@mat3ra/esse 2026.6.5-0 → 2026.6.16-0

package/dist/js/types.js

@@ -29,7 +29,7 @@ var Name;
     Name["VASPInputDataManager"] = "VASPInputDataManager";
     Name["VASPNEBInputDataManager"] = "VASPNEBInputDataManager";
     Name["NWChemInputDataManager"] = "NWChemInputDataManager";
-})(Name || (exports.Name = Name = {}));
+})(Name = exports.Name || (exports.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 = ContextProviderNameEnum = {}));
+})(ContextProviderNameEnum = exports.ContextProviderNameEnum || (exports.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 = Type = {}));
+})(Type = exports.Type || (exports.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 = Action = {}));
+})(Action = exports.Action || (exports.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 = ConvergenceParameterNameEnum = {}));
+})(ConvergenceParameterNameEnum = exports.ConvergenceParameterNameEnum || (exports.ConvergenceParameterNameEnum = {}));

package/dist/js/utils/ajv.js

@@ -3,9 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.getValidator = getValidator;
-exports.validate = validate;
-exports.validateAndClean = validateAndClean;
+exports.validateAndClean = exports.validate = exports.getValidator = void 0;
 const ajv_1 = __importDefault(require("ajv"));
 const ajv_formats_1 = __importDefault(require("ajv-formats"));
 const schemaUtils_1 = require("../esse/schemaUtils");
@@ -25,7 +23,7 @@ function addAdditionalPropertiesToSchema(schema, additionalProperties = false) {
     });
 }
 const ajvConfig = {
-    strict: false, // TODO: adjust schemas and enable strict mode
+    strict: false,
     useDefaults: true,
     /**
      * discriminator fixes default values in oneOf
@@ -82,6 +80,7 @@ function getValidator(jsonSchema, { clean, coerceTypes, useDefaults = true, }) {
     }
     return validate;
 }
+exports.getValidator = getValidator;
 /**
  * Validates a given example against the schema.
  * @param example example to validate.
@@ -96,6 +95,7 @@ function validate(data, jsonSchema) {
         errors: validator.errors,
     };
 }
+exports.validate = validate;
 /**
  * Validates and clean a given example against the schema
  * @param example example to validate.
@@ -110,3 +110,4 @@ 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.isInstanceOf = isInstanceOf;
-exports.safeParseJSON = safeParseJSON;
+exports.safeParseJSON = exports.isInstanceOf = void 0;
 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.
  */
@@ -12,3 +12,4 @@ 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

@@ -3,8 +3,7 @@ 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;
+exports.walkDirSync = exports.walkDir = void 0;
 /* eslint-disable no-await-in-loop */
 /* eslint-disable no-restricted-syntax */
 const fs_1 = __importDefault(require("fs"));
@@ -22,6 +21,7 @@ async function walkDir(dir, callback) {
         }
     }
 }
+exports.walkDir = walkDir;
 function walkDirSync(dir, callback) {
     const subDirs = fs_1.default.readdirSync(dir);
     for (const subDir of subDirs) {
@@ -35,3 +35,4 @@ function walkDirSync(dir, callback) {
         }
     }
 }
+exports.walkDirSync = walkDirSync;

package/example/core/reusable/formation_energy_contribution.json

@@ -0,0 +1,9 @@
+{
+    "formula": "SiC",
+    "n_atoms": 4,
+    "is_elemental": false,
+    "total_energy": -520.004,
+    "total_energy_per_atom": -130.001,
+    "precision_value": 8192,
+    "precision_metric": "KPPRA"
+}

package/example/properties_directory/non-scalar/formation_energy_contributions.json

@@ -0,0 +1,32 @@
+{
+    "name": "formation_energy_contributions",
+    "values": [
+        {
+            "formula": "SiC",
+            "n_atoms": 4,
+            "is_elemental": false,
+            "total_energy": -520.003969643439,
+            "total_energy_per_atom": -130.00099241085975,
+            "precision_value": 8192,
+            "precision_metric": "KPPRA"
+        },
+        {
+            "formula": "Si",
+            "n_atoms": 2,
+            "is_elemental": true,
+            "total_energy": -261.003969643439,
+            "total_energy_per_atom": -130.5019848217195,
+            "precision_value": 8192,
+            "precision_metric": "KPPRA"
+        },
+        {
+            "formula": "C",
+            "n_atoms": 2,
+            "is_elemental": true,
+            "total_energy": -321.003969643439,
+            "total_energy_per_atom": -160.5019848217195,
+            "precision_value": 8000,
+            "precision_metric": "KPPRA"
+        }
+    ]
+}

package/manifest/properties.yaml

@@ -129,6 +129,11 @@ total_energy_contributions:
   schemaId: properties-directory/non-scalar/total-energy-contributions
   isResult: true
 
