@mat3ra/wode 2026.5.23-0 → 2026.6.5-0

package/dist/js/context/providers/by_application/espresso/QEPWXInputDataManager.js

@@ -0,0 +1,104 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+const periodic_table_js_1 = require("@exabyte-io/periodic-table.js");
+const JSONSchemasInterface_1 = __importDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
+const path_1 = __importDefault(require("path"));
+const MaterialContextMixin_1 = __importDefault(require("../../../mixins/MaterialContextMixin"));
+const MaterialsContextMixin_1 = __importDefault(require("../../../mixins/MaterialsContextMixin"));
+const JSONSchemaDataProvider_1 = __importDefault(require("../../base/JSONSchemaDataProvider"));
+const jsonSchemaId = "context-providers-directory/by-application/qe-pwx-context-provider";
+class QEPWXInputDataManager extends JSONSchemaDataProvider_1.default {
+    static createFromUnitContext(unitContext, externalContext) {
+        const contextItem = this.findContextItem(unitContext, "input");
+        return new QEPWXInputDataManager(contextItem, externalContext);
+    }
+    constructor(config, externalContext) {
+        super(config, externalContext);
+        this.name = "input";
+        this.domain = "executable";
+        this.entityName = "unit";
+        this.isEdited = false;
+        this.initMaterialsContextMixin(externalContext);
+        this.initMaterialContextMixin(externalContext);
+        this.methodData = externalContext.methodData || {};
+        this.jobHasParent = externalContext.jobHasParent;
+        this.workflowHasRelaxation = externalContext.workflowHasRelaxation;
+        const jsonSchema = JSONSchemasInterface_1.default.getSchemaById(jsonSchemaId);
+        if (!jsonSchema) {
+            throw new Error("Failed to get JSON schema");
+        }
+        this.jsonSchema = jsonSchema;
+    }
+    buildQEPWXContext(material) {
+        const { Basis: basis, Lattice: lattice } = material;
+        const { jobHasParent, workflowHasRelaxation } = this;
+        const ATOMIC_SPECIES = basis.uniqueElements.map((symbol) => {
+            var _a;
+            const pseudo = (((_a = this.methodData) === null || _a === void 0 ? void 0 : _a.pseudo) || []).find((p) => p.element === symbol);
+            return {
+                X: symbol,
+                Mass_X: periodic_table_js_1.PERIODIC_TABLE[symbol].atomic_mass,
+                PseudoPot_X: (pseudo === null || pseudo === void 0 ? void 0 : pseudo.filename) || path_1.default.basename((pseudo === null || pseudo === void 0 ? void 0 : pseudo.path) || ""),
+            };
+        });
+        const uniqueElementsWithLabels = [...new Set(basis.elementsWithLabelsArray)];
+        const ATOMIC_SPECIES_WITH_LABELS = uniqueElementsWithLabels.map((symbol) => {
+            var _a, _b;
+            const symbolWithoutLabel = symbol.replace(/\d$/, "");
+            const label = symbol.match(/\d$/g) ? (_a = symbol.match(/\d$/g)) === null || _a === void 0 ? void 0 : _a[0] : "";
+            const pseudo = (((_b = this.methodData) === null || _b === void 0 ? void 0 : _b.pseudo) || []).find((p) => p.element === symbolWithoutLabel);
+            return {
+                X: `${symbolWithoutLabel}${label}`,
+                Mass_X: periodic_table_js_1.PERIODIC_TABLE[symbol].atomic_mass,
+                PseudoPot_X: (pseudo === null || pseudo === void 0 ? void 0 : pseudo.filename) || path_1.default.basename((pseudo === null || pseudo === void 0 ? void 0 : pseudo.path) || ""),
+            };
+        });
+        const CELL_PARAMETERS = {
+            v1: lattice.vectorArrays[0],
+            v2: lattice.vectorArrays[1],
+            v3: lattice.vectorArrays[2],
+        };
+        const ATOMIC_POSITIONS = basis.elementsCoordinatesConstraintsArray.map(([element, label, coordinate, constraint]) => {
+            return {
+                X: `${element}${label}`,
+                x: coordinate[0],
+                y: coordinate[1],
+                z: coordinate[2],
+                "if_pos(1)": constraint[0] ? 1 : 0,
+                "if_pos(2)": constraint[1] ? 1 : 0,
+                "if_pos(3)": constraint[2] ? 1 : 0,
+            };
+        });
+        return {
+            IBRAV: 0,
+            RESTART_MODE: jobHasParent || workflowHasRelaxation ? "restart" : "from_scratch",
+            ATOMIC_SPECIES,
+            ATOMIC_SPECIES_WITH_LABELS,
+            NAT: basis.atomicPositions.length,
+            NTYP: basis.uniqueElements.length,
+            NTYP_WITH_LABELS: uniqueElementsWithLabels.length,
+            ATOMIC_POSITIONS,
+            ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: basis.atomicPositions.join("\n"),
+            CELL_PARAMETERS,
+            contextProviderName: "qe-pwx",
+        };
+    }
+    getDefaultData() {
+        // the below values are read from PlanewaveDataManager instead
+        // ECUTWFC = 40;
+        // ECUTRHO = 200;
+        return {
+            ...this.buildQEPWXContext(this.material),
+            perMaterial: this.materials.map((material) => this.buildQEPWXContext(material)),
+        };
+    }
+}
+(0, MaterialContextMixin_1.default)(QEPWXInputDataManager.prototype);
+(0, MaterialsContextMixin_1.default)(QEPWXInputDataManager.prototype);
+// methodDataContextMixin(QEPWXInputDataManager.prototype);
+// workflowContextMixin(QEPWXInputDataManager.prototype);
+// jobContextMixin(QEPWXInputDataManager.prototype);
+exports.default = QEPWXInputDataManager;

