@mat3ra/esse 2026.5.28-0 → 2026.5.30-0

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

@@ -52195,7 +52195,7 @@ export type PropertyType = "scalar" | "non-scalar" | "tensor" | "object";
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
  * via the `definition` "ScalarPropertyEnum".
  */
-export type ScalarPropertyEnum = "fermi_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "thermal_correction_to_energy" | "thermal_correction_to_enthalpy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
+export type ScalarPropertyEnum = "fermi_energy" | "formation_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "thermal_correction_to_energy" | "thermal_correction_to_enthalpy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
 /**
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
  * via the `definition` "NonScalarPropertyEnum".
@@ -55908,6 +55908,10 @@ export interface PropertyHolderSchema {
         name: "fermi_energy";
         units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
         value: number;
+    } | {
+        name: "formation_energy";
+        units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+        value: number;
     } | {
         name: "homo_energy";
         units: ("kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";

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/manifest/properties.yaml

@@ -47,6 +47,12 @@ lumo_energy:
   schemaId: properties-directory/scalar/lumo-energy
   isResult: true
 
+formation_energy:
+  defaults:
+    units: eV/atom
+  schemaId: properties-directory/scalar/formation-energy
+  isResult: true
+
 total_force:
   defaults:
     units: eV/angstrom

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.5.28-0",
+    "version": "2026.5.30-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",

package/schema/properties_directory/enum_options.json

@@ -22,6 +22,7 @@
             "type": "string",
             "enum": [
                 "fermi_energy",
+                "formation_energy",
                 "homo_energy",
                 "ionization_potential",
                 "lumo_energy",
@@ -91,3 +92,4 @@
         }
     }
 }
+

package/schema/properties_directory/scalar/formation_energy.json

@@ -16,6 +16,7 @@
         }
     },
     "required": [
-        "name"
+        "name",
+        "units"
     ]
 }

package/schema/property/holder.json

@@ -48,6 +48,9 @@
                 {
                     "$ref": "../properties_directory/scalar/fermi_energy.json"
                 },
+                {
+                    "$ref": "../properties_directory/scalar/formation_energy.json"
+                },
                 {
                     "$ref": "../properties_directory/scalar/homo_energy.json"
                 },
@@ -193,3 +196,4 @@
         "exabyteId"
     ]
 }
+