@mat3ra/wode 2026.5.23-0 → 2026.6.5-0

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

@@ -1,61 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.default = void 0;
-var _lodash = _interopRequireDefault(require("lodash"));
-var _JobContextMixin = require("../../../mixins/JobContextMixin");
-var _MaterialContextMixin = require("../../../mixins/MaterialContextMixin");
-var _MaterialsContextMixin = require("../../../mixins/MaterialsContextMixin");
-var _MaterialsSetContextMixin = require("../../../mixins/MaterialsSetContextMixin");
-var _MethodDataContextMixin = require("../../../mixins/MethodDataContextMixin");
-var _WorkflowContextMixin = require("../../../mixins/WorkflowContextMixin");
-var _ExecutableContextProvider = _interopRequireDefault(require("../ExecutableContextProvider"));
-var _QEPWXContextProvider = _interopRequireDefault(require("./QEPWXContextProvider"));
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-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 QENEBContextProvider extends _ExecutableContextProvider.default {
-  constructor(config) {
-    super(config);
-    _defineProperty(this, "jsonSchemaId", "context-providers-directory/by-application/qe-neb-context-provider");
-    _defineProperty(this, "_material", undefined);
-    _defineProperty(this, "_materials", []);
-    _defineProperty(this, "_materialsSet", undefined);
-    this.initJobContextMixin();
-    this.initMaterialsContextMixin();
-    this.initMethodDataContextMixin();
-    this.initWorkflowContextMixin();
-    this.initMaterialContextMixin();
-    this.initMaterialsSetContextMixin();
-  }
-  getData() {
-    const sortedMaterials = this.sortMaterialsByIndexInSet(this.materials);
-    const PWXContexts = sortedMaterials.map(material => {
-      const context = {
-        ...this.config.context,
-        material
-      };
-      const config = {
-        ...this.config,
-        context
-      };
-      return new _QEPWXContextProvider.default(config).getData();
-    });
-    return {
-      ..._lodash.default.omit(PWXContexts[0], ["ATOMIC_POSITIONS", "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS"]),
-      FIRST_IMAGE: PWXContexts[0].ATOMIC_POSITIONS,
-      LAST_IMAGE: PWXContexts[PWXContexts.length - 1].ATOMIC_POSITIONS,
-      INTERMEDIATE_IMAGES: PWXContexts.slice(1, PWXContexts.length - 1).map(data => data.ATOMIC_POSITIONS)
-    };
-  }
-}
-exports.default = QENEBContextProvider;
-(0, _MaterialContextMixin.materialContextMixin)(QENEBContextProvider.prototype);
-(0, _MaterialsContextMixin.materialsContextMixin)(QENEBContextProvider.prototype);
-(0, _MethodDataContextMixin.methodDataContextMixin)(QENEBContextProvider.prototype);
-(0, _WorkflowContextMixin.workflowContextMixin)(QENEBContextProvider.prototype);
-(0, _JobContextMixin.jobContextMixin)(QENEBContextProvider.prototype);
-(0, _MaterialsSetContextMixin.materialsSetContextMixin)(QENEBContextProvider.prototype);