package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.d.ts

@@ -0,0 +1,36 @@
+import type { InputContextItemSchema, NWChemTotalEnergyContextProviderSchema } from "@mat3ra/esse/dist/js/types";
+import type { JSONSchema7 } from "json-schema";
+import { type MaterialContextMixin, type MaterialExternalContext } from "../../../mixins/MaterialContextMixin";
+import type { UnitContext } from "../../base/ContextProvider";
+import JSONSchemaDataProvider, { type JinjaExternalContext } from "../../base/JSONSchemaDataProvider";
+type Data = NWChemTotalEnergyContextProviderSchema;
+type Schema = InputContextItemSchema & {
+    data: Data;
+};
+type ExternalContext = JinjaExternalContext & MaterialExternalContext;
+interface NWChemInputDataManager extends MaterialContextMixin {
+}
+declare class NWChemInputDataManager extends JSONSchemaDataProvider<Schema, ExternalContext> {
+    readonly name: "input";
+    readonly domain: "executable";
+    readonly entityName: "unit";
+    isEdited: boolean;
+    static createFromUnitContext(unitContext: UnitContext, externalContext: ExternalContext): NWChemInputDataManager;
+    readonly contextProviderName: "nwchem-total-energy";
+    readonly jsonSchema: JSONSchema7;
+    constructor(config: Partial<Schema>, externalContext: ExternalContext);
+    getDefaultData(): {
+        CHARGE: number;
+        MULT: number;
+        BASIS: string;
+        NAT: number;
+        NTYP: number;
+        ATOMIC_POSITIONS: string;
+        ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: string;
+        ATOMIC_SPECIES: string;
+        FUNCTIONAL: string;
+        CARTESIAN: boolean;
+        contextProviderName: "nwchem-total-energy";
+    };
+}
+export default NWChemInputDataManager;

package/dist/js/context/providers/by_application/nwchem/NWChemInputDataManager.js

@@ -0,0 +1,58 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+const periodic_table_js_1 = require("@exabyte-io/periodic-table.js");
+const JSONSchemasInterface_1 = __importDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
+const MaterialContextMixin_1 = __importDefault(require("../../../mixins/MaterialContextMixin"));
+const JSONSchemaDataProvider_1 = __importDefault(require("../../base/JSONSchemaDataProvider"));
+const jsonSchemaId = "context-providers-directory/by-application/nwchem-total-energy-context-provider";
+class NWChemInputDataManager extends JSONSchemaDataProvider_1.default {
+    static createFromUnitContext(unitContext, externalContext) {
+        const contextItem = this.findContextItem(unitContext, "input");
+        return new NWChemInputDataManager(contextItem, externalContext);
+    }
+    constructor(config, externalContext) {
+        super(config, externalContext);
+        this.name = "input";
+        this.domain = "executable";
+        this.entityName = "unit";
+        this.isEdited = false;
+        this.contextProviderName = "nwchem-total-energy";
+        this.initMaterialContextMixin(externalContext);
+        const jsonSchema = JSONSchemasInterface_1.default.getSchemaById(jsonSchemaId);
+        if (!jsonSchema) {
+            throw new Error("Failed to get JSON schema");
+        }
+        this.jsonSchema = jsonSchema;
+    }
+    /*
+     * TODO: Create ability for user to define CHARGE, MULT, BASIS and FUNCTIONAL parameters.
+     */
+    getDefaultData() {
+        const basis = this.material.Basis;
+        const NTYP = basis.uniqueElements.length;
+        const ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS = basis.atomicPositions.join("\n") || "";
+        const ATOMIC_SPECIES = basis.uniqueElements
+            .map((symbol) => `${symbol} ${periodic_table_js_1.PERIODIC_TABLE[symbol].atomic_mass} `)
+            .join("\n");
+        basis.toCartesian();
+        const atomicPositions = basis.getAtomicPositionsWithConstraintsAsStrings();
+        return {
+            CHARGE: 0,
+            MULT: 1,
+            BASIS: "6-31G",
+            NAT: atomicPositions.length,
+            NTYP,
+            ATOMIC_POSITIONS: atomicPositions.join("\n"),
+            ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS,
+            ATOMIC_SPECIES,
+            FUNCTIONAL: "B3LYP",
+            CARTESIAN: basis.toCartesian !== undefined,
+            contextProviderName: this.contextProviderName,
+        };
+    }
+}
+(0, MaterialContextMixin_1.default)(NWChemInputDataManager.prototype);
+exports.default = NWChemInputDataManager;

