chore: adjsut to see

Author: VsevolodX

other/materials_designer/create_point_defect_pair.ipynb

@@ -47,17 +47,17 @@
     "\n",
     "# List of dictionaries with defect parameters\n",
     "PRIMARY_DEFECT_CONFIG = SimpleNamespace(\n",
-    "    defect_type= \"vacancy\",\n",
-    "    coordinate= [0.5, 0.5, 0.5],  # Approx. coord that will be resolved to the closest site\n",
-    "    use_cartesian_coordinates = False, # Use cartesian or crystal coordinates\n",
+    "    defect_type=\"vacancy\",\n",
+    "    coordinate=[0.5, 0.5, 0.5],  # Approx. coord that will be resolved to the closest site\n",
+    "    use_cartesian_coordinates=False,  # Use cartesian or crystal coordinates\n",
     "    # \"site_id\": 0, # Index of the atom in the host material\n",
     "    # \"coordinate\": None, # Exact position (override the approximate coordinate)\n",
     ")\n",
     "\n",
     "SECONDARY_DEFECT_CONFIG = SimpleNamespace(\n",
-    "    defect_type= \"substitution\",\n",
-    "    approximate_coordinate= [0.55, 0.55, 0.55],  # Approx. coord that will be resolved to the closest site\n",
-    "    chemical_element= \"C\",  # Element to substitute\n",
+    "    defect_type=\"substitution\",\n",
+    "    approximate_coordinate=[0.15, 0.15, 0.15],  # Approx. coord that will be resolved to the closest site\n",
+    "    chemical_element=\"C\",  # Element to substitute\n",
     "    # \"site_id\": 0, # Index of the atom in the host material\n",
     "    # \"coordinate\": None, # Exact position (override the approximate coordinate)\n",
     ")"
@@ -162,16 +162,20 @@
    "cell_type": "code",
    "source": [
     "from mat3ra.made.tools.build.defect.pair_defect.helpers import create_pair_defect\n",
+    "\n",
     "material_with_defect = create_pair_defect(\n",
     "    material=supercell,\n",
-    "     defect_type_1 = PRIMARY_DEFECT_CONFIG.defect_type,\n",
-    "    coordinate_1 = PRIMARY_DEFECT_CONFIG.coordinate,\n",
-    "    element_1= PRIMARY_DEFECT_CONFIG.chemical_element if hasattr(PRIMARY_DEFECT_CONFIG, \"chemical_element\") else None,\n",
-    "    placement_method_1= PRIMARY_DEFECT_CONFIG.placement_method if hasattr(PRIMARY_DEFECT_CONFIG, 'placement_method') else None,\n",
-    "    defect_type_2= SECONDARY_DEFECT_CONFIG.defect_type,\n",
-    "    coordinate_2= SECONDARY_DEFECT_CONFIG.approximate_coordinate,\n",
-    "    element_2= SECONDARY_DEFECT_CONFIG.chemical_element if hasattr(SECONDARY_DEFECT_CONFIG, \"chemical_element\") else None,\n",
-    "    placement_method_2= SECONDARY_DEFECT_CONFIG.placement_method if hasattr(SECONDARY_DEFECT_CONFIG, 'placement_method') else None,\n",
+    "    defect_type_1=PRIMARY_DEFECT_CONFIG.defect_type,\n",
+    "    coordinate_1=PRIMARY_DEFECT_CONFIG.coordinate,\n",
+    "    element_1=PRIMARY_DEFECT_CONFIG.chemical_element if hasattr(PRIMARY_DEFECT_CONFIG, \"chemical_element\") else None,\n",
+    "    placement_method_1=PRIMARY_DEFECT_CONFIG.placement_method if hasattr(PRIMARY_DEFECT_CONFIG,\n",
+    "                                                                         'placement_method') else None,\n",
+    "    defect_type_2=SECONDARY_DEFECT_CONFIG.defect_type,\n",
+    "    coordinate_2=SECONDARY_DEFECT_CONFIG.approximate_coordinate,\n",
+    "    element_2=SECONDARY_DEFECT_CONFIG.chemical_element if hasattr(SECONDARY_DEFECT_CONFIG,\n",
+    "                                                                  \"chemical_element\") else None,\n",
+    "    placement_method_2=SECONDARY_DEFECT_CONFIG.placement_method if hasattr(SECONDARY_DEFECT_CONFIG,\n",
+    "                                                                           'placement_method') else None,\n",
     ")"
    ],
    "id": "c4f50fb621da6474",