@mat3ra/wode 2025.11.13-0 → 2025.11.26-0

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Files changed (43) hide show
  1. package/dist/js/context/providers/BoundaryConditionsFormDataProvider.js +26 -28
  2. package/dist/js/context/providers/CollinearMagnetizationContextProvider.js +25 -42
  3. package/dist/js/context/providers/HubbardContextProviderLegacy.js +14 -27
  4. package/dist/js/context/providers/HubbardJContextProvider.js +28 -35
  5. package/dist/js/context/providers/HubbardUContextProvider.js +23 -30
  6. package/dist/js/context/providers/HubbardVContextProvider.js +39 -51
  7. package/dist/js/context/providers/IonDynamicsContextProvider.js +27 -31
  8. package/dist/js/context/providers/MLSettingsContextProvider.js +16 -17
  9. package/dist/js/context/providers/MLTrainTestSplitContextProvider.js +13 -14
  10. package/dist/js/context/providers/NEBFormDataProvider.js +18 -14
  11. package/dist/js/context/providers/NonCollinearMagnetizationContextProvider.js +59 -125
  12. package/dist/js/context/providers/PlanewaveCutoffsContextProvider.js +18 -18
  13. package/dist/js/context/providers/PointsGridFormDataProvider.js +23 -32
  14. package/dist/js/context/providers/PointsPathFormDataProvider.js +17 -25
  15. package/dist/js/context/providers/by_application/ExecutableContextProvider.js +2 -3
  16. package/dist/js/index.js +113 -0
  17. package/dist/js/subworkflows/create.js +2 -2
  18. package/dist/js/units/builders/ExecutionUnitConfigBuilder.js +3 -4
  19. package/dist/js/units/execution.js +7 -8
  20. package/dist/js/workflows/index.js +6 -0
  21. package/dist/js/workflows/workflow.js +1 -1
  22. package/package.json +6 -7
  23. package/src/js/context/providers/BoundaryConditionsFormDataProvider.js +19 -27
  24. package/src/js/context/providers/CollinearMagnetizationContextProvider.js +29 -41
  25. package/src/js/context/providers/HubbardContextProviderLegacy.js +19 -27
  26. package/src/js/context/providers/HubbardJContextProvider.js +27 -35
  27. package/src/js/context/providers/HubbardUContextProvider.js +24 -29
  28. package/src/js/context/providers/HubbardVContextProvider.js +39 -54
  29. package/src/js/context/providers/IonDynamicsContextProvider.js +17 -29
  30. package/src/js/context/providers/MLSettingsContextProvider.js +14 -17
  31. package/src/js/context/providers/MLTrainTestSplitContextProvider.js +13 -15
  32. package/src/js/context/providers/NEBFormDataProvider.js +14 -13
  33. package/src/js/context/providers/NonCollinearMagnetizationContextProvider.js +38 -128
  34. package/src/js/context/providers/PlanewaveCutoffsContextProvider.js +15 -18
  35. package/src/js/context/providers/PointsGridFormDataProvider.js +23 -37
  36. package/src/js/context/providers/PointsPathFormDataProvider.js +19 -21
  37. package/src/js/context/providers/by_application/ExecutableContextProvider.js +1 -1
  38. package/src/js/index.js +42 -2
  39. package/src/js/subworkflows/create.js +1 -1
  40. package/src/js/units/builders/ExecutionUnitConfigBuilder.js +1 -1
  41. package/src/js/units/execution.js +1 -2
  42. package/src/js/workflows/index.js +1 -1
  43. package/src/js/workflows/workflow.js +1 -1
@@ -4,14 +4,19 @@ Object.defineProperty(exports, "__esModule", {
4
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  value: true
5
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  });
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  exports.BoundaryConditionsFormDataProvider = void 0;
7
- var _JSONSchemaFormDataProvider = _interopRequireDefault(require("@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider"));
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+ var _ade = require("@mat3ra/ade");
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+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
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  var _made = require("@mat3ra/made");
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  var _utils = require("@mat3ra/utils");
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  var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
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  function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
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- class BoundaryConditionsFormDataProvider extends _JSONSchemaFormDataProvider.default {
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+ 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; }
14
+ function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
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+ 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); }
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+ class BoundaryConditionsFormDataProvider extends _ade.JSONSchemaFormDataProvider {
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  constructor(config) {
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  super(config);
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+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/boundary-conditions-data-provider");
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  this.initMaterialContextMixin();
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  }
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  get boundaryConditions() {
@@ -27,7 +32,25 @@ class BoundaryConditionsFormDataProvider extends _JSONSchemaFormDataProvider.def
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  targetFermiEnergy: 0
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  };
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  }
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+ get jsonSchemaPatchConfig() {
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+ const defaults = this.defaultData;
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+ return {
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+ type: {
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+ default: defaults.type
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+ },
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+ offset: {
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+ default: defaults.offset
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+ },
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+ electricField: {
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+ default: defaults.electricField
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+ },
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+ targetFermiEnergy: {
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+ default: defaults.targetFermiEnergy
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+ }
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+ };
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+ }
