SOF-7010: obtain valence configuration from pseudo data

package.json

@@ -39,6 +39,7 @@
         "@babel/preset-react": "7.16.7",
         "@babel/register": "^7.16.0",
         "@babel/runtime-corejs3": "7.16.8",
+        "@mat3ra/utils": "2025.4.15-0",
         "@exabyte-io/periodic-table.js": "2022.6.8-0",
         "crypto-js": "^4.2.0",
         "js-yaml": "^4.1.0",
@@ -56,7 +57,7 @@
         "@exabyte-io/mode.js": "2024.4.28-0",
         "@mat3ra/code": "2025.7.15-0",
         "@mat3ra/esse": "2025.7.15-0",
-        "@mat3ra/made": "2025.7.15-0",
+        "@mat3ra/made": "git+https://github.com/Exabyte-io/made.git#c3d3cd3f40985126410c36090e78d28ae5300bca",
         "chai": "^4.3.4",
         "eslint": "7.32.0",
         "eslint-config-airbnb": "19.0.2",

src/context/mixins/MethodDataContextMixin.js

@@ -42,6 +42,35 @@ export function methodDataContextMixin(item) {
         get isMethodDataUpdated() {
             return Boolean(this.extraData && this.extraData.methodDataHash !== this.methodDataHash);
         },
+
+        /**
+         * Returns array of orbital names: [{element: "Si", valenceOrbitals: ["3s", "3p"]}]
+         */
+        get valenceOrbitals() {
+            const pseudoData = this.methodData?.pseudo || [];
+            return pseudoData.map((data) => {
+                const valenceConfiguration = data?.valenceConfiguration || [];
+                return {
+                    element: data.element,
+                    valenceOrbitals: valenceConfiguration.map((entry) =>
+                        entry?.orbitalName?.toLowerCase(),
+                    ),
+                };
+            });
+        },
+
+        getValenceOrbitalsByElement(element) {
+            const valenceOrbitals = this.valenceOrbitals || [];
+            let orbitals = [];
+            valenceOrbitals.every((entry) => {
+                if (entry.element === element) {
+                    orbitals = entry?.valenceOrbitals || [];
+                }
+                return entry.element !== element; // break when first match is found
+            });
+
+            return orbitals;
+        },
     };
 
     Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));

src/context/providers/HubbardJContextProvider.js

@@ -3,7 +3,7 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider";
 const defaultHubbardConfig = {
     paramType: "U",
     atomicSpecies: "",
-    atomicOrbital: "2p",
+    atomicOrbital: "3d",
     value: 1.0,
 };
 
@@ -13,6 +13,9 @@ export class HubbardJContextProvider extends HubbardUContextProvider {
             {
                 ...defaultHubbardConfig,
                 atomicSpecies: this.firstElement,
+                atomicOrbital: this.getOutermostOrbital(
+                    this.getValenceOrbitalsByElement(this.firstElement),
+                ),
             },
         ];
     }
@@ -57,15 +60,20 @@ export class HubbardJContextProvider extends HubbardUContextProvider {
                     atomicOrbital: {
                         type: "string",
                         title: "Orbital",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
                     },
                     value: {
                         type: "number",
                         title: "Value (eV)",
                         default: defaultHubbardConfig.value,
                     },
                 },
+                dependencies: {
+                    atomicSpecies: this.orbitalDependencyArray(
+                        this.uniqueElementsWithLabels,
+                        "atomicSpecies",
+                        "atomicOrbital",
+                    ),
+                },
             },
             minItems: 1,
         };

src/context/providers/HubbardUContextProvider.js

@@ -1,10 +1,13 @@
 import JSONSchemaFormDataProvider from "@exabyte-io/ade.js/dist/js/context/JSONSchemaFormDataProvider";
+import { Made } from "@mat3ra/made";
+import { Utils } from "@mat3ra/utils";
 
 import { materialContextMixin } from "../mixins/MaterialContextMixin";
+import { methodDataContextMixin } from "../mixins/MethodDataContextMixin";
 
 const defaultHubbardConfig = {
     atomicSpecies: "",
-    atomicOrbital: "2p",
+    atomicOrbital: "3d",
     hubbardUValue: 1.0,
 };
 
