@mat3ra/esse 2025.11.7-0 → 2025.11.25-0

package/dist/js/types.d.ts

@@ -2833,6 +2833,104 @@ export interface PymatgenSlabGeneratorParametersSchema {
      */
     symmetrize?: boolean;
 }
+/** Schema dist/js/schema/context_provider.json */
+export interface ContextProviderSchema {
+    name: Name;
+    /**
+     * domain of the context provider
+     */
+    domain?: string;
+    /**
+     * entity name associated with the context provider
+     */
+    entityName?: string;
+    /**
+     * data object for the context provider
+     */
+    data?: {};
+    /**
+     * additional data object for the context provider
+     */
+    extraData?: {};
+    /**
+     * flag indicating if the context provider has been edited
+     */
+    isEdited?: boolean;
+    /**
+     * context object for the context provider
+     */
+    context?: {};
+    [k: string]: unknown;
+}
+export declare enum Name {
+    PlanewaveCutoffDataManager = "PlanewaveCutoffDataManager",
+    KGridFormDataManager = "KGridFormDataManager",
+    QGridFormDataManager = "QGridFormDataManager",
+    IGridFormDataManager = "IGridFormDataManager",
+    QPathFormDataManager = "QPathFormDataManager",
+    IPathFormDataManager = "IPathFormDataManager",
+    KPathFormDataManager = "KPathFormDataManager",
+    ExplicitKPathFormDataManager = "ExplicitKPathFormDataManager",
+    ExplicitKPath2PIBAFormDataManager = "ExplicitKPath2PIBAFormDataManager",
+    HubbardJContextManager = "HubbardJContextManager",
+    HubbardUContextManager = "HubbardUContextManager",
+    HubbardVContextManager = "HubbardVContextManager",
+    HubbardContextManagerLegacy = "HubbardContextManagerLegacy",
+    NEBFormDataManager = "NEBFormDataManager",
+    BoundaryConditionsFormDataManager = "BoundaryConditionsFormDataManager",
+    MLSettingsDataManager = "MLSettingsDataManager",
+    MLTrainTestSplitDataManager = "MLTrainTestSplitDataManager",
+    IonDynamicsContextProvider = "IonDynamicsContextProvider",
+    CollinearMagnetizationDataManager = "CollinearMagnetizationDataManager",
+    NonCollinearMagnetizationDataManager = "NonCollinearMagnetizationDataManager",
+    QEPWXInputDataManager = "QEPWXInputDataManager",
+    QENEBInputDataManager = "QENEBInputDataManager",
+    VASPInputDataManager = "VASPInputDataManager",
+    VASPNEBInputDataManager = "VASPNEBInputDataManager",
+    NWChemInputDataManager = "NWChemInputDataManager"
+}
+/** Schema dist/js/schema/context_providers_directory/boundary_conditions_provider.json */
+export interface BoundaryConditionsProviderSchema {
+    type?: string;
+    offset?: number;
+    electricField?: number;
+    targetFermiEnergy?: number;
+}
+/** Schema dist/js/schema/context_providers_directory/enum.json */
+export interface ContextProvidersDirectoryEnum {
+    [k: string]: unknown;
+}
+/**
+ * This interface was referenced by `ContextProvidersDirectoryEnum`'s JSON-Schema
+ * via the `definition` "ContextProviderNameEnum".
+ */
+export declare enum ContextProviderNameEnum {
+    PlanewaveCutoffDataManager = "PlanewaveCutoffDataManager",
+    KGridFormDataManager = "KGridFormDataManager",
+    QGridFormDataManager = "QGridFormDataManager",
+    IGridFormDataManager = "IGridFormDataManager",
+    QPathFormDataManager = "QPathFormDataManager",
+    IPathFormDataManager = "IPathFormDataManager",
+    KPathFormDataManager = "KPathFormDataManager",
+    ExplicitKPathFormDataManager = "ExplicitKPathFormDataManager",
+    ExplicitKPath2PIBAFormDataManager = "ExplicitKPath2PIBAFormDataManager",
+    HubbardJContextManager = "HubbardJContextManager",
+    HubbardUContextManager = "HubbardUContextManager",
+    HubbardVContextManager = "HubbardVContextManager",
+    HubbardContextManagerLegacy = "HubbardContextManagerLegacy",
+    NEBFormDataManager = "NEBFormDataManager",
+    BoundaryConditionsFormDataManager = "BoundaryConditionsFormDataManager",
+    MLSettingsDataManager = "MLSettingsDataManager",
+    MLTrainTestSplitDataManager = "MLTrainTestSplitDataManager",
+    IonDynamicsContextProvider = "IonDynamicsContextProvider",
+    CollinearMagnetizationDataManager = "CollinearMagnetizationDataManager",
+    NonCollinearMagnetizationDataManager = "NonCollinearMagnetizationDataManager",
+    QEPWXInputDataManager = "QEPWXInputDataManager",
+    QENEBInputDataManager = "QENEBInputDataManager",
+    VASPInputDataManager = "VASPInputDataManager",
+    VASPNEBInputDataManager = "VASPNEBInputDataManager",
+    NWChemInputDataManager = "NWChemInputDataManager"
+}
 /** Schema dist/js/schema/core/abstract/2d_data.json */
 export interface DimensionDataSchema {
     /**