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

@@ -1,150 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.default = void 0;
-var _periodicTable = require("@exabyte-io/periodic-table.js");
-var _path = _interopRequireDefault(require("path"));
-var _underscore = _interopRequireDefault(require("underscore.string"));
-var _JobContextMixin = require("../../../mixins/JobContextMixin");
-var _MaterialContextMixin = require("../../../mixins/MaterialContextMixin");
-var _MaterialsContextMixin = require("../../../mixins/MaterialsContextMixin");
-var _MethodDataContextMixin = require("../../../mixins/MethodDataContextMixin");
-var _WorkflowContextMixin = require("../../../mixins/WorkflowContextMixin");
-var _ExecutableContextProvider = _interopRequireDefault(require("../ExecutableContextProvider"));
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-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 QEPWXContextProvider extends _ExecutableContextProvider.default {
-  constructor(config) {
-    super(config);
-    _defineProperty(this, "jsonSchemaId", "context-providers-directory/by-application/qe-pwx-context-provider");
-    _defineProperty(this, "_material", undefined);
-    _defineProperty(this, "_materials", []);
-    this.initMaterialsContextMixin();
-    this.initMethodDataContextMixin();
-    this.initWorkflowContextMixin();
-    this.initJobContextMixin();
-    this.initMaterialContextMixin();
-  }
-  static atomSymbols(material) {
-    return material.Basis.uniqueElements;
-  }
-  static uniqueElementsWithLabels(material) {
-    // return unique items
-    return [...new Set(material.Basis.elementsWithLabelsArray)];
-  }
-
-  /** Returns the input text block for atomic positions WITH constraints.
-   */
-  static atomicPositionsWithConstraints(material) {
-    return material.Basis.getAtomicPositionsWithConstraintsAsStrings().join("\n");
-  }
-
-  /** Returns the input text block for atomic positions
-   *  Note: does NOT include constraints
-   */
-  static atomicPositions(material) {
-    return material.Basis.atomicPositions.join("\n");
-  }
-  static NAT(material) {
-    return material.Basis.atomicPositions.length;
-  }
-  static NTYP(material) {
-    return material.Basis.uniqueElements.length;
-  }
-  static NTYP_WITH_LABELS(material) {
-    return this.uniqueElementsWithLabels(material).length;
-  }
-  buildQEPWXContext(material) {
-    const IBRAV = 0; // use CELL_PARAMETERS to define Bravais lattice
-
-    return {
-      IBRAV,
-      RESTART_MODE: this.RESTART_MODE,
-      ATOMIC_SPECIES: this.ATOMIC_SPECIES(material),
-      ATOMIC_SPECIES_WITH_LABELS: this.ATOMIC_SPECIES_WITH_LABELS(material),
-      NAT: QEPWXContextProvider.NAT(material),
-      NTYP: QEPWXContextProvider.NTYP(material),
-      NTYP_WITH_LABELS: QEPWXContextProvider.NTYP_WITH_LABELS(material),
-      ATOMIC_POSITIONS: QEPWXContextProvider.atomicPositionsWithConstraints(material),
-      ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: QEPWXContextProvider.atomicPositions(material),
-      CELL_PARAMETERS: QEPWXContextProvider.CELL_PARAMETERS(material)
-    };
-  }
-  getDataPerMaterial() {
-    if (!this.materials || this.materials.length <= 1) return {};
-    return {
-      perMaterial: this.materials.map(material => this.buildQEPWXContext(material))
-    };
-  }
-
-  /*
-   * @NOTE: Overriding getData makes this provider "stateless", ie. delivering data from scratch each time and not
-   *        considering the content of `this.data`, and `this.isEdited` field(s).
-   */
-  getData() {
-    // the below values are read from PlanewaveDataManager instead
-    // ECUTWFC = 40;
-    // ECUTRHO = 200;
-
-    return {
-      ...this.buildQEPWXContext(this.material),
-      ...this.getDataPerMaterial()
-    };
-  }
-  get RESTART_MODE() {
-    return this.job.parentJob || this.workflow.hasRelaxation ? "restart" : "from_scratch";
-  }
-  getPseudoBySymbol(symbol) {
-    return (this.methodData.pseudo || []).find(p => p.element === symbol);
-  }
-
-  /** Builds ATOMIC SPECIES block of pw.x input in the format
-   *  X   Mass_X   PseudoPot_X
-   *  where X            is the atom label
-   *        Mass_X       is the mass of element X [amu]
-   *        PseudoPot_X  is the pseudopotential filename associated with element X
-   *
-   *  Note: assumes this.methodData is defined
-   */
-  ATOMIC_SPECIES(material) {
-    return QEPWXContextProvider.atomSymbols(material).map(symbol => {
-      const pseudo = this.getPseudoBySymbol(symbol);
-      return QEPWXContextProvider.symbolToAtomicSpecie(symbol, pseudo);
-    }).join("\n");
-  }
-  ATOMIC_SPECIES_WITH_LABELS(material) {
-    return QEPWXContextProvider.uniqueElementsWithLabels(material).map(symbol => {
-      const symbolWithoutLabel = symbol.replace(/\d$/, "");
-      const label = symbol.match(/\d$/g) ? symbol.match(/\d$/g)?.[0] : "";
-      const pseudo = this.getPseudoBySymbol(symbolWithoutLabel);
-      return QEPWXContextProvider.elementAndPseudoToAtomicSpecieWithLabels(symbolWithoutLabel, pseudo, label);
-    }).join("\n");
-  }
-  static CELL_PARAMETERS(material) {
-    return material.Lattice.vectorArrays.map(x => {
-      return x.map(y => {
-        return _underscore.default.sprintf("%14.9f", y).trim();
-      }).join(" ");
-    }).join("\n");
-  }
-  static symbolToAtomicSpecie(symbol, pseudo) {
-    const el = _periodicTable.PERIODIC_TABLE[symbol];
-    const filename = pseudo?.filename || _path.default.basename(pseudo?.path || "");
-    return _underscore.default.sprintf("%s %f %s", symbol, el.atomic_mass, filename) || "";
-  }
-  static elementAndPseudoToAtomicSpecieWithLabels(symbol, pseudo, label = "") {
-    const el = _periodicTable.PERIODIC_TABLE[symbol];
-    const filename = pseudo?.filename || _path.default.basename(pseudo?.path || "");
-    return _underscore.default.sprintf("%s%s %f %s", symbol, label, el.atomic_mass, filename) || "";
-  }
-}
-exports.default = QEPWXContextProvider;
-(0, _MaterialContextMixin.materialContextMixin)(QEPWXContextProvider.prototype);
-(0, _MaterialsContextMixin.materialsContextMixin)(QEPWXContextProvider.prototype);
-(0, _MethodDataContextMixin.methodDataContextMixin)(QEPWXContextProvider.prototype);
-(0, _WorkflowContextMixin.workflowContextMixin)(QEPWXContextProvider.prototype);
-(0, _JobContextMixin.jobContextMixin)(QEPWXContextProvider.prototype);