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+ // TODO: MOVE to WA/wove instantiation
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  // eslint-disable-next-line class-methods-use-this
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  get uiSchema() {
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  return {
@@ -54,32 +77,7 @@ class BoundaryConditionsFormDataProvider extends _JSONSchemaFormDataProvider.def
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  return data;
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  }
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  get jsonSchema() {
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- return {
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- $schema: "http://json-schema.org/draft-07/schema#",
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- type: "object",
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- properties: {
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- type: {
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- type: "string",
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- title: "Type",
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- default: this.defaultData.type
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- },
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- offset: {
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- type: "number",
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- title: "Offset (A)",
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- default: this.defaultData.offset
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- },
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- electricField: {
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- type: "number",
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- title: "Electric Field (eV/A)",
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- default: this.defaultData.electricField
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- },
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- targetFermiEnergy: {
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- type: "number",
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- title: "Target Fermi Energy (eV)",
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- default: this.defaultData.targetFermiEnergy
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- }
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- }
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- };
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+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
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  }
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  }
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  exports.BoundaryConditionsFormDataProvider = BoundaryConditionsFormDataProvider;
@@ -4,16 +4,18 @@ Object.defineProperty(exports, "__esModule", {
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  value: true
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  });
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  exports.CollinearMagnetizationContextProvider = void 0;
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- var _JSONSchemaFormDataProvider = _interopRequireDefault(require("@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider"));
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+ var _ade = require("@mat3ra/ade");
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+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
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  var _lodash = _interopRequireDefault(require("lodash"));
9
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  var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
10
11
  function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
11
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  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; }
12
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  function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
13
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  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); }
14
- class CollinearMagnetizationContextProvider extends _JSONSchemaFormDataProvider.default {
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+ class CollinearMagnetizationContextProvider extends _ade.JSONSchemaFormDataProvider {
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  constructor(config) {
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  super(config);
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+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/collinear-magnetization-context-provider");
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  _defineProperty(this, "indexOfElement", element => {
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  return this.uniqueElementsWithLabels.indexOf(element) + 1;
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  });
@@ -46,6 +48,26 @@ class CollinearMagnetizationContextProvider extends _JSONSchemaFormDataProvider.
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  totalMagnetization: 0.0
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  };
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  }
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+ get jsonSchemaPatchConfig() {
52
+ return {
53
+ "properties.startingMagnetization": {
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+ maxItems: this.uniqueElementsWithLabels.length
55
+ },
56
+ "properties.startingMagnetization.items.properties.atomicSpecies": {
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+ enum: this.uniqueElementsWithLabels,
58
+ default: this.firstElement
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+ },
60
+ "properties.startingMagnetization.items.properties.value": {
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+ default: 0.0
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+ },
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+ "properties.isTotalMagnetization": {
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+ default: false
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+ },
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+ "properties.totalMagnetization": {
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+ default: 0.0
68
+ }
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+ };
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+ }
49
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  get uiSchemaStyled() {
50
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  return {
51
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  startingMagnetization: {
@@ -67,46 +89,7 @@ class CollinearMagnetizationContextProvider extends _JSONSchemaFormDataProvider.