package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.d.ts

@@ -0,0 +1,36 @@
+import type { InputContextItemSchema, VASPContextProviderSchema } from "@mat3ra/esse/dist/js/types";
+import type { JSONSchema7 } from "json-schema";
+import { type MaterialContextMixin, type MaterialExternalContext } from "../../../mixins/MaterialContextMixin";
+import { type MaterialsContextMixin, type MaterialsExternalContext } from "../../../mixins/MaterialsContextMixin";
+import type { UnitContext } from "../../base/ContextProvider";
+import JSONSchemaDataProvider, { type JinjaExternalContext } from "../../base/JSONSchemaDataProvider";
+type Data = VASPContextProviderSchema;
+type Schema = InputContextItemSchema & {
+    data: Data;
+};
+type ExternalContext = JinjaExternalContext & MaterialExternalContext & MaterialsExternalContext;
+interface VASPInputDataManager extends MaterialContextMixin, MaterialsContextMixin {
+}
+declare class VASPInputDataManager extends JSONSchemaDataProvider<Schema, ExternalContext> {
+    readonly name: "input";
+    readonly domain: "executable";
+    readonly entityName: "unit";
+    isEdited: boolean;
+    static createFromUnitContext(unitContext: UnitContext, externalContext: ExternalContext): VASPInputDataManager;
+    readonly jsonSchema: JSONSchema7;
+    constructor(config: Partial<Schema>, externalContext: ExternalContext);
+    private buildVASPContext;
+    private getDataPerMaterial;
+    getDefaultData(): {
+        perMaterial?: undefined;
+        POSCAR: string;
+        POSCAR_WITH_CONSTRAINTS: string;
+        contextProviderName: "vasp";
+    } | {
+        perMaterial: VASPContextProviderSchema[];
+        POSCAR: string;
+        POSCAR_WITH_CONSTRAINTS: string;
+        contextProviderName: "vasp";
+    };
+}
+export default VASPInputDataManager;

package/dist/js/context/providers/by_application/vasp/VASPInputDataManager.js

@@ -0,0 +1,56 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+const JSONSchemasInterface_1 = __importDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
+const MaterialContextMixin_1 = __importDefault(require("../../../mixins/MaterialContextMixin"));
+const MaterialsContextMixin_1 = __importDefault(require("../../../mixins/MaterialsContextMixin"));
+const JSONSchemaDataProvider_1 = __importDefault(require("../../base/JSONSchemaDataProvider"));
+const jsonSchemaId = "context-providers-directory/by-application/vasp-context-provider";
+class VASPInputDataManager extends JSONSchemaDataProvider_1.default {
+    static createFromUnitContext(unitContext, externalContext) {
+        const contextItem = this.findContextItem(unitContext, "input");
+        return new VASPInputDataManager(contextItem, externalContext);
+    }
+    constructor(config, externalContext) {
+        super(config, externalContext);
+        this.name = "input";
+        this.domain = "executable";
+        this.entityName = "unit";
+        this.isEdited = false;
+        this.initMaterialsContextMixin(externalContext);
+        this.initMaterialContextMixin(externalContext);
+        const jsonSchema = JSONSchemasInterface_1.default.getSchemaById(jsonSchemaId);
+        if (!jsonSchema) {
+            throw new Error("Failed to get JSON schema");
+        }
+        this.jsonSchema = jsonSchema;
+    }
+    // eslint-disable-next-line class-methods-use-this
+    buildVASPContext(material) {
+        return {
+            // TODO: figure out whether we need two separate POSCARS, maybe one is enough
+            POSCAR: material.getAsPOSCAR(true, true),
+            POSCAR_WITH_CONSTRAINTS: material.getAsPOSCAR(true),
+            contextProviderName: "vasp",
+        };
+    }
+    getDataPerMaterial() {
+        if (!this.materials || this.materials.length <= 1)
+            return {};
+        return { perMaterial: this.materials.map((material) => this.buildVASPContext(material)) };
+    }
+    getDefaultData() {
+        // consider adjusting so that below values are read from PlanewaveDataManager
+        // ECUTWFC;
+        // ECUTRHO;
+        return {
+            ...this.buildVASPContext(this.material),
+            ...this.getDataPerMaterial(),
+        };
+    }
+}
+(0, MaterialContextMixin_1.default)(VASPInputDataManager.prototype);
+(0, MaterialsContextMixin_1.default)(VASPInputDataManager.prototype);
+exports.default = VASPInputDataManager;