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

@@ -1,85 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.default = void 0;
-var _periodicTable = require("@exabyte-io/periodic-table.js");
-var _lodash = _interopRequireDefault(require("lodash"));
-var _underscore = _interopRequireDefault(require("underscore"));
-var _underscore2 = _interopRequireDefault(require("underscore.string"));
-var _JobContextMixin = require("../../../mixins/JobContextMixin");
-var _MaterialContextMixin = require("../../../mixins/MaterialContextMixin");
-var _MethodDataContextMixin = require("../../../mixins/MethodDataContextMixin");
-var _WorkflowContextMixin = require("../../../mixins/WorkflowContextMixin");
-var _ExecutableContextProvider = _interopRequireDefault(require("../ExecutableContextProvider"));
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-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 NWChemTotalEnergyContextProvider extends _ExecutableContextProvider.default {
-  constructor(config) {
-    super(config);
-    _defineProperty(this, "jsonSchemaId", "context-providers-directory/by-application/nwchem-total-energy-context-provider");
-    _defineProperty(this, "_material", undefined);
-    this.initMethodDataContextMixin();
-    this.initWorkflowContextMixin();
-    this.initJobContextMixin();
-    this.initMaterialContextMixin();
-  }
-  get atomicPositionsWithoutConstraints() {
-    return this.material.Basis.atomicPositions;
-  }
-  get atomicPositions() {
-    const basis = this.material.Basis;
-    basis.toCartesian();
-    return basis.getAtomicPositionsWithConstraintsAsStrings();
-  }
-  get atomSymbols() {
-    return this.material.Basis.uniqueElements;
-  }
-  get cartesianAtomicPositions() {
-    return this.material.Basis.toCartesian !== undefined;
-  }
-  get ATOMIC_SPECIES() {
-    return _underscore.default.map(this.atomSymbols, symbol => {
-      return NWChemTotalEnergyContextProvider.symbolToAtomicSpecies(symbol);
-    }).join("\n");
-  }
-
-  /*
-   * @NOTE: Overriding getData makes this provider "stateless", ie. delivering data from scratch each time and not
-   *        considering the content of `this.data`, and `this.isEdited` field(s).
-   */
-  getData() {
-    /*
-    TODO: Create ability for user to define CHARGE, MULT, BASIS and FUNCTIONAL parameters.
-     */
-    const CHARGE = 0;
-    const MULT = 1;
-    const BASIS = "6-31G";
-    const FUNCTIONAL = "B3LYP";
-    return {
-      CHARGE,
-      MULT,
-      BASIS,
-      NAT: this.atomicPositions.length,
-      NTYP: this.atomSymbols.length,
-      ATOMIC_POSITIONS: this.atomicPositions.join("\n"),
-      ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: this.atomicPositionsWithoutConstraints.join("\n"),
-      ATOMIC_SPECIES: this.ATOMIC_SPECIES,
-      FUNCTIONAL,
-      CARTESIAN: this.cartesianAtomicPositions
-    };
-  }
-  static symbolToAtomicSpecies(symbol, pseudo) {
-    const el = _periodicTable.PERIODIC_TABLE[symbol];
-    const filename = pseudo ? _lodash.default.get(pseudo, "filename", _underscore2.default.strRightBack(pseudo.path || "", "/")) : "";
-    return el ? _underscore2.default.sprintf("%s %f %s", symbol, el.atomic_mass, filename) : undefined;
-  }
-}
-exports.default = NWChemTotalEnergyContextProvider;
-(0, _MaterialContextMixin.materialContextMixin)(NWChemTotalEnergyContextProvider.prototype);
-(0, _MethodDataContextMixin.methodDataContextMixin)(NWChemTotalEnergyContextProvider.prototype);
-(0, _WorkflowContextMixin.workflowContextMixin)(NWChemTotalEnergyContextProvider.prototype);
-(0, _JobContextMixin.jobContextMixin)(NWChemTotalEnergyContextProvider.prototype);

