@mat3ra/esse 2026.6.16-0 → 2026.6.30-0

package/dist/js/scripts/compileTs.js

@@ -3,6 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
+exports.default = compileTS;
 const fs_1 = __importDefault(require("fs"));
 const json_schema_to_typescript_1 = require("json-schema-to-typescript");
 const schemaUtils_1 = require("../esse/schemaUtils");
@@ -77,4 +78,3 @@ async function compileTS(schemaPath, savePath) {
         await fs_1.default.promises.appendFile(savePath, `${compiledSchema} \n`, { flag: "a+" });
     });
 }
-exports.default = compileTS;

package/dist/js/scripts/setSchemaIds.js

@@ -3,6 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
+exports.default = setSchemaIds;
 const fs_1 = __importDefault(require("fs"));
 const path_1 = __importDefault(require("path"));
 const filesystem_1 = require("../utils/filesystem");
@@ -27,4 +28,3 @@ function setSchemaIds(schemaDir) {
         }
     });
 }
-exports.default = setSchemaIds;

package/dist/js/types.d.ts

@@ -2326,7 +2326,7 @@ export type SystemSchema = ({
 };
 /** Schema dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json */
 export interface PwxMainSchema {
-    "&CONTROL"?: {
+    CONTROL?: {
         /**
          * A string describing the task to be performed
          */
@@ -2445,7 +2445,7 @@ export interface PwxMainSchema {
          */
         trism?: boolean;
     };
-    "&SYSTEM"?: {
+    SYSTEM?: {
         /**
          * @minItems 6
          * @maxItems 6
@@ -2459,7 +2459,7 @@ export interface PwxMainSchema {
         cosAC?: number;
         cosBC?: number;
     };
-    "&ELECTRONS"?: {
+    ELECTRONS?: {
         /**
          * maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops.
          */
@@ -2552,7 +2552,7 @@ export interface PwxMainSchema {
          */
         real_space?: boolean;
     };
-    "&IONS"?: ({
+    IONS?: ({
         /**
          * CASE: calculation == 'relax'
          */
@@ -2573,7 +2573,7 @@ export interface PwxMainSchema {
          */
         ion_dynamics?: "beeman";
     }) | null;
-    "&CELL"?: ({
+    CELL?: ({
         /**
          * CASE ( calculation == 'vc-relax' )
          */

package/dist/js/types.js

@@ -29,7 +29,7 @@ var Name;
     Name["VASPInputDataManager"] = "VASPInputDataManager";
     Name["VASPNEBInputDataManager"] = "VASPNEBInputDataManager";
     Name["NWChemInputDataManager"] = "NWChemInputDataManager";
-})(Name = exports.Name || (exports.Name = {}));
+})(Name || (exports.Name = Name = {}));
 /**
  * This interface was referenced by `ContextProvidersDirectoryEnum`'s JSON-Schema
  * via the `definition` "ContextProviderNameEnum".
@@ -61,7 +61,7 @@ var ContextProviderNameEnum;
     ContextProviderNameEnum["VASPInputDataManager"] = "VASPInputDataManager";
     ContextProviderNameEnum["VASPNEBInputDataManager"] = "VASPNEBInputDataManager";
     ContextProviderNameEnum["NWChemInputDataManager"] = "NWChemInputDataManager";
-})(ContextProviderNameEnum = exports.ContextProviderNameEnum || (exports.ContextProviderNameEnum = {}));
+})(ContextProviderNameEnum || (exports.ContextProviderNameEnum = ContextProviderNameEnum = {}));
 /**
  * The type of the message to distinguish the direction of the message.
  */
@@ -69,7 +69,7 @@ var Type;
 (function (Type) {
     Type["fromIframeToHost"] = "from-iframe-to-host";
     Type["fromHostToIframe"] = "from-host-to-iframe";
-})(Type = exports.Type || (exports.Type = {}));
+})(Type || (exports.Type = Type = {}));
 /**
  * The action to be performed upon receiving the message.
  */
@@ -78,7 +78,7 @@ var Action;
     Action["setData"] = "set-data";
     Action["getData"] = "get-data";
     Action["info"] = "info";
-})(Action = exports.Action || (exports.Action = {}));
+})(Action || (exports.Action = Action = {}));
 /**
  * This interface was referenced by `WorkflowSubworkflowConvergenceEnumOptions`'s JSON-Schema
  * via the `definition` "ConvergenceParameterNameEnum".
@@ -88,4 +88,4 @@ var 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 || (exports.ConvergenceParameterNameEnum = {}));
+})(ConvergenceParameterNameEnum || (exports.ConvergenceParameterNameEnum = ConvergenceParameterNameEnum = {}));