+formation_energy_contributions:
+  defaults:
+  schemaId: properties-directory/non-scalar/formation-energy-contributions
+  isResult: true
+
 band_gaps:
   types:
     - direct

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.6.5-0",
+    "version": "2026.6.16-0",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",

package/schema/core/reusable/formation_energy_contribution.json

@@ -0,0 +1,53 @@
+{
+    "$id": "core/reusable/formation-energy-contribution",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Formation energy contribution schema",
+    "description": "Total energy contribution of one material used in formation energy calculation.",
+    "type": "object",
+    "properties": {
+        "formula": {
+            "description": "formula or label for the material used in the formation energy calculation",
+            "type": "string"
+        },
+        "n_atoms": {
+            "description": "number of atoms in the material",
+            "type": "integer"
+        },
+        "is_elemental": {
+            "description": "whether the material is an elemental reference",
+            "type": "boolean"
+        },
+        "total_energy": {
+            "description": "total energy of the material",
+            "type": "number"
+        },
+        "total_energy_per_atom": {
+            "description": "total energy per atom of the material",
+            "type": "number"
+        },
+        "precision_value": {
+            "description": "precision value for the total energy property",
+            "type": "number",
+            "default": -1
+        },
+        "precision_metric": {
+            "description": "metric used to report total energy precision",
+            "type": "string",
+            "enum": [
+                "unknown",
+                "KPPRA",
+                "spacing"
+            ],
+            "default": "unknown"
+        }
+    },
+    "required": [
+        "formula",
+        "n_atoms",
+        "is_elemental",
+        "total_energy",
+        "total_energy_per_atom",
+        "precision_metric",
+        "precision_value"
+    ]
+}

package/schema/properties_directory/enum_options.json

@@ -15,7 +15,8 @@
                 "scalar",
                 "non-scalar",
                 "tensor",
-                "object"
+                "object",
+                "array-of-objects"
             ]
         },
         "ScalarPropertyEnum": {
@@ -77,6 +78,12 @@
                 "total_energy_contributions"
             ]
         },
+        "ArrayOfObjectsPropertyEnum": {
+            "type": "string",
+            "enum": [
+                "formation_energy_contributions"
+            ]
+        },
         "ProtoPropertyEnum": {
             "type": "string",
             "enum": [

package/schema/properties_directory/non-scalar/formation_energy_contributions.json

@@ -0,0 +1,24 @@
+{
+    "$id": "properties-directory/non-scalar/formation-energy-contributions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Formation energy contributions property schema",
+    "description": "Elemental reference total energies used to calculate formation energy.",
+    "type": "object",
+    "properties": {
+        "name": {
+            "enum": [
+                "formation_energy_contributions"
+            ]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "$ref": "../../core/reusable/formation_energy_contribution.json"
+            }
+        }
+    },
+    "required": [
+        "name",
+        "values"
+    ]
+}

package/schema/property/holder.json

@@ -75,6 +75,9 @@
                 {
                     "$ref": "../properties_directory/non-scalar/total_energy_contributions.json"
                 },
+                {
+                    "$ref": "../properties_directory/non-scalar/formation_energy_contributions.json"
+                },
                 {
                     "$ref": "../properties_directory/non-scalar/phonon_dos.json"
                 },

package/schema/workflow/subworkflow/unit.json

@@ -18,6 +18,9 @@
         },
         {
             "$ref": "./../unit/assignment.json"
+        },
+        {
+            "$ref": "./../unit/error.json"
         }
     ],
     "discriminator": {

package/schema/workflow/unit/error.json

@@ -0,0 +1,14 @@
+{
+    "$id": "workflow/unit/error",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "error unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "./base.json"
+        },
+        {
+            "$ref": "./mixins/error.json"
+        }
+    ]
+}

package/schema/workflow/unit/mixins/error.json

@@ -0,0 +1,18 @@
+{
+    "$id": "workflow/unit/mixins/error",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "error unit mixin schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "error"
+        },
+        "reason": {
+            "type": "string",
+            "description": "JSON string with validation/hydration details: { error, json, schema }"
+        }
+    },
+    "required": [
+        "reason"
+    ]
+}

package/schema/workflow/unit.json

@@ -12,6 +12,9 @@
         },
         {
             "$ref": "./unit/subworkflow.json"
+        },
+        {
+            "$ref": "./unit/error.json"
         }
     ],
     "discriminator": {