compute.cluster"
"print(f\"Using cluster: {compute.cluster.hostname}, queue: {QUEUE_NAME}, ppn: {PPN}\")"
]
},
{
Expand Down
26 changes: 22 additions & 4 deletions other/materials_designer/workflows/band_structure_hse.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -120,9 +120,9 @@
"# K-grids and k-path\n",
"RELAXATION_KGRID = None # e.g. [4, 4, 4]\n",
"# Required: uniform Gamma-centered grid — sets both k-mesh and exchange q-grid (nqx1/2/3)\n",
"SCF_KGRID = [1, 1, 1]\n",
"KPATH = None # e.g. [{\"point\": \"Г\", \"steps\": 20}, {\"point\": \"X\", \"steps\": 20}]\n",
"\n",
"SCF_KGRID = None # [1, 1, 1]\n",
"KPATH = None # e.g. [{\"point\": \"Г\", \"steps\": 10},{\"point\": \"M\", \"steps\": 10}, {\"point\": \"K\", \"steps\": 10}, {\"point\": \"Г\", \"steps\": 10}]\n",
"QGRID = None # [1, 1, 1]\n",
"# Energy cutoffs\n",
"ECUTWFC = 40\n",
"ECUTRHO = 200"
Expand Down Expand Up @@ -436,7 +436,25 @@
" unit = swf.get_unit_by_name(name=unit_name)\n",
" if unit:\n",
" unit.add_context(cutoffs_context)\n",
" swf.set_unit(unit)"
" swf.set_unit(unit)\n",
"\n",
"if QGRID is not None:\n",
" unit = main_hse_subworkflow.get_unit_by_name(name=\"pw_scf_bands_hse\")\n",
" if unit:\n",
" unit.add_context({\n",
" \"qgrid\": {\n",
" \"dimensions\": QGRID,\n",
" \"shifts\": [0, 0, 0],\n",
" \"preferGridMetric\": False,\n",
" },\n",
" \"isQgridEdited\": True,\n",
" })\n",
" main_hse_subworkflow.set_unit(unit)\n",
"\n",
"bands_unit = main_hse_subworkflow.get_unit_by_name(name=\"bands\")\n",
"if bands_unit:\n",
" bands_unit.results = [{\"name\": \"band_structure\"},{\"name\": \"band_gaps\"}]\n",
" main_hse_subworkflow.set_unit(bands_unit)"
]
},
{
Expand Down
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