Merge pull request #337 from mat3ra/feat/SOF-7938

Feat/sof 7938

Author: VsevolodX

other/materials_designer/workflows/band_structure.ipynb

@@ -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",
+    "}"
    ]
   },
   {
@@ -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",
@@ -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])"
    ]
   },
   {
@@ -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}\")"
    ]
   },
   {

other/materials_designer/workflows/band_structure_hse.ipynb

@@ -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"
@@ -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)"
    ]
   },
   {