@mat3ra/esse 2026.3.7-0 → 2026.3.25-1

package/dist/js/types.d.ts

@@ -46913,7 +46913,7 @@ 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" | "ionization_potential" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
+export type ScalarPropertyEnum = "fermi_energy" | "homo_energy" | "ionization_potential" | "lumo_energy" | "pressure" | "reaction_energy_barrier" | "surface_energy" | "total_energy" | "total_force" | "valence_band_offset" | "zero_point_energy";
 /**
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
  * via the `definition` "NonScalarPropertyEnum".
@@ -50287,12 +50287,24 @@ export interface FormationEnergyPropertySchema {
     units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
+/** Schema dist/js/schema/properties_directory/scalar/homo_energy.json */
+export interface HOMOEnergyPropertySchema {
+    name: "homo_energy";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+    value: number;
+}
 /** Schema dist/js/schema/properties_directory/scalar/ionization_potential.json */
 export interface IonizationPotentialScalarPropertySchema {
     name: "ionization_potential";
     units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
     value: number;
 }
+/** Schema dist/js/schema/properties_directory/scalar/lumo_energy.json */
+export interface LUMOEnergyPropertySchema {
+    name: "lumo_energy";
+    units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+    value: number;
+}
 /** Schema dist/js/schema/properties_directory/scalar/pressure.json */
 /**
  * average pressure in unit cell
@@ -50990,10 +51002,18 @@ export interface PropertyHolderSchema {
         name: "fermi_energy";
         units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
         value: number;
+    } | {
+        name: "homo_energy";
+        units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+        value: number;
     } | {
         name: "ionization_potential";
         units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
         value: number;
+    } | {
+        name: "lumo_energy";
+        units: ("kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom") | "eV/A^2";
+        value: number;
     } | {
         /**
          * @minItems 3
@@ -55066,6 +55086,55 @@ export interface EspressoAppSchema {
     summary?: "Quantum Espresso";
     version?: "5.2.1" | "5.4.0" | "6.0.0" | "6.3" | "6.4.1" | "6.5.0" | "6.6.0" | "6.7.0" | "6.8.0" | "7.0" | "7.2" | "7.3";
 }
+/** Schema dist/js/schema/software_directory/modeling/lammps.json */
+export interface LAMMPS {
+    /**
+     * entity name
+     */
+    name?: "lammps";
+    /**
+     * Application's short description.
+     */
+    summary?: "LAMMPS";
+    /**
+     * Application version. e.g. 5.3.5
+     */
+    version?: "2025.07.22.2";
+    /**
+     * Application build. e.g. VTST
+     */
+    build?: "GNU" | "Intel" | "CUDA";
+    exec?: "lmp";
+    /**
+     * The short name of the application. e.g. qe
+     */
+    shortName?: string;
+    /**
+     * Whether the build is the default build
+     */
+    isDefault?: boolean;
+    /**
+     * Whether advanced compute options are present
+     */
+    hasAdvancedComputeOptions?: boolean;
+    /**
+     * Whether licensing is present
+     */
+    isLicensed?: boolean;
+    /**
+     * entity identity
+     */
+    _id?: string;
+    /**
+     * entity slug
+     */
+    slug?: string;
+    systemName?: string;
+    /**
+     * entity's schema version. Used to distinct between different schemas.
+     */
+    schemaVersion?: string;
+}
 /** Schema dist/js/schema/software_directory/modeling/nwchem.json */
 export interface NWChem {
     /**

package/manifest/properties.yaml

@@ -35,6 +35,18 @@ fermi_energy:
   schemaId: properties-directory/scalar/fermi-energy
   isResult: true
 
+homo_energy:
+  defaults:
+    units: eV
+  schemaId: properties-directory/scalar/homo-energy
+  isResult: true
+
+lumo_energy:
+  defaults:
+    units: eV
+  schemaId: properties-directory/scalar/lumo-energy
+  isResult: true
+
 total_force:
   defaults:
     units: eV/angstrom

