@mat3ra/wode 2025.11.13-0 → 2025.11.26-0

package/src/js/context/providers/HubbardUContextProvider.js

@@ -1,4 +1,5 @@
-import JSONSchemaFormDataProvider from "@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider";
+import { JSONSchemaFormDataProvider } from "@mat3ra/ade";
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
 
 import { materialContextMixin } from "../mixins/MaterialContextMixin";
 
@@ -9,6 +10,8 @@ const defaultHubbardConfig = {
 };
 
 export class HubbardUContextProvider extends JSONSchemaFormDataProvider {
+    jsonSchemaId = "context-providers-directory/hubbard-u-context-provider";
+
     constructor(config) {
         super(config);
 
@@ -50,6 +53,22 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider {
         ];
     }
 
+    get jsonSchemaPatchConfig() {
+        return {
+            "items.properties.atomicSpecies": {
+                enum: this.uniqueElementsWithLabels,
+                default: this.firstElement,
+            },
+            "items.properties.atomicOrbital": {
+                enum: this.orbitalList,
+                default: defaultHubbardConfig.atomicOrbital,
+            },
+            "items.properties.hubbardUValue": {
+                default: defaultHubbardConfig.hubbardUValue,
+            },
+        };
+    }
+
     get uiSchemaStyled() {
         return {
             "ui:options": {
@@ -66,34 +85,10 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider {
     }
 
     get jsonSchema() {
-        return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            title: "",
-            description: "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
-            type: "array",
-            items: {
-                type: "object",
-                properties: {
-                    atomicSpecies: {
-                        type: "string",
-                        title: "Atomic species",
-                        enum: this.uniqueElementsWithLabels,
-                        default: this.firstElement,
-                    },
-                    atomicOrbital: {
-                        type: "string",
-                        title: "Atomic orbital",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
-                    },
-                    hubbardUValue: {
-                        type: "number",
-                        title: "Hubbard U (eV)",
-                        default: defaultHubbardConfig.hubbardUValue,
-                    },
-                },
-            },
-        };
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
     }
 }
 

package/src/js/context/providers/HubbardVContextProvider.js

@@ -1,3 +1,5 @@
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
+
 import { HubbardUContextProvider } from "./HubbardUContextProvider";
 
 const defaultHubbardConfig = {
@@ -11,6 +13,8 @@ const defaultHubbardConfig = {
 };
 
 export class HubbardVContextProvider extends HubbardUContextProvider {
+    jsonSchemaId = "context-providers-directory/hubbard-v-context-provider";
+
     get defaultData() {
         return [
             {
@@ -33,6 +37,37 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
             : this.firstSpecies;
     }
 
+    get jsonSchemaPatchConfig() {
+        return {
+            "items.properties.atomicSpecies": {
+                enum: this.uniqueElementsWithLabels,
+                default: this.firstSpecies,
+            },
+            "items.properties.siteIndex": {
+                default: defaultHubbardConfig.siteIndex,
+            },
+            "items.properties.atomicOrbital": {
+                enum: this.orbitalList,
+                default: defaultHubbardConfig.atomicOrbital,
+            },
+            "items.properties.atomicSpecies2": {
+                enum: this.uniqueElementsWithLabels,
+                default: this.secondSpecies,
+            },
+            "items.properties.siteIndex2": {
+                default:
+                    this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2,
+            },
+            "items.properties.atomicOrbital2": {
+                enum: this.orbitalList,
+                default: defaultHubbardConfig.atomicOrbital,
+            },
+            "items.properties.hubbardVValue": {
+                default: defaultHubbardConfig.hubbardVValue,
+            },
+        };
+    }
+
     get uiSchemaStyled() {
         return {
             "ui:options": {
@@ -53,59 +88,9 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
     }
 
     get jsonSchema() {
-        return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            title: "",
-            description: "Hubbard V parameters for DFT+U+V calculation.",
-            type: "array",
-            items: {
-                type: "object",
-                properties: {
-                    atomicSpecies: {
-                        type: "string",
-                        title: "Species 1",
-                        enum: this.uniqueElementsWithLabels,
-                        default: this.firstSpecies,
-                    },
-                    siteIndex: {
-                        type: "integer",
-                        title: "Site no 1",
-                        default: defaultHubbardConfig.siteIndex,
-                    },
-                    atomicOrbital: {
-                        type: "string",
-                        title: "Orbital 1",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
-                    },
-                    atomicSpecies2: {
-                        type: "string",
-                        title: "Species 2",
-                        enum: this.uniqueElementsWithLabels,
-                        default: this.secondSpecies,
-                    },
-                    siteIndex2: {
-                        type: "integer",
-                        title: "Site no 2",
-                        default:
-                            this.uniqueElementsWithLabels?.length > 1
-                                ? 2
-                                : defaultHubbardConfig.siteIndex2,
-                    },
-                    atomicOrbital2: {
-                        type: "string",
-                        title: "Orbital 2",
-                        enum: this.orbitalList,
-                        default: defaultHubbardConfig.atomicOrbital,
-                    },
-                    hubbardVValue: {
-                        type: "number",
-                        title: "V (eV)",
-                        default: defaultHubbardConfig.hubbardVValue,
-                    },
-                },
-            },
-            minItems: 1,
-        };
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
     }
 }

