SOF-7644: move context providers from ade/code

.eslintrc.json

@@ -1,4 +1,21 @@
 {
-    "extends": ["@exabyte-io/eslint-config"]
+    "extends": [
+        "@exabyte-io/eslint-config"
+    ],
+    "ignorePatterns": [
+        "dist/",
+        "src/workflows/workflows.js"
+    ],
+    "settings": {
+        "import/resolver": {
+            "node": {
+                "extensions": [
+                    ".js",
+                    ".jsx",
+                    ".ts",
+                    ".tsx"
+                ]
+            }
+        }
+    }
 }
-

package.json

@@ -39,6 +39,8 @@
         "@babel/preset-react": "7.16.7",
         "@babel/register": "^7.16.0",
         "@babel/runtime-corejs3": "7.16.8",
+        "@exabyte-io/periodic-table.js": "2022.6.8-0",
+        "crypto-js": "^4.2.0",
         "js-yaml": "^4.1.0",
         "lodash": "^4.17.21",
         "mixwith": "^0.1.1",
@@ -47,14 +49,14 @@
         "v20": "^0.1.0"
     },
     "devDependencies": {
-        "@exabyte-io/ade.js": "2025.5.5-0",
+        "@exabyte-io/ade.js": "2025.7.15-1",
         "@exabyte-io/application-flavors.js": "2025.7.8-0",
-        "@exabyte-io/eslint-config": "^2022.11.17-0",
+        "@exabyte-io/eslint-config": "2025.5.13-0",
         "@exabyte-io/ide.js": "2024.3.26-0",
         "@exabyte-io/mode.js": "2024.4.28-0",
-        "@mat3ra/code": "2025.4.27-0",
-        "@mat3ra/esse": "2025.4.26-0",
-        "@mat3ra/made": "2025.4.30-0",
+        "@mat3ra/code": "2025.7.15-0",
+        "@mat3ra/esse": "2025.7.15-0",
+        "@mat3ra/made": "2025.7.15-0",
         "chai": "^4.3.4",
         "eslint": "7.32.0",
         "eslint-config-airbnb": "19.0.2",

src/context/context.js

@@ -1,4 +1,9 @@
 import { BoundaryConditionsFormDataProvider } from "./providers/BoundaryConditionsFormDataProvider";
+import QENEBContextProvider from "./providers/by_application/espresso/QENEBContextProvider";
+import QEPWXContextProvider from "./providers/by_application/espresso/QEPWXContextProvider";
+import NWChemTotalEnergyContextProvider from "./providers/by_application/nwchem/NWChemTotalEnergyContextProvider";
+import VASPContextProvider from "./providers/by_application/vasp/VASPContextProvider";
+import VASPNEBContextProvider from "./providers/by_application/vasp/VASPNEBContextProvider";
 import { CollinearMagnetizationContextProvider } from "./providers/CollinearMagnetizationContextProvider";
 import { HubbardContextProviderLegacy } from "./providers/HubbardContextProviderLegacy";
 import { HubbardJContextProvider } from "./providers/HubbardJContextProvider";
@@ -34,4 +39,9 @@ export default {
     IonDynamicsContextProvider,
     CollinearMagnetizationContextProvider,
     NonCollinearMagnetizationContextProvider,
+    VASPContextProvider,
+    VASPNEBContextProvider,
+    QEPWXContextProvider,
+    QENEBContextProvider,
+    NWChemTotalEnergyContextProvider,
 };

src/context/mixins/ApplicationContextMixin.js

@@ -0,0 +1,19 @@
+import { globalSettings } from "../providers/settings";
+
+export function applicationContextMixin(item) {
+    const properties = {
+        _application: undefined,
+
+        initApplicationContextMixin() {
+            this._application =
+                (this.config.context && this.config.context.application) ||
+                globalSettings.Application.createDefault();
+        },
+
+        get application() {
+            return this._application;
+        },
+    };
+
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

src/context/mixins/JobContextMixin.js

@@ -0,0 +1,36 @@
+const defaultJob = {
+    workflow: {
+        subworkflows: [],
+        units: [],
+    },
+    status: "pre-submission",
+    compute: {
+        queue: "D",
+        nodes: 1,
+        ppn: 1,
+        timeLimit: "3600",
+    },
+    _project: {
+        _id: "",
+    },
+};
+
+export function jobContextMixin(item) {
+    const properties = {
+        isEdited: false,
+
+        _job: defaultJob,
+
+        get job() {
+            return this._job;
+        },
+
+        initJobContextMixin() {
+            const { config } = this;
+            this._job = (config.context && config.context.job) || defaultJob;
+            this.isEdited = false; // we always get the `defaultData` (recalculated from scratch, not persistent)
+        },
+    };
+
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