@@ -13,27 +16,31 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider {
         super(config);
 
         this.initMaterialContextMixin();
+        this.initMethodDataContextMixin();
 
         this.uniqueElements = this.material?.Basis?.uniqueElements || [];
-        this.orbitalList = [
+        // orbitals are sorted according to stability (Madelung's rule)
+        this.orbitalListByStability = [
+            "1s",
+            "2s",
             "2p",
             "3s",
             "3p",
-            "3d",
             "4s",
+            "3d",
             "4p",
-            "4d",
-            "4f",
             "5s",
+            "4d",
             "5p",
-            "5d",
-            "5f",
             "6s",
+            "4f",
+            "5d",
             "6p",
-            "6d",
             "7s",
+            "5f",
+            "6d",
             "7p",
-            "7d",
+            "8s",
         ];
         const _elementsWithLabels = this.material?.Basis?.elementsWithLabelsArray || [];
         this.uniqueElementsWithLabels = [...new Set(_elementsWithLabels)];
@@ -46,6 +53,9 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider {
             {
                 ...defaultHubbardConfig,
                 atomicSpecies: this.firstElement,
+                atomicOrbital: this.getOutermostOrbital(
+                    this.getValenceOrbitalsByElement(this.firstElement),
+                ),
             },
         ];
     }
@@ -65,6 +75,38 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider {
         };
     }
 
+    sortedValanceOrbitalsByElement = (element) => {
+        return Utils.array.sortArrayByOrder(
+            this.getValenceOrbitalsByElement(element),
+            this.orbitalListByStability,
+        );
+    };
+
+    orbitalDependencyArray = (elementList, atomicSpecies, atomicOrbital) => {
+        return {
+            oneOf: elementList.map((elementWithLabel) => {
+                const orbitals = this.sortedValanceOrbitalsByElement(
+                    Made.Basis.stripLabelToGetElementSymbol(elementWithLabel),
+                );
+                return {
+                    properties: {
+                        [atomicSpecies]: {
+                            enum: [elementWithLabel],
+                        },
+                        [atomicOrbital]: {
+                            enum: orbitals.length > 0 ? orbitals : this.orbitalListByStability,
+                            default: this.getOutermostOrbital(orbitals),
+                        },
+                    },
+                };
+            }),
+        };
+    };
+
+    getOutermostOrbital = (orbitals, defaultOrbital = defaultHubbardConfig.atomicOrbital) => {
+        return orbitals.length > 0 ? orbitals[orbitals.length - 1] : defaultOrbital;
+    };
+
     get jsonSchema() {
         return {
             $schema: "http://json-schema.org/draft-07/schema#",
@@ -83,18 +125,24 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider {
                     atomicOrbital: {
                         type: "string",
                         title: "Atomic orbital",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
                     },
                     hubbardUValue: {
                         type: "number",
                         title: "Hubbard U (eV)",
                         default: defaultHubbardConfig.hubbardUValue,
                     },
                 },
+                dependencies: {
+                    atomicSpecies: this.orbitalDependencyArray(
+                        this.uniqueElementsWithLabels,
+                        "atomicSpecies",
+                        "atomicOrbital",
+                    ),
+                },
             },
         };
     }
 }
 
 materialContextMixin(HubbardUContextProvider.prototype);
+methodDataContextMixin(HubbardUContextProvider.prototype);

src/context/providers/HubbardVContextProvider.js

@@ -2,9 +2,9 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider";
 
 const defaultHubbardConfig = {
     atomicSpecies: "",
-    atomicOrbital: "2p",
+    atomicOrbital: "3d",
     atomicSpecies2: "",
-    atomicOrbital2: "2p",
+    atomicOrbital2: "3d",
     siteIndex: 1,
     siteIndex2: 1,
     hubbardVValue: 1.0,
@@ -19,6 +19,13 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
                 atomicSpecies2: this.secondSpecies,
                 siteIndex2:
                     this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2,
+                atomicOrbital: this.getOutermostOrbital(
+                    this.getValenceOrbitalsByElement(this.firstSpecies),
+                ),
+                atomicOrbital2: this.getOutermostOrbital(
+                    this.getValenceOrbitalsByElement(this.secondSpecies),
+                    defaultHubbardConfig.atomicOrbital2,
+                ),
             },
         ];
     }
@@ -75,8 +82,6 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
                     atomicOrbital: {
                         type: "string",
                         title: "Orbital 1",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
                     },
                     atomicSpecies2: {
                         type: "string",
@@ -95,15 +100,25 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
                     atomicOrbital2: {
                         type: "string",
                         title: "Orbital 2",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
                     },
                     hubbardVValue: {
                         type: "number",
                         title: "V (eV)",
                         default: defaultHubbardConfig.hubbardVValue,
                     },
                 },
+                dependencies: {
+                    atomicSpecies: this.orbitalDependencyArray(
+                        this.uniqueElementsWithLabels,
+                        "atomicSpecies",
+                        "atomicOrbital",
+                    ),
+                    atomicSpecies2: this.orbitalDependencyArray(
+                        this.uniqueElementsWithLabels,
+                        "atomicSpecies2",
+                        "atomicOrbital2",
+                    ),
+                },
             },
             minItems: 1,
         };