Merge pull request #362 from mat3ra/fix/SOF-7990-missed-kgrid-call-sites

fix: pass material at the two remaining PointsGridDataProvider call sites

Author: VsevolodX

other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb

@@ -391,7 +391,7 @@
     "    workflow.name = f\"{MY_WORKFLOW_NAME} {name}\"\n",
     "    subworkflow = workflow.subworkflows[0]\n",
     "    subworkflow.model = model\n",
-    "    grid_context = PointsGridDataProvider(dimensions=settings[\"kgrid\"], isEdited=True).get_context_item_data()\n",
+    "    grid_context = PointsGridDataProvider(material=materials[name], dimensions=settings[\"kgrid\"], isEdited=True).get_context_item_data()\n",
     "\n",
     "    for unit_name, contexts in [(\"pw_scf\", [grid_context, cutoffs_context]),\n",
     "                                (\"pw_nscf\", [grid_context, cutoffs_context]),\n",

other/materials_designer/workflows/neb.ipynb

@@ -383,7 +383,7 @@
     "unit_to_modify = neb_subworkflow.get_unit_by_name(name=\"neb\")\n",
     "\n",
     "if NEB_KGRID is not None:\n",
-    "    new_context_kgrid = PointsGridDataProvider(dimensions=NEB_KGRID, isEdited=True).get_context_item_data()\n",
+    "    new_context_kgrid = PointsGridDataProvider(material=saved_materials[0], dimensions=NEB_KGRID, isEdited=True).get_context_item_data()\n",
     "    unit_to_modify.add_context(new_context_kgrid)\n",
     "\n",
     "effective_n_images = N_IMAGES\n",