@mat3ra/esse 2026.8.18-0 → 2026.8.18-2

package/dist/js/types.js

@@ -0,0 +1,91 @@
+"use strict";
+/** Schema dist/js/schema/apse/db/materials_project/2025.9.25/summary.json */
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.ConvergenceParameterNameEnum = 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 = 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 = ContextProviderNameEnum = {}));
+/**
+ * The type of the message to distinguish the direction of the message.
+ */
+var Type;
+(function (Type) {
+    Type["fromIframeToHost"] = "from-iframe-to-host";
+    Type["fromHostToIframe"] = "from-host-to-iframe";
+})(Type || (exports.Type = Type = {}));
+/**
+ * The action to be performed upon receiving the message.
+ */
+var Action;
+(function (Action) {
+    Action["setData"] = "set-data";
+    Action["getData"] = "get-data";
+    Action["info"] = "info";
+})(Action || (exports.Action = Action = {}));
+/**
+ * This interface was referenced by `WorkflowSubworkflowConvergenceEnumOptions`'s JSON-Schema
+ * via the `definition` "ConvergenceParameterNameEnum".
+ */
+var ConvergenceParameterNameEnum;
+(function (ConvergenceParameterNameEnum) {
+    ConvergenceParameterNameEnum["N_k"] = "N_k";
+    ConvergenceParameterNameEnum["N_k_nonuniform"] = "N_k_nonuniform";
+    ConvergenceParameterNameEnum["N_k_nonuniform_2D"] = "N_k_nonuniform_2D";
+})(ConvergenceParameterNameEnum || (exports.ConvergenceParameterNameEnum = ConvergenceParameterNameEnum = {}));

package/dist/js/utils/ajv.d.ts

@@ -0,0 +1,34 @@
+import { SchemaObject } from "ajv";
+import { AnyValidateFunction } from "ajv/dist/core";
+import { AnyObject } from "../esse/types";
+interface AjvInstanceOptions {
+    clean: boolean;
+    coerceTypes: boolean;
+    useDefaults: boolean;
+}
+export declare function getValidator(jsonSchema: SchemaObject, { clean, coerceTypes, useDefaults, }: Omit<AjvInstanceOptions, "useDefaults"> & Partial<Pick<AjvInstanceOptions, "useDefaults">>): AnyValidateFunction;
+/**
+ * Validates a given example against the schema.
+ * @param example example to validate.
+ * @param schema schema to validate the example with.
+ * @returns whether example is valid.
+ */
+export declare function validate(data: AnyObject, jsonSchema: SchemaObject): {
+    isValid: boolean | Promise<any>;
+    errors: import("ajv").ErrorObject<string, Record<string, any>, unknown>[] | null | undefined;
+};
+/**
+ * Validates and cleans data against the schema.
+ * Drops null properties first (empty strings kept for entity placeholders), then AJV removeAdditional.
+ * @param data data to validate (mutated in place).
+ * @param jsonSchema schema to validate the data with.
+ * @returns whether data is valid.
+ */
+export declare function validateAndClean(data: AnyObject, jsonSchema: SchemaObject, { coerceTypes, useDefaults }?: {
+    coerceTypes?: boolean | undefined;
+    useDefaults?: boolean | undefined;
+}): {
+    isValid: boolean | Promise<any>;
+    errors: import("ajv").ErrorObject<string, Record<string, any>, unknown>[] | null | undefined;
+};
+export { removeEmptyAndNullProperties } from "./removeEmptyAndNullProperties";