67
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  };
68
90
  }
69
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  get jsonSchema() {
70
- return {
71
- $schema: "http://json-schema.org/draft-07/schema#",
72
- title: "",
73
- description: "Set starting magnetization, can have values in the range [-1, +1].",
74
- type: "object",
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- properties: {
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- startingMagnetization: {
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- type: "array",
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- maxItems: this.uniqueElementsWithLabels.length,
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- items: {
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- type: "object",
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- properties: {
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- atomicSpecies: {
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- type: "string",
84
- title: "Atomic species",
85
- enum: this.uniqueElementsWithLabels,
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- default: this.firstElement
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- },
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- value: {
89
- type: "number",
90
- title: "Starting magnetization",
91
- default: 0.0,
92
- minimum: -1.0,
93
- maximum: 1.0
94
- }
95
- }
96
- }
97
- },
98
- isTotalMagnetization: {
99
- type: "boolean",
100
- title: "Set total magnetization instead",
101
- default: false
102
- },
103
- totalMagnetization: {
104
- type: "number",
105
- title: "Total magnetization",
106
- default: 0.0
107
- }
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- }
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- };
92
+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
110
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  }
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  }
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  exports.CollinearMagnetizationContextProvider = CollinearMagnetizationContextProvider;
@@ -4,7 +4,9 @@ Object.defineProperty(exports, "__esModule", {
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  value: true
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  });
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  exports.HubbardContextProviderLegacy = void 0;
7
+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
7
8
  var _HubbardUContextProvider = require("./HubbardUContextProvider");
9
+ function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
8
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  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; }
9
11
  function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
10
12
  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); }
@@ -14,6 +16,7 @@ const defaultHubbardConfig = {
14
16
  class HubbardContextProviderLegacy extends _HubbardUContextProvider.HubbardUContextProvider {
15
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  constructor(...args) {
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  super(...args);
19
+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-legacy-context-provider");
17
20
  _defineProperty(this, "speciesIndexFromSpecies", species => {
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  return this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels.indexOf(species) + 1 : null;
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  });
@@ -31,6 +34,16 @@ class HubbardContextProviderLegacy extends _HubbardUContextProvider.HubbardUCont
31
34
  atomicSpeciesIndex: this.uniqueElementsWithLabels?.length > 0 ? 1 : null
32
35
  }];
33
36
  }
37
+ get jsonSchemaPatchConfig() {
38
+ return {
39
+ "items.properties.atomicSpecies": {
40
+ enum: this.uniqueElementsWithLabels
41
+ },
42
+ "items.properties.hubbardUValue": {
43
+ default: defaultHubbardConfig.hubbardUValue
44