package/src/js/context/providers/IonDynamicsContextProvider.js

@@ -1,4 +1,5 @@
-import JSONSchemaFormDataProvider from "@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider";
+import { JSONSchemaFormDataProvider } from "@mat3ra/ade";
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
 
 const defaultMDConfig = {
     numberOfSteps: 100,
@@ -8,11 +9,22 @@ const defaultMDConfig = {
 };
 
 export class IonDynamicsContextProvider extends JSONSchemaFormDataProvider {
+    jsonSchemaId = "context-providers-directory/ion-dynamics-context-provider";
+
     // eslint-disable-next-line class-methods-use-this
     get defaultData() {
         return defaultMDConfig;
     }
 
+    get jsonSchemaPatchConfig() {
+        return {
+            numberOfSteps: { default: this.defaultData.numberOfSteps },
+            timeStep: { default: this.defaultData.timeStep },
+            electronMass: { default: this.defaultData.electronMass },
+            temperature: { default: this.defaultData.temperature },
+        };
+    }
+
     // eslint-disable-next-line class-methods-use-this
     get uiSchema() {
         return {
@@ -23,34 +35,10 @@ export class IonDynamicsContextProvider extends JSONSchemaFormDataProvider {
         };
     }
 
-    // eslint-disable-next-line class-methods-use-this
     get jsonSchema() {
-        return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            type: "object",
-            description: "Important parameters for molecular dynamics calculation",
-            properties: {
-                numberOfSteps: {
-                    type: "integer",
-                    title: "numberOfSteps",
-                    default: defaultMDConfig.numberOfSteps,
-                },
-                timeStep: {
-                    type: "number",
-                    title: "timeStep (Hartree a.u.)",
-                    default: defaultMDConfig.timeStep,
-                },
-                electronMass: {
-                    type: "number",
-                    title: "Effective electron mass",
-                    default: defaultMDConfig.electronMass,
-                },
-                temperature: {
-                    type: "number",
-                    title: "Ionic temperature (K)",
-                    default: defaultMDConfig.temperature,
-                },
-            },
-        };
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
     }
 }

package/src/js/context/providers/MLSettingsContextProvider.js

@@ -1,8 +1,11 @@
-import ContextProvider from "@mat3ra/ade/dist/js/context/ContextProvider";
+import { ContextProvider } from "@mat3ra/ade";
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
 
 import { applicationContextMixin } from "../mixins/ApplicationContextMixin";
 
 export class MLSettingsContextProvider extends ContextProvider {
+    jsonSchemaId = "context-providers-directory/ml-settings-context-provider";
+
     constructor(config) {
         super(config);
         this.initApplicationContextMixin();
@@ -24,25 +27,19 @@ export class MLSettingsContextProvider extends ContextProvider {
         };
     }
 
-    get jsonSchema() {
+    get jsonSchemaPatchConfig() {
         return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            title: " ",
-            description: "Settings important to machine learning runs.",
-            type: "object",
-            properties: {
-                target_column_name: {
-                    type: "string",
-                    default: this.defaultData.target_column_name,
-                },
-                problem_category: {
-                    type: "string",
-                    default: this.defaultData.problem_category,
-                    enum: ["regression", "classification", "clustering"],
-                },
-            },
+            target_column_name: { default: this.defaultData.target_column_name },
+            problem_category: { default: this.defaultData.problem_category },
         };
     }
+
+    get jsonSchema() {
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
+    }
 }
 
 applicationContextMixin(MLSettingsContextProvider.prototype);

package/src/js/context/providers/MLTrainTestSplitContextProvider.js

@@ -1,8 +1,11 @@
-import ContextProvider from "@mat3ra/ade/dist/js/context/ContextProvider";
+import { ContextProvider } from "@mat3ra/ade";
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
 
 import { applicationContextMixin } from "../mixins/ApplicationContextMixin";
 
 export class MLTrainTestSplitContextProvider extends ContextProvider {
+    jsonSchemaId = "context-providers-directory/ml-train-test-split-context-provider";
+
     constructor(config) {
         super(config);
         this.initApplicationContextMixin();
@@ -23,23 +26,18 @@ export class MLTrainTestSplitContextProvider extends ContextProvider {
         };
     }
 
