@mat3ra/esse 2026.4.4-0 → 2026.4.29-0

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");
@@ -26,4 +27,3 @@ function setSchemaIds(schemaDir) {
         }
     });
 }
-exports.default = setSchemaIds;

package/dist/js/types.d.ts

@@ -6217,6 +6217,10 @@ export interface JobSchema {
                      * Whether licensing is present
                      */
                     isLicensed?: boolean;
+                    /**
+                     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                     */
+                    isUsingMaterial?: boolean;
                     /**
                      * entity identity
                      */
@@ -6787,6 +6791,10 @@ export interface JobSchema {
                  * Whether licensing is present
                  */
                 isLicensed?: boolean;
+                /**
+                 * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                 */
+                isUsingMaterial?: boolean;
                 /**
                  * entity identity
                  */
@@ -7494,6 +7502,10 @@ export interface JobSchema {
                  * Whether licensing is present
                  */
                 isLicensed?: boolean;
+                /**
+                 * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                 */
+                isUsingMaterial?: boolean;
                 /**
                  * entity identity
                  */
@@ -48175,6 +48187,10 @@ export interface WorkflowPropertySchema {
                  * Whether licensing is present
                  */
                 isLicensed?: boolean;
+                /**
+                 * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                 */
+                isUsingMaterial?: boolean;
                 /**
                  * entity identity
                  */
@@ -48745,6 +48761,10 @@ export interface WorkflowPropertySchema {
              * Whether licensing is present
              */
             isLicensed?: boolean;
+            /**
+             * Whether the application is using (being passed during a downstream processing routine) a material structure.
+             */
+            isUsingMaterial?: boolean;
             /**
              * entity identity
              */
@@ -49452,6 +49472,10 @@ export interface WorkflowPropertySchema {
              * Whether licensing is present
              */
             isLicensed?: boolean;
+            /**
+             * Whether the application is using (being passed during a downstream processing routine) a material structure.
+             */
+            isUsingMaterial?: boolean;
             /**
              * entity identity
              */
@@ -52163,6 +52187,10 @@ export interface PropertyHolderSchema {
                      * Whether licensing is present
                      */
                     isLicensed?: boolean;
+                    /**
+                     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                     */
+                    isUsingMaterial?: boolean;
                     /**
                      * entity identity
                      */
@@ -52733,6 +52761,10 @@ export interface PropertyHolderSchema {
                  * Whether licensing is present
                  */
                 isLicensed?: boolean;
+                /**
+                 * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                 */
+                isUsingMaterial?: boolean;
                 /**
                  * entity identity
                  */
@@ -53440,6 +53472,10 @@ export interface PropertyHolderSchema {
                  * Whether licensing is present
                  */
                 isLicensed?: boolean;
+                /**
+                 * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                 */
+                isUsingMaterial?: boolean;
                 /**
                  * entity identity
                  */
@@ -54729,6 +54765,10 @@ export interface ApplicationSchemaBase {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -54807,6 +54847,10 @@ export interface ApplicationWithBuildConfigSchema {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55063,6 +55107,10 @@ export interface DeePMDAppSchema {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55141,6 +55189,10 @@ export interface LAMMPS {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55190,6 +55242,10 @@ export interface NWChem {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55239,6 +55295,10 @@ export interface ExecutionUnitSchemaForPhysicsBasedSimulationEnginesDefinedUsing
          * Whether licensing is present
          */
         isLicensed?: boolean;
+        /**
+         * Whether the application is using (being passed during a downstream processing routine) a material structure.
+         */
+        isUsingMaterial?: boolean;
         /**
          * entity identity
          */
@@ -55573,6 +55633,10 @@ export interface ViennaAbInitoSimulationPackage {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55623,6 +55687,10 @@ export interface JupyterLabApplicationSchema {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55685,6 +55753,10 @@ export interface PythonProgramingLanguageSchema {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55743,6 +55815,10 @@ export interface ShellScriptingLanguageSchema {
      * Whether licensing is present
      */
     isLicensed?: boolean;
+    /**
+     * Whether the application is using (being passed during a downstream processing routine) a material structure.
+     */
+    isUsingMaterial?: boolean;
     /**
      * entity identity
      */
@@ -55792,6 +55868,10 @@ export interface ExecutionUnitSchemaForScriptingBasedApplications {
          * Whether licensing is present
          */
         isLicensed?: boolean;
+        /**
+         * Whether the application is using (being passed during a downstream processing routine) a material structure.
+         */
+        isUsingMaterial?: boolean;
         /**
          * entity identity
          */
@@ -57307,6 +57387,10 @@ export type WorkflowSubworkflowUnitSchema = {
          * Whether licensing is present
          */
         isLicensed?: boolean;
+        /**
+         * Whether the application is using (being passed during a downstream processing routine) a material structure.
+         */
+        isUsingMaterial?: boolean;
         /**
          * entity identity
          */
@@ -58385,6 +58469,10 @@ export interface Subworkflow {
              * Whether licensing is present
              */
             isLicensed?: boolean;
+            /**
+             * Whether the application is using (being passed during a downstream processing routine) a material structure.
+             */
+            isUsingMaterial?: boolean;
             /**
              * entity identity
              */
@@ -58955,6 +59043,10 @@ export interface Subworkflow {
          * Whether licensing is present
          */
         isLicensed?: boolean;
+        /**
+         * Whether the application is using (being passed during a downstream processing routine) a material structure.
+         */
+        isUsingMaterial?: boolean;
         /**
          * entity identity
          */
@@ -59596,6 +59688,10 @@ export interface ExecutionUnitSchemaBase {
          * Whether licensing is present
          */
         isLicensed?: boolean;
+        /**
+         * Whether the application is using (being passed during a downstream processing routine) a material structure.
+         */
+        isUsingMaterial?: boolean;
         /**
          * entity identity
          */
@@ -61294,6 +61390,10 @@ export type WorkflowUnitSchema = {
          * Whether licensing is present
          */
         isLicensed?: boolean;
+        /**
+         * Whether the application is using (being passed during a downstream processing routine) a material structure.
+         */
+        isUsingMaterial?: boolean;
         /**
          * entity identity
          */
@@ -62598,6 +62698,10 @@ export interface WorkflowSchema {
                  * Whether licensing is present
                  */
                 isLicensed?: boolean;
+                /**
+                 * Whether the application is using (being passed during a downstream processing routine) a material structure.
+                 */
+                isUsingMaterial?: boolean;
                 /**
                  * entity identity
                  */
@@ -63168,6 +63272,10 @@ export interface WorkflowSchema {
              * Whether licensing is present
              */
             isLicensed?: boolean;
+            /**
+             * Whether the application is using (being passed during a downstream processing routine) a material structure.
+             */
+            isUsingMaterial?: boolean;
             /**
              * entity identity
              */
@@ -63875,6 +63983,10 @@ export interface WorkflowSchema {
              * Whether licensing is present
              */
             isLicensed?: boolean;
+            /**
+             * Whether the application is using (being passed during a downstream processing routine) a material structure.
+             */
+            isUsingMaterial?: boolean;
             /**
              * entity identity
              */

