Merge pull request #303 from Exabyte-io/feat/SOF-6927

SOF-6927: add optional label to atomic symbol for spin magnetic calculation
Exabyte-io · Mar 20, 2024 · c6ff0ab · c6ff0ab
2 parents 6fb68a8 + 7348ec5
commit c6ff0ab
Show file tree

Hide file tree

Showing 3 changed files with 16 additions and 3 deletions.
diff --git a/package-lock.json b/package-lock.json
diff --git a/schema/properties_directory/structural/basis.json b/schema/properties_directory/structural/basis.json
@@ -10,6 +10,20 @@
                 "$ref": "basis/atomic_element.json"
             }
         },
+        "labels": {
+            "description": "Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.",
+            "type": "array",
+            "items": {
+                "properties": {
+                    "id": {
+                        "type": "number"
+                    },
+                    "value": {
+                        "type": "number"
+                    }
+                }
+            }
+        },
         "coordinates": {
             "type": "array",
             "items": {

diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py