package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.d.ts

@@ -0,0 +1,30 @@
+import type { InputContextItemSchema, VASPNEBContextProviderSchema } from "@mat3ra/esse/dist/js/types";
+import type { JSONSchema7 } from "json-schema";
+import { type MaterialContextMixin, type MaterialExternalContext } from "../../../mixins/MaterialContextMixin";
+import { type MaterialsContextMixin, type MaterialsExternalContext } from "../../../mixins/MaterialsContextMixin";
+import { type MaterialsSetContextMixin, type MaterialsSetExternalContext } from "../../../mixins/MaterialsSetContextMixin";
+import type { UnitContext } from "../../base/ContextProvider";
+import JSONSchemaDataProvider, { type JinjaExternalContext } from "../../base/JSONSchemaDataProvider";
+type Data = VASPNEBContextProviderSchema;
+type Schema = InputContextItemSchema & {
+    data: Data;
+};
+type ExternalContext = JinjaExternalContext & MaterialExternalContext & MaterialsExternalContext & MaterialsSetExternalContext;
+interface VASPNEBInputDataManager extends MaterialContextMixin, MaterialsContextMixin, MaterialsSetContextMixin {
+}
+declare class VASPNEBInputDataManager extends JSONSchemaDataProvider<Schema, ExternalContext> {
+    readonly name: "input";
+    readonly domain: "executable";
+    readonly entityName: "unit";
+    isEdited: boolean;
+    static createFromUnitContext(unitContext: UnitContext, externalContext: ExternalContext): VASPNEBInputDataManager;
+    readonly jsonSchema: JSONSchema7;
+    constructor(config: Partial<Schema>, externalContext: ExternalContext);
+    getDefaultData(): {
+        FIRST_IMAGE: string;
+        LAST_IMAGE: string;
+        INTERMEDIATE_IMAGES: string[];
+        contextProviderName: "vasp-neb";
+    };
+}
+export default VASPNEBInputDataManager;

package/dist/js/context/providers/by_application/vasp/VASPNEBInputDataManager.js

@@ -0,0 +1,50 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+const JSONSchemasInterface_1 = __importDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
+const MaterialContextMixin_1 = __importDefault(require("../../../mixins/MaterialContextMixin"));
+const MaterialsContextMixin_1 = __importDefault(require("../../../mixins/MaterialsContextMixin"));
+const MaterialsSetContextMixin_1 = __importDefault(require("../../../mixins/MaterialsSetContextMixin"));
+const JSONSchemaDataProvider_1 = __importDefault(require("../../base/JSONSchemaDataProvider"));
+const VASPInputDataManager_1 = __importDefault(require("./VASPInputDataManager"));
+const jsonSchemaId = "context-providers-directory/by-application/vasp-neb-context-provider";
+class VASPNEBInputDataManager extends JSONSchemaDataProvider_1.default {
+    static createFromUnitContext(unitContext, externalContext) {
+        const contextItem = this.findContextItem(unitContext, "input");
+        return new VASPNEBInputDataManager(contextItem, externalContext);
+    }
+    constructor(config, externalContext) {
+        super(config, externalContext);
+        this.name = "input";
+        this.domain = "executable";
+        this.entityName = "unit";
+        this.isEdited = false;
+        this.initMaterialContextMixin(externalContext);
+        this.initMaterialsContextMixin(externalContext);
+        this.initMaterialsSetContextMixin(externalContext);
+        const jsonSchema = JSONSchemasInterface_1.default.getSchemaById(jsonSchemaId);
+        if (!jsonSchema) {
+            throw new Error("Failed to get JSON schema");
+        }
+        this.jsonSchema = jsonSchema;
+    }
+    getDefaultData() {
+        const VASPContexts = this.sortMaterialsByIndexInSet(this.materials).map((material) => {
+            return new VASPInputDataManager_1.default({}, { ...this.externalContext, material }).getData();
+        });
+        return {
+            FIRST_IMAGE: VASPContexts[0].POSCAR_WITH_CONSTRAINTS,
+            LAST_IMAGE: VASPContexts[VASPContexts.length - 1].POSCAR_WITH_CONSTRAINTS,
+            INTERMEDIATE_IMAGES: VASPContexts.slice(1, VASPContexts.length - 1).map((data) => {
+                return data.POSCAR_WITH_CONSTRAINTS;
+            }),
+            contextProviderName: "vasp-neb",
+        };
+    }
+}
+(0, MaterialContextMixin_1.default)(VASPNEBInputDataManager.prototype);
+(0, MaterialsContextMixin_1.default)(VASPNEBInputDataManager.prototype);
+(0, MaterialsSetContextMixin_1.default)(VASPNEBInputDataManager.prototype);
+exports.default = VASPNEBInputDataManager;