src/context/mixins/MaterialContextMixin.js

@@ -0,0 +1,41 @@
+import { globalSettings } from "../providers/settings";
+
+export function materialContextMixin(item) {
+    const properties = {
+        _material: undefined,
+
+        updateMaterialHash() {
+            if (this.isEditedIsSetToFalseOnMaterialUpdate) this.isEdited = false;
+            this.extraData = { materialHash: this.material.hash };
+        },
+
+        // Workaround: Material.createDefault() used to initiate workflow reducer and hence here too
+        //  does not have an id. Here we catch when such material is used and avoid resetting isEdited
+        get isMaterialCreatedDefault() {
+            return !this.material.id;
+        },
+
+        get isMaterialUpdated() {
+            return Boolean(this.extraData && this.extraData.materialHash !== this.material.hash);
+        },
+
+        get material() {
+            if (!this._material) {
+                throw new Error("Material is not set");
+            }
+            return this._material;
+        },
+
+        initMaterialContextMixin() {
+            this._material = this.config.context && this.config.context.material;
+
+            if (!this._material) {
+                this._material = globalSettings.Material.createDefault();
+            }
+
+            this.updateMaterialHash();
+        },
+    };
+
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

src/context/mixins/MaterialsContextMixin.js

@@ -0,0 +1,18 @@
+import { globalSettings } from "../providers/settings";
+
+export function materialsContextMixin(item) {
+    const properties = {
+        get materials() {
+            return this._materials;
+        },
+        initMaterialsContextMixin() {
+            const materials = this.config.context?.materials;
+            this._materials =
+                materials && materials.length
+                    ? materials
+                    : [globalSettings.Material.createDefault()];
+        },
+    };
+
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

src/context/mixins/MaterialsSetContextMixin.js

@@ -0,0 +1,24 @@
+import { compareEntitiesInOrderedSetForSorting } from "@mat3ra/code/dist/js/entity/set/ordered/utils";
+
+export function materialsSetContextMixin(item) {
+    const properties = {
+        _materialsSet: undefined,
+
+        get materialsSet() {
+            return this._materialsSet;
+        },
+
+        initMaterialsSetContextMixin() {
+            this._materialsSet = this.config.context?.materialsSet;
+        },
+
+        sortMaterialsByIndexInSet(materials = []) {
+            // DO NOT SORT IN PLACE AS IT CHANGES THE ORDER IN `this.materials` AND HAS SIDE EFFECTS (MaterialViewer).
+            return materials.concat().sort((a, b) => {
+                return compareEntitiesInOrderedSetForSorting(a, b, this.materialsSet._id, false);
+            });
+        },
+    };
+
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

src/context/mixins/MethodDataContextMixin.js

@@ -0,0 +1,48 @@
+import CryptoJS from "crypto-js";
+
+export function methodDataContextMixin(item) {
+    const properties = {
+        _methodData: undefined,
+
+        isEdited: false,
+
+        methodDataHash: undefined,
+
+        extraData: undefined,
+
+        initMethodDataContextMixin() {
+            this._methodData = (this.config.context && this.config.context.methodData) || {};
+            this.isEdited = Boolean(this.config.isEdited);
+        },
+
+        /* @summary Replace the logic in constructor with this in order to enable passing `methodDataHash` between
+         *          subsequent initializations of the derived class. Not used at present and kept for the record.
+         */
+        _initMethodDataHash() {
+            this.methodDataHash = CryptoJS.MD5(JSON.stringify(this.methodData)).toString();
+            this.extraData = { methodDataHash: this.methodDataHash };
+            if (!this._methodData) {
+                this._methodData = {};
+                this.isEdited = false;
+                // Commented out to reduce effect on performance. Uncomment for debugging purposes.
+                // TODO: remove on next refactoring or convert to log
+                // console.warn("MethodDataContextMixin: methodData is undefined or null");
+            } else if (this.isMethodDataUpdated) {
+                this.isEdited = false;
+            } else {
+                // eslint-disable-next-line no-undef
+                this.isEdited = config.isEdited;
+            }
+        },
+
+        get methodData() {
+            return this._methodData;
+        },
+
+        get isMethodDataUpdated() {
+            return Boolean(this.extraData && this.extraData.methodDataHash !== this.methodDataHash);
+        },
+    };
+
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

