SOF-6892: store numeric and string atomic data in separate files

Exabyte-io · Dec 7, 2023 · 1ec3913 · 1ec3913
1 parent 84c77d6
commit 1ec3913
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Showing 5 changed files with 73 additions and 44 deletions.
diff --git a/example/properties_directory/non-scalar/hubbard_u.json b/example/properties_directory/non-scalar/hubbard_u.json
@@ -4,12 +4,18 @@
     "values": [
         {
             "id": 1,
-            "atomicSpecies": "Co",
+            "atomicSpecies": "Co1",
             "orbitalName": "3d",
             "value": 6.7553
         },
         {
             "id": 2,
+            "atomicSpecies": "Co2",
+            "orbitalName": "3d",
+            "value": 6.7553
+        },
+        {
+            "id": 3,
             "atomicSpecies": "O",
             "orbitalName": "3p",
             "value": 2.2438

diff --git a/schema/core/reusable/atomic_data/numeric.json b/schema/core/reusable/atomic_data/numeric.json
@@ -0,0 +1,25 @@
+{
+    "$id": "core/reusable/atomic-data/numeric-data",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data numeric properties",
+    "description": "Numeric fields used in atomic data",
+    "type": "object",
+    "properties": {
+        "id": {
+            "type": "integer",
+            "description": "Site number or index in the lattice"
+        },
+        "id2": {
+            "type": "integer",
+            "description": "Site number or index in the lattice of second site"
+        },
+        "distance": {
+            "type": "number",
+            "description": "Distance between two sites in angstrom."
+        },
+        "value": {
+            "type": "number",
+            "description": "Value related to a specific property, e.g., Hubbard U, V etc."
+        }
+    }
+}
diff --git a/schema/core/reusable/atomic_data/string.json b/schema/core/reusable/atomic_data/string.json
@@ -0,0 +1,27 @@
+{
+    "$id": "core/reusable/atomic-data/string-data",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data string properties",
+    "description": "String fields used in atomic data",
+    "type": "object",
+    "properties": {
+        "atomicSpecies": {
+            "type": "string",
+            "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
+            "description": "Example: Co1, Mn"
+        },
+        "atomicSpecies2": {
+            "type": "string",
+            "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
+            "description": "Example: Co2, O"
+        },
+        "orbitalName": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        },
+        "orbitalName2": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        }
+    }
+}
diff --git a/schema/core/reusable/atomic_data_per_orbital.json b/schema/core/reusable/atomic_data_per_orbital.json
@@ -4,20 +4,13 @@
     "title": "Atomic data per orbital",
     "description": "Atomic properties per orbital e.g., Hubbard U parameters.",
     "type": "object",
-    "properties": {
-        "id": {
-            "type": "number",
-            "description": "Site number in the lattice"
+    "allOf": [
+        {
+            "$ref": "atomic_data/numeric.json"
         },
-        "atomicSpecies": {
-            "type": "string",
-            "description": "Atomic species name. Example: Co, Ni1, O"
-        },
-        "orbitalName": {
-            "type": "string",
-            "pattern": "^[1-7][sSpPdDfF]$",
-            "description": "Atomic orbital or Hubbard manifold."
+        {
+            "$ref": "atomic_data/string.json"
         }
-    },
-    "required": ["id", "atomicSpecies", "orbitalName"]
+    ],
+    "required": ["id", "atomicSpecies", "orbitalName", "value"]
 }
diff --git a/schema/core/reusable/atomic_data_per_orbital_pair.json b/schema/core/reusable/atomic_data_per_orbital_pair.json
@@ -4,35 +4,13 @@
     "title": "Atomic data per orbital pair",
     "description": "Atomic properties per orbital pair e.g., Hubbard V parameters.",
     "type": "object",
-    "properties": {
-        "id": {
-            "type": "number",
-            "description": "Site number or index in the lattice"
+    "allOf": [
+        {
+            "$ref": "atomic_data/numeric.json"
         },
-        "id2": {
-            "type": "number",
-            "description": "Site number or index in the lattice of second site"
-        },
-        "atomicSpecies": {
-            "type": "string",
-            "description": "Example: Co1"
-        },
-        "atomicSpecies2": {
-            "type": "string",
-            "description": "Example: O"
-        },
-        "orbitalName": {
-            "type": "string",
-            "pattern": "^[1-7][sSpPdDfF]$"
-        },
-        "orbitalName2": {
-            "type": "string",
-            "pattern": "^[1-7][sSpPdDfF]$"
-        },
-        "distance": {
-            "type": "number",
-            "description": "Distance between two sites in angstrom."
+        {
+            "$ref": "atomic_data/string.json"
         }
-    },
-    "required": ["id", "id2", "atomicSpecies", "atomicSpecies2"]
+    ],
+    "required": ["id", "id2", "atomicSpecies", "atomicSpecies2", "value"]
 }