package/dist/js/context/providers/index.d.ts

@@ -0,0 +1,92 @@
+import type { AssignmentUnitSchema } from "@mat3ra/esse/dist/js/types";
+import type { ApplicationExternalContext } from "../mixins/ApplicationContextMixin";
+import type { MaterialExternalContext } from "../mixins/MaterialContextMixin";
+import type { MaterialsExternalContext } from "../mixins/MaterialsContextMixin";
+import type { MaterialsSetExternalContext } from "../mixins/MaterialsSetContextMixin";
+import type { UnitContext } from "./base/ContextProvider";
+import type { JinjaExternalContext } from "./base/JSONSchemaDataProvider";
+import BoundaryConditionsFormDataManager from "./BoundaryConditionsFormDataManager";
+import QENEBInputDataManager from "./by_application/espresso/QENEBInputDataManager";
+import QEPWXInputDataManager, { type JobExternalContext, type MethodDataExternalContext, type WorkflowExternalContext } from "./by_application/espresso/QEPWXInputDataManager";
+import NWChemInputDataManager from "./by_application/nwchem/NWChemInputDataManager";
+import VASPInputDataManager from "./by_application/vasp/VASPInputDataManager";
+import VASPNEBInputDataManager from "./by_application/vasp/VASPNEBInputDataManager";
+import CollinearMagnetizationDataManager from "./CollinearMagnetizationDataManager";
+import HubbardContextManagerLegacy from "./Hubbard/HubbardContextManagerLegacy";
+import HubbardJContextManager from "./Hubbard/HubbardJContextManager";
+import HubbardUContextManager from "./Hubbard/HubbardUContextManager";
+import HubbardVContextManager from "./Hubbard/HubbardVContextManager";
+import IonDynamicsDataManager from "./IonDynamicsDataManager";
+import MLSettingsDataManager from "./MLSettingsDataManager";
+import MLTrainTestSplitDataManager from "./MLTrainTestSplitDataManager";
+import NEBFormDataManager from "./NEBFormDataManager";
+import NonCollinearMagnetizationDataManager from "./NonCollinearMagnetizationDataManager";
+import PlanewaveCutoffDataManager from "./PlanewaveCutoffDataManager";
+import IGridFormDataManager from "./PointsGrid/IGridFormDataManager";
+import KGridFormDataManager from "./PointsGrid/KGridFormDataManager";
+import QGridFormDataManager from "./PointsGrid/QGridFormDataManager";
+import ExplicitKPath2PIBAFormDataManager from "./PointsPath/ExplicitKPath2PIBAFormDataManager";
+import ExplicitKPathFormDataManager from "./PointsPath/ExplicitKPathFormDataManager";
+import IPathFormDataManager from "./PointsPath/IPathFormDataManager";
+import KPathFormDataManager from "./PointsPath/KPathFormDataManager";
+import QPathFormDataManager from "./PointsPath/QPathFormDataManager";
+/**
+ * Registry mapping provider names (as they appear in templates) to their classes.
+ * This is the single source of truth for provider mappings.
+ */
+export declare const PROVIDER_REGISTRY: {
+    readonly PlanewaveCutoffDataManager: typeof PlanewaveCutoffDataManager;
+    readonly KGridFormDataManager: typeof KGridFormDataManager;
+    readonly QGridFormDataManager: typeof QGridFormDataManager;
+    readonly IGridFormDataManager: typeof IGridFormDataManager;
+    readonly QPathFormDataManager: typeof QPathFormDataManager;
+    readonly IPathFormDataManager: typeof IPathFormDataManager;
+    readonly KPathFormDataManager: typeof KPathFormDataManager;
+    readonly ExplicitKPathFormDataManager: typeof ExplicitKPathFormDataManager;
+    readonly ExplicitKPath2PIBAFormDataManager: typeof ExplicitKPath2PIBAFormDataManager;
+    readonly HubbardJContextManager: typeof HubbardJContextManager;
+    readonly HubbardUContextManager: typeof HubbardUContextManager;
+    readonly HubbardVContextManager: typeof HubbardVContextManager;
+    readonly HubbardContextManagerLegacy: typeof HubbardContextManagerLegacy;
+    readonly NEBFormDataManager: typeof NEBFormDataManager;
+    readonly BoundaryConditionsFormDataManager: typeof BoundaryConditionsFormDataManager;
+    readonly MLSettingsDataManager: typeof MLSettingsDataManager;
+    readonly MLTrainTestSplitDataManager: typeof MLTrainTestSplitDataManager;
+    readonly IonDynamicsContextProvider: typeof IonDynamicsDataManager;
+    readonly CollinearMagnetizationDataManager: typeof CollinearMagnetizationDataManager;
+    readonly NonCollinearMagnetizationDataManager: typeof NonCollinearMagnetizationDataManager;
+    readonly QEPWXInputDataManager: typeof QEPWXInputDataManager;
+    readonly QENEBInputDataManager: typeof QENEBInputDataManager;
+    readonly VASPInputDataManager: typeof VASPInputDataManager;
+    readonly VASPNEBInputDataManager: typeof VASPNEBInputDataManager;
+    readonly NWChemInputDataManager: typeof NWChemInputDataManager;
+};
+export type AssignmentContext = Record<AssignmentUnitSchema["operand"], AssignmentUnitSchema["value"]>;
+export type SubworkflowContext = {
+    subworkflowContext: AssignmentContext;
+};
+/**
+ * External context type used by ExecutionUnitInput when creating providers.
+ * This type is always expected to be present when providers are instantiated.
+ */
+export type ExternalContext = ApplicationExternalContext & WorkflowExternalContext & JobExternalContext & MaterialsExternalContext & MethodDataExternalContext & MaterialsSetExternalContext & MaterialExternalContext & JinjaExternalContext & SubworkflowContext;
+/**
+ * Type for provider names as they appear in templates.
+ */
+export type ProviderName = keyof typeof PROVIDER_REGISTRY;
+/**
+ * Union type of all context provider instances.
+ * Derived from the registry for type safety.
+ */
+export type AnyContextProvider = InstanceType<(typeof PROVIDER_REGISTRY)[ProviderName]>;
+/**
+ * Factory function to create a context provider instance from its name.
+ *
+ * @param name - The provider name as it appears in templates
+ * @param context - The unit context
+ * @param externalContext - The external context (must match the ExternalContext type defined in this file)
+ * @returns An instance of the requested context provider
+ * @throws Error if the provider name is unknown
+ */
+export declare function createProvider(name: ProviderName, context: UnitContext, externalContext: ExternalContext): AnyContextProvider;
+export { BoundaryConditionsFormDataManager, QENEBInputDataManager, QEPWXInputDataManager, NWChemInputDataManager, VASPInputDataManager, VASPNEBInputDataManager, CollinearMagnetizationDataManager, HubbardContextManagerLegacy, HubbardJContextManager, HubbardUContextManager, HubbardVContextManager, IonDynamicsDataManager, MLSettingsDataManager, MLTrainTestSplitDataManager, NEBFormDataManager, NonCollinearMagnetizationDataManager, PlanewaveCutoffDataManager, IGridFormDataManager, KGridFormDataManager, QGridFormDataManager, ExplicitKPath2PIBAFormDataManager, ExplicitKPathFormDataManager, IPathFormDataManager, KPathFormDataManager, QPathFormDataManager, };