package/dist/js/utils/ajv.js

@@ -3,7 +3,9 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.validateAndClean = exports.validate = exports.getValidator = 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");
@@ -23,7 +25,7 @@ function addAdditionalPropertiesToSchema(schema, additionalProperties = false) {
     });
 }
 const ajvConfig = {
-    strict: false,
+    strict: false, // TODO: adjust schemas and enable strict mode
     useDefaults: true,
     /**
      * discriminator fixes default values in oneOf
@@ -80,7 +82,6 @@ function getValidator(jsonSchema, { clean, coerceTypes, useDefaults = true, }) {
     }
     return validate;
 }
-exports.getValidator = getValidator;
 /**
  * Validates a given example against the schema.
  * @param example example to validate.
@@ -95,7 +96,6 @@ function validate(data, jsonSchema) {
         errors: validator.errors,
     };
 }
-exports.validate = validate;
 /**
  * Validates and clean a given example against the schema
  * @param example example to validate.
@@ -110,4 +110,3 @@ function validateAndClean(data, jsonSchema, { coerceTypes = false, useDefaults =
         errors: validator.errors,
     };
 }
-exports.validateAndClean = validateAndClean;

package/dist/js/utils/common.js

@@ -1,10 +1,10 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.safeParseJSON = exports.isInstanceOf = void 0;
+exports.isInstanceOf = isInstanceOf;
+exports.safeParseJSON = safeParseJSON;
 function isInstanceOf(object, type) {
     return Object.prototype.toString.call(object).slice(8, -1) === type;
 }
-exports.isInstanceOf = isInstanceOf;
 /**
  * Makes sure that text representing arrays is parsed into Arrays.
  */
@@ -12,4 +12,3 @@ function safeParseJSON(string) {
     const obj = JSON.parse(string);
     return string[0] === "[" ? Object.keys(obj).map((key) => obj[key]) : obj;
 }
-exports.safeParseJSON = safeParseJSON;

package/dist/js/utils/filesystem.js

@@ -3,7 +3,8 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.walkDirSync = exports.walkDir = void 0;
+exports.walkDir = walkDir;
+exports.walkDirSync = walkDirSync;
 /* eslint-disable no-await-in-loop */
 /* eslint-disable no-restricted-syntax */
 const fs_1 = __importDefault(require("fs"));
@@ -21,7 +22,6 @@ async function walkDir(dir, callback) {
         }
     }
 }
-exports.walkDir = walkDir;
 function walkDirSync(dir, callback) {
     const subDirs = fs_1.default.readdirSync(dir);
     for (const subDir of subDirs) {
@@ -35,4 +35,3 @@ function walkDirSync(dir, callback) {
         }
     }
 }
-exports.walkDirSync = walkDirSync;

package/example/apse/file/applications/espresso/7.2/pw.x.json

@@ -1,5 +1,5 @@
 {
-    "&CONTROL": {
+    "CONTROL": {
         "calculation": "scf",
         "title": "",
         "verbosity": "low",
@@ -12,7 +12,7 @@
         "prefix": "__prefix__",
         "pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo"
     },
-    "&SYSTEM": {
+    "SYSTEM": {
         "ibrav": 0,
         "nat": 2,
         "ntyp": 2,
@@ -37,15 +37,15 @@
             ]
         ]
     },
-    "&ELECTRONS": {
+    "ELECTRONS": {
         "diagonalization": "david",
         "diago_david_ndim": 4,
         "diago_full_acc": true,
         "mixing_beta": 0.3,
         "startingwfc": "atomic+random"
     },
-    "&IONS": null,
-    "&CELL": null,
+    "IONS": null,
+    "CELL": null,
     "ATOMIC_SPECIES": {
         "values": [
             {