package/dist/js/types.js

@@ -1,7 +1,67 @@
 "use strict";
 /** Schema dist/js/schema/apse/db/materials_project/2025.9.25/summary.json */
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.Action = exports.Type = void 0;
+exports.Action = exports.Type = exports.ContextProviderNameEnum = exports.Name = void 0;
+var Name;
+(function (Name) {
+    Name["PlanewaveCutoffDataManager"] = "PlanewaveCutoffDataManager";
+    Name["KGridFormDataManager"] = "KGridFormDataManager";
+    Name["QGridFormDataManager"] = "QGridFormDataManager";
+    Name["IGridFormDataManager"] = "IGridFormDataManager";
+    Name["QPathFormDataManager"] = "QPathFormDataManager";
+    Name["IPathFormDataManager"] = "IPathFormDataManager";
+    Name["KPathFormDataManager"] = "KPathFormDataManager";
+    Name["ExplicitKPathFormDataManager"] = "ExplicitKPathFormDataManager";
+    Name["ExplicitKPath2PIBAFormDataManager"] = "ExplicitKPath2PIBAFormDataManager";
+    Name["HubbardJContextManager"] = "HubbardJContextManager";
+    Name["HubbardUContextManager"] = "HubbardUContextManager";
+    Name["HubbardVContextManager"] = "HubbardVContextManager";
+    Name["HubbardContextManagerLegacy"] = "HubbardContextManagerLegacy";
+    Name["NEBFormDataManager"] = "NEBFormDataManager";
+    Name["BoundaryConditionsFormDataManager"] = "BoundaryConditionsFormDataManager";
+    Name["MLSettingsDataManager"] = "MLSettingsDataManager";
+    Name["MLTrainTestSplitDataManager"] = "MLTrainTestSplitDataManager";
+    Name["IonDynamicsContextProvider"] = "IonDynamicsContextProvider";
+    Name["CollinearMagnetizationDataManager"] = "CollinearMagnetizationDataManager";
+    Name["NonCollinearMagnetizationDataManager"] = "NonCollinearMagnetizationDataManager";
+    Name["QEPWXInputDataManager"] = "QEPWXInputDataManager";
+    Name["QENEBInputDataManager"] = "QENEBInputDataManager";
+    Name["VASPInputDataManager"] = "VASPInputDataManager";
+    Name["VASPNEBInputDataManager"] = "VASPNEBInputDataManager";
+    Name["NWChemInputDataManager"] = "NWChemInputDataManager";
+})(Name = exports.Name || (exports.Name = {}));
+/**
+ * This interface was referenced by `ContextProvidersDirectoryEnum`'s JSON-Schema
+ * via the `definition` "ContextProviderNameEnum".
+ */
+var ContextProviderNameEnum;
+(function (ContextProviderNameEnum) {
+    ContextProviderNameEnum["PlanewaveCutoffDataManager"] = "PlanewaveCutoffDataManager";
+    ContextProviderNameEnum["KGridFormDataManager"] = "KGridFormDataManager";
+    ContextProviderNameEnum["QGridFormDataManager"] = "QGridFormDataManager";
+    ContextProviderNameEnum["IGridFormDataManager"] = "IGridFormDataManager";
+    ContextProviderNameEnum["QPathFormDataManager"] = "QPathFormDataManager";
+    ContextProviderNameEnum["IPathFormDataManager"] = "IPathFormDataManager";
+    ContextProviderNameEnum["KPathFormDataManager"] = "KPathFormDataManager";
+    ContextProviderNameEnum["ExplicitKPathFormDataManager"] = "ExplicitKPathFormDataManager";
+    ContextProviderNameEnum["ExplicitKPath2PIBAFormDataManager"] = "ExplicitKPath2PIBAFormDataManager";
+    ContextProviderNameEnum["HubbardJContextManager"] = "HubbardJContextManager";
+    ContextProviderNameEnum["HubbardUContextManager"] = "HubbardUContextManager";
+    ContextProviderNameEnum["HubbardVContextManager"] = "HubbardVContextManager";
+    ContextProviderNameEnum["HubbardContextManagerLegacy"] = "HubbardContextManagerLegacy";
+    ContextProviderNameEnum["NEBFormDataManager"] = "NEBFormDataManager";
+    ContextProviderNameEnum["BoundaryConditionsFormDataManager"] = "BoundaryConditionsFormDataManager";
+    ContextProviderNameEnum["MLSettingsDataManager"] = "MLSettingsDataManager";
+    ContextProviderNameEnum["MLTrainTestSplitDataManager"] = "MLTrainTestSplitDataManager";
+    ContextProviderNameEnum["IonDynamicsContextProvider"] = "IonDynamicsContextProvider";
+    ContextProviderNameEnum["CollinearMagnetizationDataManager"] = "CollinearMagnetizationDataManager";
+    ContextProviderNameEnum["NonCollinearMagnetizationDataManager"] = "NonCollinearMagnetizationDataManager";
+    ContextProviderNameEnum["QEPWXInputDataManager"] = "QEPWXInputDataManager";
+    ContextProviderNameEnum["QENEBInputDataManager"] = "QENEBInputDataManager";
+    ContextProviderNameEnum["VASPInputDataManager"] = "VASPInputDataManager";
+    ContextProviderNameEnum["VASPNEBInputDataManager"] = "VASPNEBInputDataManager";
+    ContextProviderNameEnum["NWChemInputDataManager"] = "NWChemInputDataManager";
+})(ContextProviderNameEnum = exports.ContextProviderNameEnum || (exports.ContextProviderNameEnum = {}));
 /**
  * The type of the message to distinguish the direction of the message.
  */