package/dist/js/utils/ajv.js

@@ -0,0 +1,125 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.removeEmptyAndNullProperties = void 0;
+exports.getValidator = getValidator;
+exports.validate = validate;
+exports.validateAndClean = validateAndClean;
+const ajv_1 = __importDefault(require("ajv"));
+const ajv_formats_1 = __importDefault(require("ajv-formats"));
+const schemaUtils_1 = require("../esse/schemaUtils");
+const jsonSchemaToTypescriptKeywords_1 = __importDefault(require("./ajvKeywords/jsonSchemaToTypescriptKeywords"));
+const removeEmptyAndNullProperties_1 = require("./removeEmptyAndNullProperties");
+function addAdditionalPropertiesToSchema(schema, additionalProperties = false) {
+    return (0, schemaUtils_1.mapObjectDeep)(schema, (object) => {
+        const schema = object;
+        if (typeof object === "object" &&
+            (schema === null || schema === void 0 ? void 0 : schema.type) === "object" &&
+            (schema === null || schema === void 0 ? void 0 : schema.properties) &&
+            !("additionalProperties" in schema)) {
+            return {
+                ...schema,
+                additionalProperties,
+                unevaluatedProperties: false,
+            };
+        }
+    });
+}
+const ajvConfig = {
+    strict: false, // TODO: adjust schemas and enable strict mode
+    useDefaults: true,
+    /**
+     * discriminator fixes default values in oneOf
+     * @see https://ajv.js.org/guide/modifying-data.html#assigning-defaults
+     */
+    discriminator: true,
+};
+const ajvValidator = new ajv_1.default({ ...ajvConfig });
+const ajvValidatorAndCleaner = new ajv_1.default({ ...ajvConfig, removeAdditional: true });
+const ajvValidatorAndCleanerNoDefaults = new ajv_1.default({
+    ...ajvConfig,
+    removeAdditional: true,
+    useDefaults: false,
+});
+const ajvValidatorAndCleanerWithCoercingTypes = new ajv_1.default({
+    ...ajvConfig,
+    removeAdditional: true,
+    coerceTypes: true,
+});
+const ajvValidatorAndCleanerWithCoercingTypesNoDefaults = new ajv_1.default({
+    ...ajvConfig,
+    removeAdditional: true,
+    coerceTypes: true,
+    useDefaults: false,
+});
+const ajvInstances = [
+    ajvValidator,
+    ajvValidatorAndCleaner,
+    ajvValidatorAndCleanerNoDefaults,
+    ajvValidatorAndCleanerWithCoercingTypes,
+    ajvValidatorAndCleanerWithCoercingTypesNoDefaults,
+];
+ajvInstances.forEach((instance) => {
+    (0, ajv_formats_1.default)(instance);
+    (0, jsonSchemaToTypescriptKeywords_1.default)(instance);
+});
+function getAjvInstance({ clean, coerceTypes, useDefaults }) {
+    if (clean && coerceTypes) {
+        return useDefaults
+            ? ajvValidatorAndCleanerWithCoercingTypes
+            : ajvValidatorAndCleanerWithCoercingTypesNoDefaults;
+    }
+    if (clean) {
+        return useDefaults ? ajvValidatorAndCleaner : ajvValidatorAndCleanerNoDefaults;
+    }
+    return ajvValidator;
+}
+function getValidator(jsonSchema, { clean, coerceTypes, useDefaults = true, }) {
+    const schemaKey = jsonSchema.$id;
+    const ajv = getAjvInstance({ clean, coerceTypes, useDefaults });
+    let validate = ajv.getSchema(schemaKey);
+    if (!validate) {
+        // properties that were not defined in schema will be ignored when clean = false
+        const patchedSchema = clean ? addAdditionalPropertiesToSchema(jsonSchema) : jsonSchema;
+        ajv.addSchema(patchedSchema, schemaKey);
+        validate = ajv.getSchema(schemaKey);
+    }
+    if (!validate) {
+        throw new Error("JSONSchemasInterface AJV validator error");
+    }
+    return validate;
+}
+/**
+ * Validates a given example against the schema.
+ * @param example example to validate.
+ * @param schema schema to validate the example with.
+ * @returns whether example is valid.
+ */
+function validate(data, jsonSchema) {
+    const validator = getValidator(jsonSchema, { clean: false, coerceTypes: false });
+    const isValid = validator(data);
+    return {
+        isValid,
+        errors: validator.errors,
+    };
+}
+/**
+ * Validates and cleans data against the schema.
+ * Drops null properties first (empty strings kept for entity placeholders), then AJV removeAdditional.
+ * @param data data to validate (mutated in place).
+ * @param jsonSchema schema to validate the data with.
+ * @returns whether data is valid.
+ */
+function validateAndClean(data, jsonSchema, { coerceTypes = false, useDefaults = true } = {}) {
+    (0, removeEmptyAndNullProperties_1.removeEmptyAndNullProperties)(data);
+    const validator = getValidator(jsonSchema, { clean: true, coerceTypes, useDefaults });
+    const isValid = validator(data);
+    return {
+        isValid,
+        errors: validator.errors,
+    };
+}
+var removeEmptyAndNullProperties_2 = require("./removeEmptyAndNullProperties");
+Object.defineProperty(exports, "removeEmptyAndNullProperties", { enumerable: true, get: function () { return removeEmptyAndNullProperties_2.removeEmptyAndNullProperties; } });

package/dist/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.d.ts

@@ -0,0 +1,7 @@
+import type Ajv from "ajv";
+/**
+ * Schemas include json-schema-to-typescript hints (`tsType`, `tsEnumNames`, …).
+ * Ajv strict mode rejects unknown keywords; register them as no-ops so the same schemas work for
+ * runtime validation.
+ */
+export default function addJsonSchemaToTypescriptKeywords(ajv: Ajv): void;

package/dist/js/utils/ajvKeywords/jsonSchemaToTypescriptKeywords.js

@@ -0,0 +1,21 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.default = addJsonSchemaToTypescriptKeywords;
+/**
+ * Schemas include json-schema-to-typescript hints (`tsType`, `tsEnumNames`, …).
+ * Ajv strict mode rejects unknown keywords; register them as no-ops so the same schemas work for
+ * runtime validation.
+ */
+function addJsonSchemaToTypescriptKeywords(ajv) {
+    const validateNoop = () => true;
+    ajv.addKeyword({
+        keyword: "tsType",
+        validate: validateNoop,
+        errors: false,
+    });
+    ajv.addKeyword({
+        keyword: "tsEnumNames",
+        validate: validateNoop,
+        errors: false,
+    });
+}