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/software/application.json

@@ -2,6 +2,7 @@
     "name": "espresso",
     "shortName": "qe",
     "summary": "Quantum Espresso",
-    "version": "5.1.1",
-    "hasAdvancedComputeOptions": true
+    "version": "6.3",
+    "hasAdvancedComputeOptions": true,
+    "isUsingMaterial": true
 }

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.4.4-0",
+    "version": "2026.4.29-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -27,17 +27,17 @@
     },
     "homepage": "https://github.com/Exabyte-io/esse",
     "devDependencies": {
-        "@exabyte-io/eslint-config": "2025.5.13-0",
+        "@exabyte-io/eslint-config": "^2025.5.13-0",
         "@mat3ra/tsconfig": "^2024.6.3-0",
         "@typescript-eslint/eslint-plugin": "^5.62.0",
         "@typescript-eslint/parser": "^5.62.0",
-        "chai": "4.5.0",
+        "chai": "^4.5.0",
         "eslint": "^7.32.0",
         "eslint-config-airbnb": "^19.0.4",
         "eslint-config-prettier": "^8.10.2",
         "eslint-import-resolver-exports": "^1.0.0-beta.5",
         "eslint-import-resolver-meteor": "^0.4.0",
-        "eslint-import-resolver-node": "^0.3.9",
+        "eslint-import-resolver-node": "^0.3.10",
         "eslint-plugin-import": "^2.32.0",
         "eslint-plugin-jsdoc": "^50.8.0",
         "eslint-plugin-jsonc": "^2.21.1",
@@ -49,37 +49,37 @@
         "eslint-plugin-simple-import-sort": "^7.0.0",
         "husky": "^7.0.4",
         "lint-staged": "^12.5.0",
-        "mocha": "10.8.2",
-        "nyc": "15.1.0",
+        "mocha": "^10.8.2",
+        "nyc": "^15.1.0",
         "prettier": "^2.8.8",
         "prettyjson": "^1.2.5",
         "ts-node": "^10.9.2",
-        "typescript": "^4.9.5"
+        "typescript": "^5.9.3"
     },
     "license": "Apache-2.0",
     "dependencies": {
-        "@mat3ra/utils": "2026.3.7-0",
         "@babel/cli": "^7.28.6",
         "@babel/core": "^7.29.0",
         "@babel/eslint-parser": "^7.28.6",
         "@babel/plugin-proposal-class-properties": "^7.18.6",
-        "@babel/preset-env": "^7.29.0",
+        "@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": "^7.29.0",
+        "@babel/runtime-corejs3": "^7.29.2",
+        "@mat3ra/utils": "^2026.4.15-1",
         "@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": "^8.18.0",
+        "ajv": "^8.20.0",
         "ajv-formats": "^2.1.1",
         "js-yaml": "^4.1.1",
         "json-schema": "^0.4.0",
-        "json-schema-deref-sync": "0.14.0",
+        "json-schema-deref-sync": "^0.14.0",
         "json-schema-merge-allof": "^0.8.1",
-        "lodash": "4.17.23",
-        "json-schema-to-typescript": "^15.0.4"
+        "json-schema-to-typescript": "^15.0.4",
+        "lodash": "^4.18.1"
     },
     "engines": {
         "node": ">=14.0.0"

package/schema/software/application.json

@@ -36,6 +36,10 @@
         "isLicensed": {
             "description": "Whether licensing is present",
             "type": "boolean"
+        },
+        "isUsingMaterial": {
+            "description": "Whether the application is using (being passed during a downstream processing routine) a material structure.",
+            "type": "boolean"
         }
     }
 }