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

@@ -1,65 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.default = void 0;
-var _JobContextMixin = require("../../../mixins/JobContextMixin");
-var _MaterialContextMixin = require("../../../mixins/MaterialContextMixin");
-var _MaterialsContextMixin = require("../../../mixins/MaterialsContextMixin");
-var _MethodDataContextMixin = require("../../../mixins/MethodDataContextMixin");
-var _WorkflowContextMixin = require("../../../mixins/WorkflowContextMixin");
-var _ExecutableContextProvider = _interopRequireDefault(require("../ExecutableContextProvider"));
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-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 VASPContextProvider extends _ExecutableContextProvider.default {
-  constructor(config) {
-    super(config);
-    _defineProperty(this, "jsonSchemaId", "context-providers-directory/by-application/vasp-context-provider");
-    _defineProperty(this, "_material", undefined);
-    _defineProperty(this, "_materials", []);
-    this.initJobContextMixin();
-    this.initMaterialsContextMixin();
-    this.initMethodDataContextMixin();
-    this.initWorkflowContextMixin();
-    this.initMaterialContextMixin();
-  }
-
-  // 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)
-    };
-  }
-  getDataPerMaterial() {
-    if (!this.materials || this.materials.length <= 1) return {};
-    return {
-      perMaterial: this.materials.map(material => this.buildVASPContext(material))
-    };
-  }
-
-  /*
-   * @NOTE: Overriding getData makes this provider "stateless", ie. delivering data from scratch each time and not
-   *        considering the content of `this.data`, and `this.isEdited` field(s).
-   */
-  getData() {
-    // consider adjusting so that below values are read from PlanewaveDataManager
-    // ECUTWFC;
-    // ECUTRHO;
-
-    return {
-      ...this.buildVASPContext(this.material),
-      ...this.getDataPerMaterial()
-    };
-  }
-}
-exports.default = VASPContextProvider;
-(0, _MaterialContextMixin.materialContextMixin)(VASPContextProvider.prototype);
-(0, _MaterialsContextMixin.materialsContextMixin)(VASPContextProvider.prototype);
-(0, _MethodDataContextMixin.methodDataContextMixin)(VASPContextProvider.prototype);
-(0, _WorkflowContextMixin.workflowContextMixin)(VASPContextProvider.prototype);
-(0, _JobContextMixin.jobContextMixin)(VASPContextProvider.prototype);