package/dist/js/utils/common.d.ts

@@ -0,0 +1,6 @@
+export declare function isInstanceOf(object: object, type: "Array"): object is object[];
+export declare function isInstanceOf(object: object, type: "Object"): object is object;
+/**
+ * Makes sure that text representing arrays is parsed into Arrays.
+ */
+export declare function safeParseJSON(string: string): any;

package/dist/js/utils/common.js

@@ -0,0 +1,14 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.isInstanceOf = isInstanceOf;
+exports.safeParseJSON = safeParseJSON;
+function isInstanceOf(object, type) {
+    return Object.prototype.toString.call(object).slice(8, -1) === type;
+}
+/**
+ * Makes sure that text representing arrays is parsed into Arrays.
+ */
+function safeParseJSON(string) {
+    const obj = JSON.parse(string);
+    return string[0] === "[" ? Object.keys(obj).map((key) => obj[key]) : obj;
+}

package/dist/js/utils/filesystem.d.ts

@@ -0,0 +1,2 @@
+export declare function walkDir(dir: string, callback: (itemPath: string) => void | Promise<void>): Promise<void>;
+export declare function walkDirSync(dir: string, callback: (itemPath: string) => void): void;

package/dist/js/utils/filesystem.js

@@ -0,0 +1,37 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.walkDir = walkDir;
+exports.walkDirSync = walkDirSync;
+/* eslint-disable no-await-in-loop */
+/* eslint-disable no-restricted-syntax */
+const fs_1 = __importDefault(require("fs"));
+const path_1 = __importDefault(require("path"));
+async function walkDir(dir, callback) {
+    const subDirs = await fs_1.default.promises.readdir(dir);
+    for (const subDir of subDirs) {
+        const itemPath = path_1.default.join(dir, subDir);
+        const stat = await fs_1.default.promises.stat(itemPath);
+        if (stat.isDirectory()) {
+            await walkDir(itemPath, callback);
+        }
+        else {
+            await callback(itemPath);
+        }
+    }
+}
+function walkDirSync(dir, callback) {
+    const subDirs = fs_1.default.readdirSync(dir);
+    for (const subDir of subDirs) {
+        const itemPath = path_1.default.join(dir, subDir);
+        const stat = fs_1.default.statSync(itemPath);
+        if (stat.isDirectory()) {
+            walkDirSync(itemPath, callback);
+        }
+        else {
+            callback(itemPath);
+        }
+    }
+}

package/dist/js/utils/removeEmptyAndNullProperties.d.ts

@@ -0,0 +1,9 @@
+export type AnyObject = Record<string, any>;
+/**
+ * Recursively removes null properties from an object.
+ * Empty strings are preserved (entity schemas use "" as intentional placeholders, e.g. flowchart links).
+ * Nested objects are cleaned in place; array elements are walked but not removed.
+ * @param obj The object to clean
+ * @returns The cleaned object (mutates the original)
+ */
+export declare function removeEmptyAndNullProperties(obj: AnyObject): AnyObject;

package/dist/js/utils/removeEmptyAndNullProperties.js

@@ -0,0 +1,29 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.removeEmptyAndNullProperties = removeEmptyAndNullProperties;
+/**
+ * Recursively removes null properties from an object.
+ * Empty strings are preserved (entity schemas use "" as intentional placeholders, e.g. flowchart links).
+ * Nested objects are cleaned in place; array elements are walked but not removed.
+ * @param obj The object to clean
+ * @returns The cleaned object (mutates the original)
+ */
+function removeEmptyAndNullProperties(obj) {
+    if (typeof obj !== "object" || obj === null) {
+        return obj;
+    }
+    if (Array.isArray(obj)) {
+        obj.forEach((item) => removeEmptyAndNullProperties(item));
+        return obj;
+    }
+    Object.keys(obj).forEach((key) => {
+        const value = obj[key];
+        if (value === null) {
+            delete obj[key];
+        }
+        else if (typeof value === "object") {
+            removeEmptyAndNullProperties(value);
+        }
+    });
+    return obj;
+}

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.8.18-0",
+    "version": "2026.8.18-2",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -13,7 +13,8 @@
         "lint:fix": "eslint --fix --cache src/js && prettier --write src/js",
         "prettier": "prettier --check src/js",
         "prepare": "husky install || exit 0",
-        "set-schema-ids": "ts-node set_schema_ids.ts"
+        "set-schema-ids": "ts-node set_schema_ids.ts",
+        "prepublishOnly": "npm run transpile-and-build-assets"
     },
     "repository": {
         "type": "git",