+ }
45
+ };
46
+ }
34
47
  get uiSchemaStyled() {
35
48
  return {
36
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  "ui:options": {
@@ -49,33 +62,7 @@ class HubbardContextProviderLegacy extends _HubbardUContextProvider.HubbardUCont
49
62
  };
50
63
  }
51
64
  get jsonSchema() {
52
- return {
53
- $schema: "http://json-schema.org/draft-07/schema#",
54
- title: "",
55
- description: "Hubbard parameters for DFT+U calculation.",
56
- type: "array",
57
- uniqueItems: true,
58
- minItems: 1,
59
- items: {
60
- type: "object",
61
- properties: {
62
- atomicSpecies: {
63
- type: "string",
64
- title: "Atomic species",
65
- enum: this.uniqueElementsWithLabels
66
- },
67
- atomicSpeciesIndex: {
68
- type: "integer",
69
- title: "Species index"
70
- },
71
- hubbardUValue: {
72
- type: "number",
73
- title: "Hubbard U (eV)",
74
- default: defaultHubbardConfig.hubbardUValue
75
- }
76
- }
77
- }
78
- };
65
+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
79
66
  }
80
67
  }
81
68
  exports.HubbardContextProviderLegacy = HubbardContextProviderLegacy;
@@ -4,7 +4,12 @@ Object.defineProperty(exports, "__esModule", {
4
4
  value: true
5
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  });
6
6
  exports.HubbardJContextProvider = void 0;
7
+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
7
8
  var _HubbardUContextProvider = require("./HubbardUContextProvider");
9
+ function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
+ 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; }
11
+ function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
+ 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); }
8
13
  const defaultHubbardConfig = {
9
14
  paramType: "U",
10
15
  atomicSpecies: "",
@@ -12,12 +17,34 @@ const defaultHubbardConfig = {
12
17
  value: 1.0
13
18
  };
14
19
  class HubbardJContextProvider extends _HubbardUContextProvider.HubbardUContextProvider {
20
+ constructor(...args) {
21
+ super(...args);
22
+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-j-context-provider");
23
+ }
15
24
  get defaultData() {
16
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  return [{
17
26
  ...defaultHubbardConfig,
18
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  atomicSpecies: this.firstElement
19
28
  }];
20
29
  }
30
+ get jsonSchemaPatchConfig() {
31
+ return {
32
+ "items.properties.paramType": {
33
+ default: defaultHubbardConfig.paramType
34
+ },
35
+ "items.properties.atomicSpecies": {
36
+ enum: this.uniqueElementsWithLabels,
37
+ default: this.firstElement
38
+ },
39
+ "items.properties.atomicOrbital": {
40
+ enum: this.orbitalList,
41
+ default: defaultHubbardConfig.atomicOrbital
42
+ },
43
+ "items.properties.value": {
44
+ default: defaultHubbardConfig.value
45
+ }
46
+ };
47
+ }
21
48
  get uiSchemaStyled() {
22
49
  return {
23
50
  "ui:options": {
@@ -34,41 +61,7 @@ class HubbardJContextProvider extends _HubbardUContextProvider.HubbardUContextPr
34
61
  };
35
62
  }
36
63
  get jsonSchema() {
37
- return {
38
- $schema: "http://json-schema.org/draft-07/schema#",
39
- title: "",
40
- description: "Hubbard parameters for DFT+U+J calculation.",
41
- type: "array",
42
- items: {
43
- type: "object",
44
- properties: {
45
- paramType: {
46
- type: "string",
47
- title: "Species",
48
- enum: ["U", "J", "B", "E2", "E3"],
49
- default: defaultHubbardConfig.paramType
50
- },
51
- atomicSpecies: {
52
- type: "string",
53
- title: "Species",
54
- enum: this.uniqueElementsWithLabels,
55
- default: this.firstElement
56
- },
57
- atomicOrbital: {
58
- type: "string",
59
- title: "Orbital",
60
- enum: this.orbitalList,
61
- default: defaultHubbardConfig.atomicOrbital
62
- },
63
- value: {
64
- type: "number",
65
- title: "Value (eV)",
66
- default: defaultHubbardConfig.value
67
- }
68
- }
69
- },
70
- minItems: 1
71
- };
64
+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
72
65
  }
73
66
  }
74
67
  exports.HubbardJContextProvider = HubbardJContextProvider;