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2025.11.7-0",
+    "version": "2025.11.25-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -58,6 +58,7 @@
     },
     "license": "Apache-2.0",
     "dependencies": {
+        "@mat3ra/utils": "^2025.11.20-0",
         "@babel/cli": "^7.27.0",
         "@babel/core": "^7.26.10",
         "@babel/eslint-parser": "^7.27.0",

package/schema/context_provider.json

@@ -0,0 +1,39 @@
+{
+    "$id": "context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "context provider schema",
+    "type": "object",
+    "properties": {
+        "name": {
+            "$ref": "context_providers_directory/enum.json#/definitions/ContextProviderNameEnum"
+        },
+        "domain": {
+            "description": "domain of the context provider",
+            "type": "string"
+        },
+        "entityName": {
+            "description": "entity name associated with the context provider",
+            "type": "string"
+        },
+        "data": {
+            "description": "data object for the context provider",
+            "type": "object"
+        },
+        "extraData": {
+            "description": "additional data object for the context provider",
+            "type": "object"
+        },
+        "isEdited": {
+            "description": "flag indicating if the context provider has been edited",
+            "type": "boolean"
+        },
+        "context": {
+            "description": "context object for the context provider",
+            "type": "object"
+        }
+    },
+    "additionalProperties": true,
+    "required": [
+        "name"
+    ]
+}

package/schema/context_providers_directory/boundary_conditions_provider.json

@@ -0,0 +1,24 @@
+{
+    "$id": "context-providers-directory/boundary-conditions-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Boundary Conditions Provider Schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "type": "string",
+            "title": "Type"
+        },
+        "offset": {
+            "type": "number",
+            "title": "Offset (A)"
+        },
+        "electricField": {
+            "type": "number",
+            "title": "Electric Field (eV/A)"
+        },
+        "targetFermiEnergy": {
+            "type": "number",
+            "title": "Target Fermi Energy (eV)"
+        }
+    }
+}