-    get jsonSchema() {
+    get jsonSchemaPatchConfig() {
         return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            title: " ",
-            description:
-                "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
-            type: "object",
-            properties: {
-                fraction_held_as_test_set: {
-                    type: "number",
-                    default: this.defaultData.fraction_held_as_test_set,
-                    minimum: 0,
-                    maximum: 1,
-                },
-            },
+            fraction_held_as_test_set: { default: this.defaultData.fraction_held_as_test_set },
         };
     }
+
+    get jsonSchema() {
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
+    }
 }
 
 applicationContextMixin(MLTrainTestSplitContextProvider.prototype);

package/src/js/context/providers/NEBFormDataProvider.js

@@ -1,6 +1,9 @@
-import JSONSchemaFormDataProvider from "@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider";
+import { JSONSchemaFormDataProvider } from "@mat3ra/ade";
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
 
 export class NEBFormDataProvider extends JSONSchemaFormDataProvider {
+    jsonSchemaId = "context-providers-directory/neb-data-provider";
+
     // eslint-disable-next-line class-methods-use-this
     get defaultData() {
         return {
@@ -8,6 +11,12 @@ export class NEBFormDataProvider extends JSONSchemaFormDataProvider {
         };
     }
 
+    get jsonSchemaPatchConfig() {
+        return {
+            nImages: { default: this.defaultData.nImages },
+        };
+    }
+
     // eslint-disable-next-line class-methods-use-this
     get uiSchema() {
         return {
@@ -16,17 +25,9 @@ export class NEBFormDataProvider extends JSONSchemaFormDataProvider {
     }
 
     get jsonSchema() {
-        return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            title: " ",
-            description: "Number of intermediate NEB images.",
-            type: "object",
-            properties: {
-                nImages: {
-                    type: "number",
-                    default: this.defaultData.nImages,
-                },
-            },
-        };
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
     }
 }

package/src/js/context/providers/NonCollinearMagnetizationContextProvider.js

@@ -1,9 +1,12 @@
-import JSONSchemaFormDataProvider from "@mat3ra/ade/dist/js/context/JSONSchemaFormDataProvider";
+import { JSONSchemaFormDataProvider } from "@mat3ra/ade";
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
 import lodash from "lodash";
 
 import { materialContextMixin } from "../mixins/MaterialContextMixin";
 
 export class NonCollinearMagnetizationContextProvider extends JSONSchemaFormDataProvider {
+    jsonSchemaId = "context-providers-directory/non-collinear-magnetization-context-provider";
+
     constructor(config) {
         super(config);
         this.initMaterialContextMixin();
@@ -133,137 +136,44 @@ export class NonCollinearMagnetizationContextProvider extends JSONSchemaFormData
         };
     }
 