src/context/mixins/WorkflowContextMixin.js

@@ -0,0 +1,25 @@
+const defaultWorkflow = {
+    subworkflows: [],
+    units: [],
+    hasRelaxation: false,
+};
+
+export function workflowContextMixin(item) {
+    const properties = {
+        isEdited: false,
+
+        _workflow: defaultWorkflow,
+
+        get workflow() {
+            return this._workflow;
+        },
+
+        initWorkflowContextMixin() {
+            const { config } = this; // as WorkflowConfig;
+            this._workflow = (config.context && config.context.workflow) || defaultWorkflow;
+            this.isEdited = false; // we always get the `defaultData` (recalculated from scratch, not persistent)
+        },
+    };
+
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

src/context/providers.js

@@ -17,6 +17,11 @@ const {
     IonDynamicsContextProvider,
     CollinearMagnetizationContextProvider,
     NonCollinearMagnetizationContextProvider,
+    VASPContextProvider,
+    VASPNEBContextProvider,
+    QEPWXContextProvider,
+    QENEBContextProvider,
+    NWChemTotalEnergyContextProvider,
 } = context;
 
 const CONTEXT_DOMAINS = {
@@ -112,4 +117,24 @@ export const wodeProviders = {
         providerCls: NonCollinearMagnetizationContextProvider,
         config: _makeImportant({ name: "nonCollinearMagnetization" }),
     },
+    QEPWXInputDataManager: {
+        providerCls: QEPWXContextProvider,
+        config: { name: "input" },
+    },
+    QENEBInputDataManager: {
+        providerCls: QENEBContextProvider,
+        config: { name: "input" },
+    },
+    VASPInputDataManager: {
+        providerCls: VASPContextProvider,
+        config: { name: "input" },
+    },
+    VASPNEBInputDataManager: {
+        providerCls: VASPNEBContextProvider,
+        config: { name: "input" },
+    },
+    NWChemInputDataManager: {
+        providerCls: NWChemTotalEnergyContextProvider,
+        config: { name: "input" },
+    },
 };

src/context/providers/BoundaryConditionsFormDataProvider.js

@@ -1,12 +1,14 @@
-import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@mat3ra/code/dist/js/context";
+import JSONSchemaFormDataProvider from "@exabyte-io/ade.js/dist/js/context/JSONSchemaFormDataProvider";
 import { deepClone } from "@mat3ra/code/dist/js/utils";
 import { Made } from "@mat3ra/made";
-import { mix } from "mixwith";
 
-export class BoundaryConditionsFormDataProvider extends mix(JSONSchemaFormDataProvider).with(
-    MaterialContextMixin,
-) {
-    static Material = Made.Material;
+import { materialContextMixin } from "../mixins/MaterialContextMixin";
+
+export class BoundaryConditionsFormDataProvider extends JSONSchemaFormDataProvider {
+    constructor(config) {
+        super(config);
+        this.initMaterialContextMixin();
+    }
 
     get boundaryConditions() {
         return this.material.metadata.boundaryConditions || {};
@@ -74,3 +76,5 @@ export class BoundaryConditionsFormDataProvider extends mix(JSONSchemaFormDataPr
         };
     }
 }
+
+materialContextMixin(BoundaryConditionsFormDataProvider.prototype);

src/context/providers/CollinearMagnetizationContextProvider.js

@@ -1,15 +1,14 @@
-import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@mat3ra/code/dist/js/context";
-import { Made } from "@mat3ra/made";
+import JSONSchemaFormDataProvider from "@exabyte-io/ade.js/dist/js/context/JSONSchemaFormDataProvider";
 import lodash from "lodash";
-import { mix } from "mixwith";
 
-export class CollinearMagnetizationContextProvider extends mix(JSONSchemaFormDataProvider).with(
-    MaterialContextMixin,
-) {
-    static Material = Made.Material;
+import { materialContextMixin } from "../mixins/MaterialContextMixin";
 
+export class CollinearMagnetizationContextProvider extends JSONSchemaFormDataProvider {
     constructor(config) {
         super(config);
+
+        this.initMaterialContextMixin();
+
         this.firstElement =
             this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels[0] : "";
         this.isTotalMagnetization = lodash.get(this.data, "isTotalMagnetization", false);
@@ -114,3 +113,5 @@ export class CollinearMagnetizationContextProvider extends mix(JSONSchemaFormDat
         };
     }
 }
+
+materialContextMixin(CollinearMagnetizationContextProvider.prototype);