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

@@ -1,57 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.default = void 0;
-var _JobContextMixin = require("../../../mixins/JobContextMixin");
-var _MaterialContextMixin = require("../../../mixins/MaterialContextMixin");
-var _MaterialsContextMixin = require("../../../mixins/MaterialsContextMixin");
-var _MaterialsSetContextMixin = require("../../../mixins/MaterialsSetContextMixin");
-var _MethodDataContextMixin = require("../../../mixins/MethodDataContextMixin");
-var _WorkflowContextMixin = require("../../../mixins/WorkflowContextMixin");
-var _ExecutableContextProvider = _interopRequireDefault(require("../ExecutableContextProvider"));
-var _VASPContextProvider = _interopRequireDefault(require("./VASPContextProvider"));
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-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 VASPNEBContextProvider extends _ExecutableContextProvider.default {
-  constructor(config) {
-    super(config);
-    _defineProperty(this, "jsonSchemaId", "context-providers-directory/by-application/vasp-neb-context-provider");
-    _defineProperty(this, "_materials", []);
-    this.initMaterialContextMixin();
-    this.initMaterialsContextMixin();
-    this.initMaterialsSetContextMixin();
-    this.initMethodDataContextMixin();
-    this.initWorkflowContextMixin();
-    this.initJobContextMixin();
-  }
-  getData() {
-    const sortedMaterials = this.sortMaterialsByIndexInSet(this.materials);
-    const VASPContexts = sortedMaterials.map(material => {
-      const context = {
-        ...this.config.context,
-        material
-      };
-      const config = {
-        ...this.config,
-        context
-      };
-      return new _VASPContextProvider.default(config).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 => data.POSCAR_WITH_CONSTRAINTS)
-    };
-  }
-}
-exports.default = VASPNEBContextProvider;
-(0, _MaterialContextMixin.materialContextMixin)(VASPNEBContextProvider.prototype);
-(0, _MaterialsContextMixin.materialsContextMixin)(VASPNEBContextProvider.prototype);
-(0, _MaterialsSetContextMixin.materialsSetContextMixin)(VASPNEBContextProvider.prototype);
-(0, _MethodDataContextMixin.methodDataContextMixin)(VASPNEBContextProvider.prototype);
-(0, _WorkflowContextMixin.workflowContextMixin)(VASPNEBContextProvider.prototype);
-(0, _JobContextMixin.jobContextMixin)(VASPNEBContextProvider.prototype);