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.6.16-0",
+    "version": "2026.6.30-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -17,15 +17,15 @@
     },
     "repository": {
         "type": "git",
-        "url": "https://github.com/Exabyte-io/esse.git"
+        "url": "https://github.com/mat3ra/esse.git"
     },
     "main": "dist/js/esse/index.js",
     "author": "Mat3ra.com",
     "email": "info@mat3ra.com",
     "bugs": {
-        "url": "https://github.com/Exabyte-io/exabyte-esse/issues"
+        "url": "https://github.com/mat3ra/esse/issues"
     },
-    "homepage": "https://github.com/Exabyte-io/esse",
+    "homepage": "https://github.com/mat3ra/esse",
     "devDependencies": {
         "@exabyte-io/eslint-config": "^2025.5.13-0",
         "@mat3ra/tsconfig": "^2024.6.3-0",
@@ -58,23 +58,23 @@
     },
     "license": "Apache-2.0",
     "dependencies": {
-        "@babel/cli": "^7.28.6",
-        "@babel/core": "^7.29.0",
-        "@babel/eslint-parser": "^7.28.6",
+        "@babel/cli": "^7.29.7",
+        "@babel/core": "^7.29.7",
+        "@babel/eslint-parser": "^7.29.7",
         "@babel/plugin-proposal-class-properties": "^7.18.6",
-        "@babel/preset-env": "^7.29.2",
-        "@babel/preset-react": "^7.28.5",
-        "@babel/preset-typescript": "^7.28.5",
-        "@babel/register": "^7.28.6",
-        "@babel/runtime-corejs3": "^7.29.2",
-        "@mat3ra/utils": "^2026.4.15-1",
+        "@babel/preset-env": "^7.29.7",
+        "@babel/preset-react": "^7.29.7",
+        "@babel/preset-typescript": "^7.29.7",
+        "@babel/register": "^7.29.7",
+        "@babel/runtime-corejs3": "^7.29.7",
+        "@mat3ra/utils": "^2026.6.11-0",
         "@types/chai": "^4.3.20",
         "@types/js-yaml": "^4.0.9",
         "@types/json-schema-merge-allof": "^0.6.5",
         "@types/mocha": "^10.0.10",
         "ajv": "^8.20.0",
         "ajv-formats": "^2.1.1",
-        "js-yaml": "^4.1.1",
+        "js-yaml": "^4.3.0",
         "json-schema": "^0.4.0",
         "json-schema-deref-sync": "^0.14.0",
         "json-schema-merge-allof": "^0.8.1",

package/schema/apse/file/applications/espresso/7.2/pw.x.json

@@ -5,16 +5,16 @@
     "additionalProperties": false,
     "type": "object",
     "properties": {
-        "&CONTROL": {
+        "CONTROL": {
             "$ref": "./pw.x/control.json"
         },
-        "&SYSTEM": {
+        "SYSTEM": {
             "$ref": "./pw.x/system.json"
         },
-        "&ELECTRONS": {
+        "ELECTRONS": {
             "$ref": "./pw.x/electrons.json"
         },
-        "&IONS": {
+        "IONS": {
             "oneOf": [
                 {
                     "$ref": "./pw.x/ions.json"
@@ -24,7 +24,7 @@
                 }
             ]
         },
-        "&CELL": {
+        "CELL": {
             "oneOf": [
                 {
                     "$ref": "./pw.x/cell.json"