SOF-7010: add valenceOrbitals getter to MethodDataContextMixin

dist/js/context/mixins.d.ts

@@ -53,6 +53,13 @@ export declare function MethodDataContextMixin<T extends Constructor>(superclass
         _initMethodDataHash(): void;
         readonly methodData: any;
         readonly isMethodDataUpdated: boolean;
+        /**
+         * Returns array of orbital names: [{element: "Si", valenceOrbitals: ["3s", "3p"]}]
+         */
+        readonly valenceOrbitals: {
+            element: string;
+            valenceOrbitals?: Array<string>;
+        }[];
     };
 } & T;
 export declare function WorkflowContextMixin<T extends Constructor>(superclass: T): {

dist/js/context/mixins.js

@@ -142,6 +142,20 @@ function MethodDataContextMixin(superclass) {
         get isMethodDataUpdated() {
             return Boolean(this.extraData && this.extraData.methodDataHash !== this.methodDataHash);
         }
+        /**
+         * Returns array of orbital names: [{element: "Si", valenceOrbitals: ["3s", "3p"]}]
+         */
+        get valenceOrbitals() {
+            var _a;
+            const pseudoData = ((_a = this.methodData) === null || _a === void 0 ? void 0 : _a.pseudo) || [];
+            return pseudoData.map((item) => {
+                const valenceConfiguration = (item === null || item === void 0 ? void 0 : item.valenceConfiguration) || [];
+                return {
+                    element: item.element,
+                    valenceOrbitals: valenceConfiguration.map((entry) => { var _a; return (_a = entry === null || entry === void 0 ? void 0 : entry.orbitalName) === null || _a === void 0 ? void 0 : _a.toLowerCase(); }),
+                };
+            });
+        }
     };
 }
 function WorkflowContextMixin(superclass) {

package.json

@@ -55,7 +55,7 @@
         "@babel/register": "^7.25.7",
         "@babel/runtime-corejs3": "^7.25.7",
         "@exabyte-io/eslint-config": "^2025.1.15-0",
-        "@mat3ra/esse": "2025.4.22-0",
+        "@mat3ra/esse": "2025.4.26-0",
         "@mat3ra/tsconfig": "2024.6.3-0",
         "@types/chai": "^4.3.20",
         "@types/crypto-js": "^4.2.2",

pyproject.toml

@@ -19,8 +19,8 @@ dependencies = [
     "numpy",
     "jsonschema>=2.6.0",
     "pydantic>=2.7.1",
-    "mat3ra-esse>=2025.4.15.post0",
-    "mat3ra-utils>=2024.5.15.post0",
+    "mat3ra-esse>=2025.4.22.post0",
+    "mat3ra-utils>=2025.4.15.post0",
 ]
 
 [project.optional-dependencies]

src/js/context/mixins.ts

@@ -1,6 +1,7 @@
 /* eslint-disable @typescript-eslint/no-explicit-any */
 import {
     ApplicationSchemaBase,
+    FileDataItem,
     JobSchema,
     MaterialSchema,
     WorkflowSchema,
@@ -189,6 +190,22 @@ export function MethodDataContextMixin<T extends Constructor>(superclass: T) {
         get isMethodDataUpdated() {
             return Boolean(this.extraData && this.extraData.methodDataHash !== this.methodDataHash);
         }
+
+        /**
+         * Returns array of orbital names: [{element: "Si", valenceOrbitals: ["3s", "3p"]}]
+         */
+        get valenceOrbitals(): { element: string; valenceOrbitals?: Array<string> }[] {
+            const pseudoData = this.methodData?.pseudo || [];
+            return pseudoData.map((item: FileDataItem) => {
+                const valenceConfiguration = item?.valenceConfiguration || [];
+                return {
+                    element: item.element,
+                    valenceOrbitals: valenceConfiguration.map((entry) =>
+                        entry?.orbitalName?.toLowerCase(),
+                    ),
+                };
+            });
+        }
     };
 }