SOF-6873: include valence configuration in pseudopotential schema

Exabyte-io · Aug 30, 2023 · d7da65a · d7da65a
1 parent bc043af
commit d7da65a
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Showing 4 changed files with 43 additions and 0 deletions.
diff --git a/schema/core/reusable/atomic_orbital.json b/schema/core/reusable/atomic_orbital.json
@@ -0,0 +1,27 @@
+{
+    "schemaId": "core/reusable/atomic_orbital.json",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "atomic orbital schema",
+    "type": "object",
+    "properties": {
+        "orbital": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        },
+        "principalNumber": {
+            "type": "number",
+            "minimum": 1,
+            "maximum": 7
+        },
+        "lNumber": {
+            "type": "number",
+            "minimum": 0,
+            "maximum": 3
+        },
+        "occupation": {
+            "type": "number",
+            "minimum": 0,
+            "maximum": 14
+        }
+    }
+}
diff --git a/schema/method.json b/schema/method.json
@@ -18,6 +18,10 @@
         "data": {
             "description": "additional data specific to method, eg. array of pseudopotentials",
             "type": "object"
+        },
+        "valenceConfiguration": {
+            "description": "array of atomic orbitals",
+            "type": "array"
         }
     },
     "required": [

diff --git a/schema/methods_directory/pseudopotential.json b/schema/methods_directory/pseudopotential.json
@@ -29,6 +29,12 @@
                     "$ref": "pseudopotential/dataset.json"
                 }
             }
+        },
+        "valenceConfiguration": {
+            "type": "array",
+            "items": {
+                "$ref": "../core/reusable/atomic_orbital.json"
+            }
         }
     }
 }
diff --git a/schema/methods_directory/pseudopotential/file.json b/schema/methods_directory/pseudopotential/file.json
@@ -37,6 +37,12 @@
         "valenceElectrons": {
             "type": "integer"
         },
+        "valenceConfiguration": {
+            "type": "array",
+            "items": {
+                "$ref": "../../core/reusable/atomic_orbital.json"
+            }
+        },
         "coreStates": {
             "type": "string",
             "enum": [