-    get jsonSchema() {
+    get jsonSchemaPatchConfig() {
         return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            title: "",
-            description:
-                "Set initial parameters for non-collinear spin magnetic (SOC) calculation.",
-            type: "object",
-            properties: {
-                isStartingMagnetization: {
-                    type: "boolean",
-                    title: "Set starting magnetization",
-                    default: true,
-                },
-                startingMagnetization: {
-                    type: "array",
-                    minItems: this.uniqueElementsWithLabels.length,
-                    maxItems: this.uniqueElementsWithLabels.length,
-                    items: {
-                        type: "object",
-                        properties: {
-                            atomicSpecies: {
-                                type: "string",
-                                title: "Atomic species",
-                            },
-                            value: {
-                                type: "number",
-                                title: "Starting magnetization",
-                                default: 0.0,
-                                minimum: -1.0,
-                                maximum: 1.0,
-                            },
-                        },
-                    },
-                },
-                isExistingChargeDensity: {
-                    type: "boolean",
-                    title: "Start calculation from existing charge density",
-                    default: false,
-                },
-                lforcet: {
-                    title: "Set lforcet to",
-                    type: "boolean",
-                    oneOf: [
-                        { const: true, title: "True" },
-                        { const: false, title: "False" },
-                    ],
-                },
-                isArbitrarySpinDirection: {
-                    type: "boolean",
-                    title: "Set spin directions",
-                    default: false,
-                },
-                spinAngles: {
-                    type: "array",
-                    minItems: this.uniqueElementsWithLabels.length,
-                    maxItems: this.uniqueElementsWithLabels.length,
-                    items: {
-                        type: "object",
-                        properties: {
-                            atomicSpecies: {
-                                type: "string",
-                                title: "Atomic species",
-                            },
-                            angle1: {
-                                type: "number",
-                                title: "Angle1 (deg)",
-                                default: 0.0,
-                            },
-                            angle2: {
-                                type: "number",
-                                title: "Angle2 (deg)",
-                                default: 0.0,
-                            },
-                        },
-                    },
-                },
-                isConstrainedMagnetization: {
-                    type: "boolean",
-                    title: "Set constrained magnetization",
-                    default: false,
-                },
-                constrainedMagnetization: {
-                    type: "object",
-                    properties: {
-                        constrainType: {
-                            type: "string",
-                            title: "Constrain type",
-                            enum: [
-                                "none",
-                                "total",
-                                "atomic",
-                                "total direction",
-                                "atomic direction",
-                            ],
-                            default: "atomic direction",
-                        },
-                        lambda: {
-                            type: "number",
-                            title: "lambda",
-                            default: 0.0,
-                        },
-                    },
-                },
-                isFixedMagnetization: {
-                    type: "boolean",
-                    title: "Set Fixed magnetization (only applicable to constrained magnetization of 'total' type)",
-                    default: true,
-                },
-                fixedMagnetization: {
-                    type: "object",
-                    properties: {
-                        x: {
-                            type: "number",
-                            title: "X-component",
-                            default: 0.0,
-                        },
-                        y: {
-                            type: "number",
-                            title: "Y-component",
-                            default: 0.0,
-                        },
-                        z: {
-                            type: "number",
-                            title: "Z-component",
-                            default: 0.0,
-                        },
-                    },
-                },
+            isExistingChargeDensity: { default: false },
+            isStartingMagnetization: { default: true },
+            isArbitrarySpinAngle: { default: false },
+            isConstrainedMagnetization: { default: false },
+            isFixedMagnetization: { default: true },
+            startingMagnetization: {
+                minItems: this.uniqueElementsWithLabels.length,
+                maxItems: this.uniqueElementsWithLabels.length,
+            },
+            "startingMagnetization.items.properties.value": {
+                default: 0.0,
+                minimum: -1.0,
+                maximum: 1.0,
+            },
+            spinAngles: {
+                minItems: this.uniqueElementsWithLabels.length,
+                maxItems: this.uniqueElementsWithLabels.length,
+            },
+            "spinAngles.items.properties.angle1": { default: 0.0 },
+            "spinAngles.items.properties.angle2": { default: 0.0 },
+            "constrainedMagnetization.properties.constrainType": {
+                default: "atomic direction",
             },
+            "constrainedMagnetization.properties.lambda": { default: 0.0 },
+            "fixedMagnetization.properties.x": { default: 0.0 },
+            "fixedMagnetization.properties.y": { default: 0.0 },
+            "fixedMagnetization.properties.z": { default: 0.0 },
         };
     }
+
+    get jsonSchema() {
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
+    }
 }
 
 materialContextMixin(NonCollinearMagnetizationContextProvider.prototype);

package/src/js/context/providers/PlanewaveCutoffsContextProvider.js

@@ -1,4 +1,5 @@
-import ContextProvider from "@mat3ra/ade/dist/js/context/ContextProvider";
+import { ContextProvider } from "@mat3ra/ade";
+import JSONSchemasInterface from "@mat3ra/esse/dist/js/esse/JSONSchemasInterface";
 
 import { applicationContextMixin } from "../mixins/ApplicationContextMixin";
 
@@ -12,6 +13,8 @@ const cutoffConfig = {
 };
 
 export class PlanewaveCutoffsContextProvider extends ContextProvider {
+    jsonSchemaId = "context-providers-directory/planewave-cutoffs-context-provider";
+
     constructor(config) {
         super(config);
         this.initApplicationContextMixin();
@@ -32,6 +35,13 @@ export class PlanewaveCutoffsContextProvider extends ContextProvider {
         };
     }
 
+    get jsonSchemaPatchConfig() {
+        return {
+            wavefunction: { default: this.defaultData.wavefunction },
+            density: { default: this.defaultData.density },
+        };
+    }
+
     get _cutoffConfigPerApplication() {
         return cutoffConfig[this.application.name];
     }
@@ -45,23 +55,10 @@ export class PlanewaveCutoffsContextProvider extends ContextProvider {
     }
 
     get jsonSchema() {
-        return {
-            $schema: "http://json-schema.org/draft-07/schema#",
-            title: " ",
-            description:
-                "Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.",
-            type: "object",
-            properties: {
-                wavefunction: {
-                    type: "number",
-                    default: this.defaultECUTWFC,
-                },
-                density: {
-                    type: "number",
-                    default: this.defaultECUTRHO,
-                },
-            },
-        };
+        return JSONSchemasInterface.getPatchedSchemaById(
+            this.jsonSchemaId,
+            this.jsonSchemaPatchConfig,
+        );
     }
 }