package/dist/js/context/providers/index.js

@@ -0,0 +1,107 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.QPathFormDataManager = exports.KPathFormDataManager = exports.IPathFormDataManager = exports.ExplicitKPathFormDataManager = exports.ExplicitKPath2PIBAFormDataManager = exports.QGridFormDataManager = exports.KGridFormDataManager = exports.IGridFormDataManager = exports.PlanewaveCutoffDataManager = exports.NonCollinearMagnetizationDataManager = exports.NEBFormDataManager = exports.MLTrainTestSplitDataManager = exports.MLSettingsDataManager = exports.IonDynamicsDataManager = exports.HubbardVContextManager = exports.HubbardUContextManager = exports.HubbardJContextManager = exports.HubbardContextManagerLegacy = exports.CollinearMagnetizationDataManager = exports.VASPNEBInputDataManager = exports.VASPInputDataManager = exports.NWChemInputDataManager = exports.QEPWXInputDataManager = exports.QENEBInputDataManager = exports.BoundaryConditionsFormDataManager = exports.PROVIDER_REGISTRY = void 0;
+exports.createProvider = createProvider;
+const BoundaryConditionsFormDataManager_1 = __importDefault(require("./BoundaryConditionsFormDataManager"));
+exports.BoundaryConditionsFormDataManager = BoundaryConditionsFormDataManager_1.default;
+const QENEBInputDataManager_1 = __importDefault(require("./by_application/espresso/QENEBInputDataManager"));
+exports.QENEBInputDataManager = QENEBInputDataManager_1.default;
+const QEPWXInputDataManager_1 = __importDefault(require("./by_application/espresso/QEPWXInputDataManager"));
+exports.QEPWXInputDataManager = QEPWXInputDataManager_1.default;
+const NWChemInputDataManager_1 = __importDefault(require("./by_application/nwchem/NWChemInputDataManager"));
+exports.NWChemInputDataManager = NWChemInputDataManager_1.default;
+const VASPInputDataManager_1 = __importDefault(require("./by_application/vasp/VASPInputDataManager"));
+exports.VASPInputDataManager = VASPInputDataManager_1.default;
+const VASPNEBInputDataManager_1 = __importDefault(require("./by_application/vasp/VASPNEBInputDataManager"));
+exports.VASPNEBInputDataManager = VASPNEBInputDataManager_1.default;
+const CollinearMagnetizationDataManager_1 = __importDefault(require("./CollinearMagnetizationDataManager"));
+exports.CollinearMagnetizationDataManager = CollinearMagnetizationDataManager_1.default;
+const HubbardContextManagerLegacy_1 = __importDefault(require("./Hubbard/HubbardContextManagerLegacy"));
+exports.HubbardContextManagerLegacy = HubbardContextManagerLegacy_1.default;
+const HubbardJContextManager_1 = __importDefault(require("./Hubbard/HubbardJContextManager"));
+exports.HubbardJContextManager = HubbardJContextManager_1.default;
+const HubbardUContextManager_1 = __importDefault(require("./Hubbard/HubbardUContextManager"));
+exports.HubbardUContextManager = HubbardUContextManager_1.default;
+const HubbardVContextManager_1 = __importDefault(require("./Hubbard/HubbardVContextManager"));
+exports.HubbardVContextManager = HubbardVContextManager_1.default;
+const IonDynamicsDataManager_1 = __importDefault(require("./IonDynamicsDataManager"));
+exports.IonDynamicsDataManager = IonDynamicsDataManager_1.default;
+const MLSettingsDataManager_1 = __importDefault(require("./MLSettingsDataManager"));
+exports.MLSettingsDataManager = MLSettingsDataManager_1.default;
+const MLTrainTestSplitDataManager_1 = __importDefault(require("./MLTrainTestSplitDataManager"));
+exports.MLTrainTestSplitDataManager = MLTrainTestSplitDataManager_1.default;
+const NEBFormDataManager_1 = __importDefault(require("./NEBFormDataManager"));
+exports.NEBFormDataManager = NEBFormDataManager_1.default;
+const NonCollinearMagnetizationDataManager_1 = __importDefault(require("./NonCollinearMagnetizationDataManager"));
+exports.NonCollinearMagnetizationDataManager = NonCollinearMagnetizationDataManager_1.default;
+const PlanewaveCutoffDataManager_1 = __importDefault(require("./PlanewaveCutoffDataManager"));
+exports.PlanewaveCutoffDataManager = PlanewaveCutoffDataManager_1.default;
+const IGridFormDataManager_1 = __importDefault(require("./PointsGrid/IGridFormDataManager"));