package/dist/js/context/providers.js

@@ -1,199 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.wodeProviders = void 0;
-var _context = _interopRequireDefault(require("./context"));
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-const {
-  BoundaryConditionsFormDataProvider,
-  MLSettingsContextProvider,
-  MLTrainTestSplitContextProvider,
-  NEBFormDataProvider,
-  PlanewaveCutoffsContextProvider,
-  PointsGridFormDataProvider,
-  PointsPathFormDataProvider,
-  ExplicitPointsPathFormDataProvider,
-  ExplicitPointsPath2PIBAFormDataProvider,
-  HubbardJContextProvider,
-  HubbardUContextProvider,
-  HubbardVContextProvider,
-  HubbardContextProviderLegacy,
-  IonDynamicsContextProvider,
-  CollinearMagnetizationContextProvider,
-  NonCollinearMagnetizationContextProvider,
-  VASPContextProvider,
-  VASPNEBContextProvider,
-  QEPWXContextProvider,
-  QENEBContextProvider,
-  NWChemTotalEnergyContextProvider
-} = _context.default;
-const CONTEXT_DOMAINS = {
-  important: "important" // used to generate `ImportantSettings` form
-};
-const _makeImportant = config => Object.assign(config, {
-  domain: CONTEXT_DOMAINS.important
-});
-
-/** ********************************
- * Method-based context providers *
- ********************************* */
-
-const wodeProviders = exports.wodeProviders = {
-  // NOTE: subworkflow-level data manager. Will override the unit-level data with the same name via subworkflow context.
-  PlanewaveCutoffDataManager: {
-    providerCls: PlanewaveCutoffsContextProvider,
-    config: _makeImportant({
-      name: "cutoffs",
-      entityName: "subworkflow"
-    })
-  },
-  KGridFormDataManager: {
-    providerCls: PointsGridFormDataProvider,
-    config: _makeImportant({
-      name: "kgrid"
-    })
-  },
-  QGridFormDataManager: {
-    providerCls: PointsGridFormDataProvider,
-    config: _makeImportant({
-      name: "qgrid",
-      divisor: 5
-    }) // Using less points for Qgrid by default
-  },
-  IGridFormDataManager: {
-    providerCls: PointsGridFormDataProvider,
-    config: _makeImportant({
-      name: "igrid",
-      divisor: 0.2
-    }) // Using more points for interpolated grid by default
-  },
-  QPathFormDataManager: {
-    providerCls: PointsPathFormDataProvider,
-    config: _makeImportant({
-      name: "qpath"
-    })
-  },
-  IPathFormDataManager: {
-    providerCls: PointsPathFormDataProvider,
-    config: _makeImportant({
-      name: "ipath"
-    })
-  },
-  KPathFormDataManager: {
-    providerCls: PointsPathFormDataProvider,
-    config: _makeImportant({
-      name: "kpath"
-    })
-  },
-  ExplicitKPathFormDataManager: {
-    providerCls: ExplicitPointsPathFormDataProvider,
-    config: _makeImportant({
-      name: "explicitKPath"
-    })
-  },
-  ExplicitKPath2PIBAFormDataManager: {
-    providerCls: ExplicitPointsPath2PIBAFormDataProvider,
-    config: _makeImportant({
-      name: "explicitKPath2PIBA"
-    })
-  },
-  HubbardJContextManager: {
-    providerCls: HubbardJContextProvider,
-    config: _makeImportant({
-      name: "hubbard_j"
-    })
-  },
-  HubbardUContextManager: {
-    providerCls: HubbardUContextProvider,
-    config: _makeImportant({
-      name: "hubbard_u"
-    })
-  },
-  HubbardVContextManager: {
-    providerCls: HubbardVContextProvider,
-    config: _makeImportant({
-      name: "hubbard_v"
-    })
-  },
-  HubbardContextManagerLegacy: {
-    providerCls: HubbardContextProviderLegacy,
-    config: _makeImportant({
-      name: "hubbard_legacy"
-    })
-  },
-  // NEBFormDataManager context is stored under the same key (`input`) as InputDataManager contexts.
-  NEBFormDataManager: {
-    providerCls: NEBFormDataProvider,
-    config: _makeImportant({
-      name: "neb"
-    })
-  },
-  BoundaryConditionsFormDataManager: {
-    providerCls: BoundaryConditionsFormDataProvider,
-    config: _makeImportant({
-      name: "boundaryConditions"
-    })
-  },
-  MLSettingsDataManager: {
-    providerCls: MLSettingsContextProvider,
-    config: _makeImportant({
-      name: "mlSettings"
-    })
-  },
-  MLTrainTestSplitDataManager: {
-    providerCls: MLTrainTestSplitContextProvider,
-    config: _makeImportant({
-      name: "mlTrainTestSplit"
-    })
-  },
-  IonDynamicsContextProvider: {
-    providerCls: IonDynamicsContextProvider,
-    config: _makeImportant({
-      name: "dynamics"
-    })
-  },
-  CollinearMagnetizationDataManager: {
-    providerCls: CollinearMagnetizationContextProvider,
-    config: _makeImportant({
-      name: "collinearMagnetization"
-    })
-  },
-  NonCollinearMagnetizationDataManager: {
-    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"
-    }
-  }
-};

package/dist/js/patch.js

@@ -1,19 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-Object.defineProperty(exports, "Template", {
-  enumerable: true,
-  get: function () {
-    return _ade.Template;
-  }
-});
-var _ade = require("@mat3ra/ade");
-var _providers = require("./context/providers");
-// We patch the static providerRegistry here so that
-// Template has all context providers available
-// to it when creating workflows. It is then re-exported
-// from WoDe for use downstream.
-
-_ade.Template.setContextProvidersConfig(_providers.wodeProviders);

package/dist/js/subworkflows/convergence/non_uniform_kgrid.js

@@ -1,31 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.NonUniformKGridConvergence = void 0;
-var _parameter = require("./parameter");
-class NonUniformKGridConvergence extends _parameter.ConvergenceParameter {
-  get increment() {
-    return `[${this.initialValue}[i] + math.floor(iteration * ${this._increment} * float(context['kgrid']['reciprocalVectorRatios'][i])) for i in range(3)]`;
-  }
-  get unitContext() {
-    return {
-      kgrid: {
-        dimensions: [`{{${this.name}[0]}}`, `{{${this.name}[1]}}`, `{{${this.name}[2]}}`],
-        shifts: [0, 0, 0]
-      },
-      isKgridEdited: true,
-      isUsingJinjaVariables: true
-    };
-  }
-
-  // eslint-disable-next-line class-methods-use-this
-  useVariablesFromUnitContext(flowchartId) {
-    return [{
-      scope: flowchartId,
-      name: "context"
-    }];
-  }
-}
-exports.NonUniformKGridConvergence = NonUniformKGridConvergence;