package/schema/context_providers_directory/enum.json

@@ -0,0 +1,62 @@
+{
+    "$id": "context-providers-directory/enum",
+    "definitions": {
+        "ContextProviderNameEnum": {
+            "type": "string",
+            "enum": [
+                "PlanewaveCutoffDataManager",
+                "KGridFormDataManager",
+                "QGridFormDataManager",
+                "IGridFormDataManager",
+                "QPathFormDataManager",
+                "IPathFormDataManager",
+                "KPathFormDataManager",
+                "ExplicitKPathFormDataManager",
+                "ExplicitKPath2PIBAFormDataManager",
+                "HubbardJContextManager",
+                "HubbardUContextManager",
+                "HubbardVContextManager",
+                "HubbardContextManagerLegacy",
+                "NEBFormDataManager",
+                "BoundaryConditionsFormDataManager",
+                "MLSettingsDataManager",
+                "MLTrainTestSplitDataManager",
+                "IonDynamicsContextProvider",
+                "CollinearMagnetizationDataManager",
+                "NonCollinearMagnetizationDataManager",
+                "QEPWXInputDataManager",
+                "QENEBInputDataManager",
+                "VASPInputDataManager",
+                "VASPNEBInputDataManager",
+                "NWChemInputDataManager"
+            ],
+            "tsEnumNames": [
+                "PlanewaveCutoffDataManager",
+                "KGridFormDataManager",
+                "QGridFormDataManager",
+                "IGridFormDataManager",
+                "QPathFormDataManager",
+                "IPathFormDataManager",
+                "KPathFormDataManager",
+                "ExplicitKPathFormDataManager",
+                "ExplicitKPath2PIBAFormDataManager",
+                "HubbardJContextManager",
+                "HubbardUContextManager",
+                "HubbardVContextManager",
+                "HubbardContextManagerLegacy",
+                "NEBFormDataManager",
+                "BoundaryConditionsFormDataManager",
+                "MLSettingsDataManager",
+                "MLTrainTestSplitDataManager",
+                "IonDynamicsContextProvider",
+                "CollinearMagnetizationDataManager",
+                "NonCollinearMagnetizationDataManager",
+                "QEPWXInputDataManager",
+                "QENEBInputDataManager",
+                "VASPInputDataManager",
+                "VASPNEBInputDataManager",
+                "NWChemInputDataManager"
+            ]
+        }
+    }
+}

package/schema/methods_directory/legacy/localorbital.json

@@ -10,14 +10,10 @@
     ],
     "properties": {
         "type": {
-            "enum": [
-                "localorbital"
-            ]
+            "const": "localorbital"
         },
         "subtype": {
-            "enum": [
-                "pople"
-            ]
+            "const": "pople"
         }
     }
 }

package/schema/methods_directory/legacy/pseudopotential.json

@@ -10,9 +10,7 @@
     ],
     "properties": {
         "type": {
-            "enum": [
-                "pseudopotential"
-            ]
+            "const": "pseudopotential"
         },
         "subtype": {
             "enum": [
@@ -20,7 +18,8 @@
                 "nc",
                 "us",
                 "any"
-            ]
+            ],
+            "default": "us"
         }
     }
 }

package/schema/methods_directory/legacy/unknown.json

@@ -10,14 +10,10 @@
     ],
     "properties": {
         "type": {
-            "enum": [
-                "unknown"
-            ]
+            "const": "unknown"
         },
         "subtype": {
-            "enum": [
-                "unknown"
-            ]
+            "const": "unknown"
         }
     }
 }