@@ -4,17 +4,22 @@ Object.defineProperty(exports, "__esModule", {
4
4
  value: true
5
5
  });
6
6
  exports.HubbardUContextProvider = void 0;
7
- var _JSONSchemaFormDataProvider = _interopRequireDefault(require("@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider"));
7
+ var _ade = require("@mat3ra/ade");
8
+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
9
  var _MaterialContextMixin = require("../mixins/MaterialContextMixin");
9
10
  function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
11
+ 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; }
12
+ function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
13
+ 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); }
10
14
  const defaultHubbardConfig = {
11
15
  atomicSpecies: "",
12
16
  atomicOrbital: "2p",
13
17
  hubbardUValue: 1.0
14
18
  };
15
- class HubbardUContextProvider extends _JSONSchemaFormDataProvider.default {
19
+ class HubbardUContextProvider extends _ade.JSONSchemaFormDataProvider {
16
20
  constructor(config) {
17
21
  super(config);
22
+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-u-context-provider");
18
23
  this.initMaterialContextMixin();
19
24
  this.uniqueElements = this.material?.Basis?.uniqueElements || [];
20
25
  this.orbitalList = ["2p", "3s", "3p", "3d", "4s", "4p", "4d", "4f", "5s", "5p", "5d", "5f", "6s", "6p", "6d", "7s", "7p", "7d"];
@@ -28,6 +33,21 @@ class HubbardUContextProvider extends _JSONSchemaFormDataProvider.default {
28
33
  atomicSpecies: this.firstElement
29
34
  }];
30
35
  }
36
+ get jsonSchemaPatchConfig() {
37
+ return {
38
+ "items.properties.atomicSpecies": {
39
+ enum: this.uniqueElementsWithLabels,
40
+ default: this.firstElement
41
+ },
42
+ "items.properties.atomicOrbital": {
43
+ enum: this.orbitalList,
44
+ default: defaultHubbardConfig.atomicOrbital
45
+ },
46
+ "items.properties.hubbardUValue": {
47
+ default: defaultHubbardConfig.hubbardUValue
48
+ }
49
+ };
50
+ }
31
51
  get uiSchemaStyled() {
32
52
  return {
33
53
  "ui:options": {
@@ -43,34 +63,7 @@ class HubbardUContextProvider extends _JSONSchemaFormDataProvider.default {
43
63
  };
44
64
  }
45
65
  get jsonSchema() {
46
- return {
47
- $schema: "http://json-schema.org/draft-07/schema#",
48
- title: "",
49
- description: "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
50
- type: "array",
51
- items: {
52
- type: "object",
53
- properties: {
54
- atomicSpecies: {
55
- type: "string",
56
- title: "Atomic species",
57
- enum: this.uniqueElementsWithLabels,
58
- default: this.firstElement
59
- },
60
- atomicOrbital: {
61
- type: "string",
62
- title: "Atomic orbital",
63
- enum: this.orbitalList,
64
- default: defaultHubbardConfig.atomicOrbital
65
- },
66
- hubbardUValue: {
67
- type: "number",
68
- title: "Hubbard U (eV)",
69
- default: defaultHubbardConfig.hubbardUValue
70
- }
71
- }
72
- }
73
- };
66
+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
74
67
  }
75
68
  }
76
69
  exports.HubbardUContextProvider = HubbardUContextProvider;
@@ -4,7 +4,12 @@ Object.defineProperty(exports, "__esModule", {
4
4
  value: true
5
5
  });
6
6
  exports.HubbardVContextProvider = void 0;
7
+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
7
8
  var _HubbardUContextProvider = require("./HubbardUContextProvider");
9
+ function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
+ 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; }
11
+ function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
+ 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); }
8
13
  const defaultHubbardConfig = {
9
14
  atomicSpecies: "",
10
15
  atomicOrbital: "2p",
@@ -15,6 +20,10 @@ const defaultHubbardConfig = {
15
20
  hubbardVValue: 1.0
16
21
  };
17
22
  class HubbardVContextProvider extends _HubbardUContextProvider.HubbardUContextProvider {
23
+ constructor(...args) {
24
+ super(...args);
25
+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/hubbard-v-context-provider");
