SOF-6892: include new hubbard parameters property

.github/workflows/cicd.yml

@@ -15,12 +15,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -39,12 +39,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -60,16 +60,16 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        node-version: [12.x, 14.x, 16.x]
+        node-version: [14.x, 16.x, 18.x]
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -79,7 +79,7 @@ jobs:
         uses: ./actions/js/validate
         with:
           node-version: '14.x'
-      
+
       - name: Run JS tests
         uses: ./actions/js/test
         with:
@@ -92,12 +92,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -118,12 +118,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}

example/properties_directory/non-scalar/hubbard_u.json

@@ -0,0 +1,24 @@
+{
+    "name": "hubbard_u",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "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
+        }
+    ]
+}

example/properties_directory/non-scalar/hubbard_v.json

@@ -0,0 +1,26 @@
+{
+    "name": "hubbard_v",
+    "units": "eV",
+    "values": [
+        {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "orbitalName": "3d",
+            "id2": 1,
+            "atomicSpecies2": "Co",
+            "orbitalName2": "3d",
+            "distance": 0,
+            "value": 6.7553
+        },
+        {
+            "id": 1,
+            "atomicSpecies": "Co",
+            "orbitalName": "3d",
+            "id2": 2,
+            "atomicSpecies2": "O",
+            "orbitalName2": "3p",
+            "distance": 3.5423,
+            "value": 2.2438
+        }
+    ]
+}

manifest/properties.yaml

@@ -1,7 +1,7 @@
 convergence_ionic:
   defaults:
     units: eV
-  schemaId: properties-directory/workflow/convergence/ionic 
+  schemaId: properties-directory/workflow/convergence/ionic
   isMonitor: true
 
 convergence_electronic:
@@ -257,3 +257,15 @@ inchi_key:
 
 material:
   schemaId: material
+
+hubbard_u:
+  defaults:
+    units: eV
+  schemaId: properties-directory/non-scalar/hubbard-u
+  isResult: true
+
+hubbard_v:
+  defaults:
+    units: eV
+  schemaId: properties-directory/non-scalar/hubbard-v
+  isResult: true

schema/core/reusable/atomic_data/per_orbital.json

@@ -0,0 +1,22 @@
+{
+    "$id": "core/reusable/atomic-data/per-orbital",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data per orbital",
+    "description": "Atomic properties per orbital e.g., Hubbard U parameters.",
+    "type": "object",
+    "properties": {
+        "id": {
+            "type": "integer",
+            "description": "Site number or index in the lattice"
+        },
+        "atomicSpecies": {
+            "type": "string",
+            "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
+            "description": "Example: Co1, Mn"
+        },
+        "orbitalName": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        }
+    }
+}

schema/core/reusable/atomic_data/per_orbital_pair.json

@@ -0,0 +1,39 @@
+{
+    "$id": "core/reusable/atomic-data/per-orbital-pair",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data per orbital pair",
+    "description": "Atomic properties per orbital pair e.g., Hubbard V parameters.",
+    "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"
+        },
+        "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]$"
+        },
+        "orbitalName2": {
+            "type": "string",
+            "pattern": "^[1-7][sSpPdDfF]$"
+        },
+        "distance": {
+            "type": "number",
+            "description": "Distance between two sites in angstrom."
+        }
+    }
+}

schema/core/reusable/atomic_data/value_number.json

@@ -0,0 +1,13 @@
+{
+    "$id": "core/reusable/atomic-data/value-number",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data numeric properties",
+    "description": "Numeric value specific to atomic data",
+    "type": "object",
+    "properties": {
+        "value": {
+            "type": "number",
+            "description": "Value related to a specific property, e.g., Hubbard U, V etc."
+        }
+    }
+}

schema/core/reusable/atomic_data/value_string.json

@@ -0,0 +1,13 @@
+{
+    "$id": "core/reusable/atomic-data/string-value",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data string properties",
+    "description": "String value specific to atomic data",
+    "type": "object",
+    "properties": {
+        "value": {
+            "type": "string",
+            "description": "String value specific to atomic data"
+        }
+    }
+}

schema/core/reusable/atomic_data_per_orbital_numeric.json

@@ -0,0 +1,15 @@
+{
+    "$id": "core/reusable/atomic-data-per-orbital-numeric",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data per orbital numeric",
+    "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.",
+    "type": "object",
+    "allOf":[
+        {
+            "$ref": "atomic_data/per_orbital.json"
+        },
+        {
+            "$ref": "atomic_data/value_number.json"
+        }
+    ]
+}

schema/core/reusable/atomic_data_per_orbital_pair_numeric.json

@@ -0,0 +1,15 @@
+{
+    "$id": "core/reusable/atomic-data-per-orbital-pair-numeric",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Atomic data per orbital pair numeric",
+    "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.",
+    "type": "object",
+    "allOf":[
+        {
+            "$ref": "atomic_data/per_orbital_pair.json"
+        },
+        {
+            "$ref": "atomic_data/value_number.json"
+        }
+    ]
+}

schema/properties_directory/non-scalar/hubbard_u.json

@@ -0,0 +1,32 @@
+{
+    "$id": "properties-directory/non-scalar/hubbard-u",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Hubbard U parameters",
+    "description": "Hubbard U value in eV",
+    "properties": {
+        "name": {
+            "enum": ["hubbard_u"]
+        },
+        "units": {
+            "enum": ["eV"]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "allOf": [
+                    {
+                        "$ref": "../../core/reusable/atomic_data_per_orbital_numeric.json"
+                    }
+                ],
+                "required": [
+                    "id",
+                    "atomicSpecies",
+                    "orbitalName",
+                    "value"
+                ]
+            }
+        }
+    },
+    "required": ["name"]
+}