package/schema/models_directory/legacy/dft.json

@@ -23,18 +23,14 @@
     ],
     "properties": {
         "type": {
-            "enum": [
-                "dft"
-            ]
+            "const": "dft"
         }
     },
     "definitions": {
         "lda": {
             "properties": {
                 "subtype": {
-                    "enum": [
-                        "lda"
-                    ]
+                    "const": "lda"
                 },
                 "functional": {
                     "enum": [
@@ -49,9 +45,7 @@
         "gga": {
             "properties": {
                 "subtype": {
-                    "enum": [
-                        "gga"
-                    ]
+                    "const": "gga"
                 },
                 "functional": {
                     "enum": [
@@ -66,9 +60,7 @@
         "hybrid": {
             "properties": {
                 "subtype": {
-                    "enum": [
-                        "hybrid"
-                    ]
+                    "const": "hybrid"
                 },
                 "functional": {
                     "enum": [

package/src/js/esse/JSONSchemasInterface.ts

@@ -1,4 +1,4 @@
-import { JSONSchema } from "./utils";
+import { applyPatchTree, JSONSchema } from "./utils";
 
 export type JSONSchemasInterfaceQuery = { [key in keyof JSONSchema]: { $regex: string } };
 
@@ -53,4 +53,36 @@ export default class JSONSchemasInterface {
             });
         });
     }
+
+    /**
+     * Get a patched copy of a schema without modifying the cached version
+     * @param schemaId - The ID of the schema to patch
+     * @param propertyPatches - Object with property names as keys and patch objects as values
+     * @returns A new schema with patched properties
+     *
+     * @example
+     * JSONSchemasInterface.getPatchedSchema("boundary-conditions-provider", {
+     *   type: { default: "pbc" },
+     *   offset: { default: 0 }
+     * });
+     */
+    static getPatchedSchemaById(
+        schemaId: string,
+        patchConfig: Record<string, unknown>,
+    ): JSONSchema | undefined {
+        const baseSchema = this.getSchemaById(schemaId);
+        if (!baseSchema) {
+            return undefined;
+        }
+
+        const patchedSchema = JSON.parse(JSON.stringify(baseSchema));
+
+        applyPatchTree(
+            patchedSchema as Record<string, unknown>,
+            patchConfig as Record<string, unknown>,
+            [],
+        );
+
+        return patchedSchema;
+    }
 }

package/src/js/esse/utils.ts

@@ -77,3 +77,61 @@ export function parseIncludeReferenceStatementsByDir(dirPath: string, wrapInData
 
     return wrapInDataAndPath ? schemasWithPath : schemas;
 }
+
+function isPlainObject(value: unknown): value is Record<string, unknown> {
+    return value !== null && typeof value === "object" && !Array.isArray(value);
+}
+
+export function applyPatchWithDotNotation(
+    target: Record<string, unknown>,
+    path: string,
+    patchValue: unknown,
+): void {
+    const keys = path.split(".");
+    let current: any = target;
+
+    // Navigate to parent of final key
+    for (let index = 0; index < keys.length - 1; index += 1) {
+        const key = keys[index];
+        if (!isPlainObject(current[key])) {
+            // Path does not exist or is not an object → skip patch
+            return;
+        }
+        current = current[key];
+    }
+
+    const finalKey = keys[keys.length - 1];
+    const existingValue = current[finalKey];
+
+    if (isPlainObject(existingValue) && isPlainObject(patchValue)) {
+        // Merge object into existing object
+        Object.assign(existingValue, patchValue);
+    } else if (existingValue !== undefined) {
+        // Overwrite leaf value
+        current[finalKey] = patchValue;
+    }
+    // If existingValue is undefined, we skip;
+}
+
+export function applyPatchTree(
+    schema: Record<string, unknown>,
+    patchNode: Record<string, unknown>,
+    pathPrefix: string[],
+): void {
+    Object.entries(patchNode).forEach(([key, value]) => {
+        if (key.includes(".")) {
+            // Dot notation relative to current prefix
+            const fullPathSegments = [...pathPrefix, ...key.split(".")];
+            const fullPath = fullPathSegments.join(".");
+            applyPatchWithDotNotation(schema, fullPath, value);
+        } else if (isPlainObject(value)) {
+            // Nested subtree → recurse with extended prefix
+            applyPatchTree(schema, value, [...pathPrefix, key]);
+        } else {
+            // Leaf patch (primitive / array) → treat as direct field patch
+            const fullPathSegments = [...pathPrefix, key];
+            const fullPath = fullPathSegments.join(".");
+            applyPatchWithDotNotation(schema, fullPath, value);
+        }
+    });
+}