26
+ }
18
27
  get defaultData() {
19
28
  return [{
20
29
  ...defaultHubbardConfig,
@@ -29,6 +38,35 @@ class HubbardVContextProvider extends _HubbardUContextProvider.HubbardUContextPr
29
38
  get secondSpecies() {
30
39
  return this.uniqueElementsWithLabels?.length > 1 ? this.uniqueElementsWithLabels[1] : this.firstSpecies;
31
40
  }
41
+ get jsonSchemaPatchConfig() {
42
+ return {
43
+ "items.properties.atomicSpecies": {
44
+ enum: this.uniqueElementsWithLabels,
45
+ default: this.firstSpecies
46
+ },
47
+ "items.properties.siteIndex": {
48
+ default: defaultHubbardConfig.siteIndex
49
+ },
50
+ "items.properties.atomicOrbital": {
51
+ enum: this.orbitalList,
52
+ default: defaultHubbardConfig.atomicOrbital
53
+ },
54
+ "items.properties.atomicSpecies2": {
55
+ enum: this.uniqueElementsWithLabels,
56
+ default: this.secondSpecies
57
+ },
58
+ "items.properties.siteIndex2": {
59
+ default: this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2
60
+ },
61
+ "items.properties.atomicOrbital2": {
62
+ enum: this.orbitalList,
63
+ default: defaultHubbardConfig.atomicOrbital
64
+ },
65
+ "items.properties.hubbardVValue": {
66
+ default: defaultHubbardConfig.hubbardVValue
67
+ }
68
+ };
69
+ }
32
70
  get uiSchemaStyled() {
33
71
  return {
34
72
  "ui:options": {
@@ -48,57 +86,7 @@ class HubbardVContextProvider extends _HubbardUContextProvider.HubbardUContextPr
48
86
  };
49
87
  }
50
88
  get jsonSchema() {
51
- return {
52
- $schema: "http://json-schema.org/draft-07/schema#",
53
- title: "",
54
- description: "Hubbard V parameters for DFT+U+V calculation.",
55
- type: "array",
56
- items: {
57
- type: "object",
58
- properties: {
59
- atomicSpecies: {
60
- type: "string",
61
- title: "Species 1",
62
- enum: this.uniqueElementsWithLabels,
63
- default: this.firstSpecies
64
- },
65
- siteIndex: {
66
- type: "integer",
67
- title: "Site no 1",
68
- default: defaultHubbardConfig.siteIndex
69
- },
70
- atomicOrbital: {
71
- type: "string",
72
- title: "Orbital 1",
73
- enum: this.orbitalList,
74
- default: defaultHubbardConfig.atomicOrbital
75
- },
76
- atomicSpecies2: {
77
- type: "string",
78
- title: "Species 2",
79
- enum: this.uniqueElementsWithLabels,
80
- default: this.secondSpecies
81
- },
82
- siteIndex2: {
83
- type: "integer",
84
- title: "Site no 2",
85
- default: this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2
86
- },
87
- atomicOrbital2: {
88
- type: "string",
89
- title: "Orbital 2",
90
- enum: this.orbitalList,
91
- default: defaultHubbardConfig.atomicOrbital
92
- },
93
- hubbardVValue: {
94
- type: "number",
95
- title: "V (eV)",
96
- default: defaultHubbardConfig.hubbardVValue
97
- }
98
- }
99
- },
100
- minItems: 1
101
- };
89
+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
102
90
  }
103
91
  }
104
92
  exports.HubbardVContextProvider = HubbardVContextProvider;
@@ -4,19 +4,43 @@ Object.defineProperty(exports, "__esModule", {
4
4
  value: true
5
5
  });
6
6
  exports.IonDynamicsContextProvider = void 0;
7
- var _JSONSchemaFormDataProvider = _interopRequireDefault(require("@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider"));
7
+ var _ade = require("@mat3ra/ade");
8
+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
9
  function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
+ 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; }
11
+ function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
12
+ 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); }
9
13
  const defaultMDConfig = {
10
14
  numberOfSteps: 100,
11
15
  timeStep: 5.0,
12
16
  electronMass: 100.0,
13
17
  temperature: 300.0
14
18
  };
15
- class IonDynamicsContextProvider extends _JSONSchemaFormDataProvider.default {
19
+ class IonDynamicsContextProvider extends _ade.JSONSchemaFormDataProvider {
20
+ constructor(...args) {
21
+ super(...args);
22
+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/ion-dynamics-context-provider");
23