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/esse",
-    "version": "2026.3.7-0",
+    "version": "2026.3.25-1",
     "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
     "scripts": {
         "transpile": "tsc -p tsconfig-transpile.json",
@@ -34,17 +34,17 @@
         "chai": "4.5.0",
         "eslint": "^7.32.0",
         "eslint-config-airbnb": "^19.0.4",
-        "eslint-config-prettier": "^8.10.0",
+        "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-plugin-import": "^2.31.0",
-        "eslint-plugin-jsdoc": "^50.6.9",
-        "eslint-plugin-jsonc": "^2.20.0",
+        "eslint-plugin-import": "^2.32.0",
+        "eslint-plugin-jsdoc": "^50.8.0",
+        "eslint-plugin-jsonc": "^2.21.1",
         "eslint-plugin-jsx-a11y": "^6.10.2",
         "eslint-plugin-mui-path-imports": "0.0.15",
-        "eslint-plugin-prettier": "^4.2.1",
-        "eslint-plugin-react": "^7.37.4",
+        "eslint-plugin-prettier": "^4.2.5",
+        "eslint-plugin-react": "^7.37.5",
         "eslint-plugin-react-hooks": "^4.6.2",
         "eslint-plugin-simple-import-sort": "^7.0.0",
         "husky": "^7.0.4",
@@ -59,26 +59,26 @@
     "license": "Apache-2.0",
     "dependencies": {
         "@mat3ra/utils": "2026.3.7-0",
-        "@babel/cli": "^7.27.0",
-        "@babel/core": "^7.26.10",
-        "@babel/eslint-parser": "^7.27.0",
+        "@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": "^7.26.9",
-        "@babel/preset-react": "^7.26.3",
-        "@babel/preset-typescript": "^7.27.0",
-        "@babel/register": "^7.25.9",
-        "@babel/runtime-corejs3": "^7.27.0",
+        "@babel/preset-env": "^7.29.0",
+        "@babel/preset-react": "^7.28.5",
+        "@babel/preset-typescript": "^7.28.5",
+        "@babel/register": "^7.28.6",
+        "@babel/runtime-corejs3": "^7.29.0",
         "@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": "^8.17.1",
+        "ajv": "^8.18.0",
         "ajv-formats": "^2.1.1",
-        "js-yaml": "^4.1.0",
+        "js-yaml": "^4.1.1",
         "json-schema": "^0.4.0",
         "json-schema-deref-sync": "0.14.0",
         "json-schema-merge-allof": "^0.8.1",
-        "lodash": "4.17.21",
+        "lodash": "4.17.23",
         "json-schema-to-typescript": "^15.0.4"
     },
     "engines": {

package/schema/properties_directory/enum_options.json

@@ -22,7 +22,9 @@
             "type": "string",
             "enum": [
                 "fermi_energy",
+                "homo_energy",
                 "ionization_potential",
+                "lumo_energy",
                 "pressure",
                 "reaction_energy_barrier",
                 "surface_energy",

package/schema/properties_directory/scalar/homo_energy.json

@@ -0,0 +1,21 @@
+{
+    "$id": "properties-directory/scalar/homo-energy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "HOMO energy property schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "homo_energy"
+            ]
+        }
+    },
+    "required": [
+        "name"
+    ]
+}

package/schema/properties_directory/scalar/lumo_energy.json

@@ -0,0 +1,21 @@
+{
+    "$id": "properties-directory/scalar/lumo-energy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "LUMO energy property schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../core/reusable/energy.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "lumo_energy"
+            ]
+        }
+    },
+    "required": [
+        "name"
+    ]
+}

package/schema/property/holder.json

@@ -42,9 +42,15 @@
                 {
                     "$ref": "../properties_directory/scalar/fermi_energy.json"
                 },
+                {
+                    "$ref": "../properties_directory/scalar/homo_energy.json"
+                },
                 {
                     "$ref": "../properties_directory/scalar/ionization_potential.json"
                 },
+                {
+                    "$ref": "../properties_directory/scalar/lumo_energy.json"
+                },
                 {
                     "$ref": "../properties_directory/non-scalar/stress_tensor.json"
                 },

package/schema/software_directory/modeling/lammps.json

@@ -0,0 +1,40 @@
+{
+    "$id": "software-directory/modeling/lammps",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "LAMMPS",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../software/application.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "lammps"
+            ]
+        },
+        "summary": {
+            "enum": [
+                "LAMMPS"
+            ]
+        },
+        "version": {
+            "enum": [
+                "2025.07.22.2"
+            ]
+        },
+        "build": {
+            "enum": [
+                "GNU",
+                "Intel",
+                "CUDA"
+            ]
+        },
+        "exec": {
+            "enum": [
+                "lmp"
+            ]
+        }
+    }
+}