+exports.IGridFormDataManager = IGridFormDataManager_1.default;
+const KGridFormDataManager_1 = __importDefault(require("./PointsGrid/KGridFormDataManager"));
+exports.KGridFormDataManager = KGridFormDataManager_1.default;
+const QGridFormDataManager_1 = __importDefault(require("./PointsGrid/QGridFormDataManager"));
+exports.QGridFormDataManager = QGridFormDataManager_1.default;
+const ExplicitKPath2PIBAFormDataManager_1 = __importDefault(require("./PointsPath/ExplicitKPath2PIBAFormDataManager"));
+exports.ExplicitKPath2PIBAFormDataManager = ExplicitKPath2PIBAFormDataManager_1.default;
+const ExplicitKPathFormDataManager_1 = __importDefault(require("./PointsPath/ExplicitKPathFormDataManager"));
+exports.ExplicitKPathFormDataManager = ExplicitKPathFormDataManager_1.default;
+const IPathFormDataManager_1 = __importDefault(require("./PointsPath/IPathFormDataManager"));
+exports.IPathFormDataManager = IPathFormDataManager_1.default;
+const KPathFormDataManager_1 = __importDefault(require("./PointsPath/KPathFormDataManager"));
+exports.KPathFormDataManager = KPathFormDataManager_1.default;
+const QPathFormDataManager_1 = __importDefault(require("./PointsPath/QPathFormDataManager"));
+exports.QPathFormDataManager = QPathFormDataManager_1.default;
+/**
+ * Registry mapping provider names (as they appear in templates) to their classes.
+ * This is the single source of truth for provider mappings.
+ */
+exports.PROVIDER_REGISTRY = {
+    PlanewaveCutoffDataManager: PlanewaveCutoffDataManager_1.default,
+    KGridFormDataManager: KGridFormDataManager_1.default,
+    QGridFormDataManager: QGridFormDataManager_1.default,
+    IGridFormDataManager: IGridFormDataManager_1.default,
+    QPathFormDataManager: QPathFormDataManager_1.default,
+    IPathFormDataManager: IPathFormDataManager_1.default,
+    KPathFormDataManager: KPathFormDataManager_1.default,
+    ExplicitKPathFormDataManager: ExplicitKPathFormDataManager_1.default,
+    ExplicitKPath2PIBAFormDataManager: ExplicitKPath2PIBAFormDataManager_1.default,
+    HubbardJContextManager: HubbardJContextManager_1.default,
+    HubbardUContextManager: HubbardUContextManager_1.default,
+    HubbardVContextManager: HubbardVContextManager_1.default,
+    HubbardContextManagerLegacy: HubbardContextManagerLegacy_1.default,
+    NEBFormDataManager: NEBFormDataManager_1.default,
+    BoundaryConditionsFormDataManager: BoundaryConditionsFormDataManager_1.default,
+    MLSettingsDataManager: MLSettingsDataManager_1.default,
+    MLTrainTestSplitDataManager: MLTrainTestSplitDataManager_1.default,
+    IonDynamicsContextProvider: IonDynamicsDataManager_1.default, // Note: name mismatch preserved from original
+    CollinearMagnetizationDataManager: // Note: name mismatch preserved from original
+    CollinearMagnetizationDataManager_1.default,
+    NonCollinearMagnetizationDataManager: NonCollinearMagnetizationDataManager_1.default,
+    QEPWXInputDataManager: QEPWXInputDataManager_1.default,
+    QENEBInputDataManager: QENEBInputDataManager_1.default,
+    VASPInputDataManager: VASPInputDataManager_1.default,
+    VASPNEBInputDataManager: VASPNEBInputDataManager_1.default,
+    NWChemInputDataManager: NWChemInputDataManager_1.default,
+};
+/**
+ * Factory function to create a context provider instance from its name.
+ *
+ * @param name - The provider name as it appears in templates
+ * @param context - The unit context
+ * @param externalContext - The external context (must match the ExternalContext type defined in this file)
+ * @returns An instance of the requested context provider
+ * @throws Error if the provider name is unknown
+ */
+function createProvider(name, context, externalContext) {
+    const ProviderClass = exports.PROVIDER_REGISTRY[name];
+    if (!ProviderClass) {
+        throw new Error(`Unknown provider: ${name}`);
+    }
+    // The full ExternalContext is a superset of each provider's expected context type,
+    // so passing it to every provider's createFromUnitContext is type-safe (no assertion).
+    return ProviderClass.createFromUnitContext(context, externalContext);
+}