+ }
16
24
  // eslint-disable-next-line class-methods-use-this
17
25
  get defaultData() {
18
26
  return defaultMDConfig;
19
27
  }
28
+ get jsonSchemaPatchConfig() {
29
+ return {
30
+ numberOfSteps: {
31
+ default: this.defaultData.numberOfSteps
32
+ },
33
+ timeStep: {
34
+ default: this.defaultData.timeStep
35
+ },
36
+ electronMass: {
37
+ default: this.defaultData.electronMass
38
+ },
39
+ temperature: {
40
+ default: this.defaultData.temperature
41
+ }
42
+ };
43
+ }
20
44
 
21
45
  // eslint-disable-next-line class-methods-use-this
22
46
  get uiSchema() {
@@ -27,36 +51,8 @@ class IonDynamicsContextProvider extends _JSONSchemaFormDataProvider.default {
27
51
  temperature: {}
28
52
  };
29
53
  }
30
-
31
- // eslint-disable-next-line class-methods-use-this
32
54
  get jsonSchema() {
33
- return {
34
- $schema: "http://json-schema.org/draft-07/schema#",
35
- type: "object",
36
- description: "Important parameters for molecular dynamics calculation",
37
- properties: {
38
- numberOfSteps: {
39
- type: "integer",
40
- title: "numberOfSteps",
41
- default: defaultMDConfig.numberOfSteps
42
- },
43
- timeStep: {
44
- type: "number",
45
- title: "timeStep (Hartree a.u.)",
46
- default: defaultMDConfig.timeStep
47
- },
48
- electronMass: {
49
- type: "number",
50
- title: "Effective electron mass",
51
- default: defaultMDConfig.electronMass
52
- },
53
- temperature: {
54
- type: "number",
55
- title: "Ionic temperature (K)",
56
- default: defaultMDConfig.temperature
57
- }
58
- }
59
- };
55
+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
60
56
  }
61
57
  }
62
58
  exports.IonDynamicsContextProvider = IonDynamicsContextProvider;
@@ -4,12 +4,17 @@ Object.defineProperty(exports, "__esModule", {
4
4
  value: true
5
5
  });
6
6
  exports.MLSettingsContextProvider = void 0;
7
- var _ContextProvider = _interopRequireDefault(require("@mat3ra/ade/dist/js/context/ContextProvider"));
7
+ var _ade = require("@mat3ra/ade");
8
+ var _JSONSchemasInterface = _interopRequireDefault(require("@mat3ra/esse/dist/js/esse/JSONSchemasInterface"));
8
9
  var _ApplicationContextMixin = require("../mixins/ApplicationContextMixin");
9
10
  function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
10
- class MLSettingsContextProvider extends _ContextProvider.default {
11
+ 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; }
12
+ function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
13
+ 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); }
14
+ class MLSettingsContextProvider extends _ade.ContextProvider {
11
15
  constructor(config) {
12
16
  super(config);
17
+ _defineProperty(this, "jsonSchemaId", "context-providers-directory/ml-settings-context-provider");
13
18
  this.initApplicationContextMixin();
14
19
  }
15
20
 
@@ -28,25 +33,19 @@ class MLSettingsContextProvider extends _ContextProvider.default {
28
33
  problem_category: "regression"
29
34
  };
30
35
  }
31
- get jsonSchema() {
36
+ get jsonSchemaPatchConfig() {
32
37
  return {
33
- $schema: "http://json-schema.org/draft-07/schema#",
34
- title: " ",
35
- description: "Settings important to machine learning runs.",
36
- type: "object",
37
- properties: {
38
- target_column_name: {
39
- type: "string",
40
- default: this.defaultData.target_column_name
41
- },
42
- problem_category: {
43
- type: "string",
44
- default: this.defaultData.problem_category,
45
- enum: ["regression", "classification", "clustering"]
46
- }
38
+ target_column_name: {
39
+ default: this.defaultData.target_column_name
40
+ },
41
+ problem_category: {
42
+ default: this.defaultData.problem_category
47
43
  }
48
44
  };
49
45
  }
46
+ get jsonSchema() {
47
+ return _JSONSchemasInterface.default.getPatchedSchemaById(this.jsonSchemaId, this.jsonSchemaPatchConfig);
48
+ }
50
49
  }
51
50
  exports.MLSettingsContextProvider = MLSettingsContextProvider;
52
51
  (0, _ApplicationContextMixin.applicationContextMixin)(MLSettingsContextProvider.prototype);