package/dist/js/context/providers/settings.d.ts

@@ -0,0 +1,7 @@
+declare class GlobalSettings {
+    "PointsGridFormDataProvider.defaultKPPRA": number;
+    get defaultKPPRA(): number;
+    setDefaultKPPRA(kppra: number): void;
+}
+export declare const globalSettings: GlobalSettings;
+export {};

package/dist/js/context/providers/settings.js

@@ -1,37 +1,15 @@
 "use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
+Object.defineProperty(exports, "__esModule", { value: true });
 exports.globalSettings = void 0;
-var _ade = require("@mat3ra/ade");
-var _made = require("@mat3ra/made");
-function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
-function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
-function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); }
 class GlobalSettings {
-  constructor() {
-    _defineProperty(this, "PointsGridFormDataProvider.defaultKPPRA", 5);
-    _defineProperty(this, "Material", _made.Made.Material);
-    _defineProperty(this, "Application", _ade.Application);
-    this.resetDefaults();
-  }
-  get defaultKPPRA() {
-    return this["PointsGridFormDataProvider.defaultKPPRA"];
-  }
-  setApplication(application) {
-    this.Application = application;
-  }
-  setMaterial(material) {
-    this.Material = material;
-  }
-  setDefaultKPPRA(kppra) {
-    this["PointsGridFormDataProvider.defaultKPPRA"] = kppra;
-  }
-  resetDefaults() {
-    this.Material = _made.Made.Material;
-    this.Application = _ade.Application;
-    this["PointsGridFormDataProvider.defaultKPPRA"] = 5;
-  }
+    constructor() {
+        this["PointsGridFormDataProvider.defaultKPPRA"] = 5;
+    }
+    get defaultKPPRA() {
+        return this["PointsGridFormDataProvider.defaultKPPRA"];
+    }
+    setDefaultKPPRA(kppra) {
+        this["PointsGridFormDataProvider.defaultKPPRA"] = kppra;
+    }
 }
-const globalSettings = exports.globalSettings = new GlobalSettings();
+exports.globalSettings = new GlobalSettings();