feature/SOF 7841

dist/js/PropertyFactory.d.ts

@@ -23,7 +23,9 @@ import WavefunctionAmplitudeProperty from "./properties/non-scalar/WavefunctionA
 import WorkflowProperty from "./properties/non-scalar/WorkflowProperty";
 import TotalEnergyContributionsProperty from "./properties/object/TotalEnergyContributionsProperty";
 import FermiEnergyProperty from "./properties/scalar/FermiEnergyProperty";
+import HOMOEnergyProperty from "./properties/scalar/HOMOEnergyProperty";
 import IonizationPotentialElementalProperty from "./properties/scalar/IonizationPotentialElementalProperty";
+import LUMOEnergyProperty from "./properties/scalar/LUMOEnergyProperty";
 import PressureProperty from "./properties/scalar/PressureProperty";
 import ReactionEnergyBarrierProperty from "./properties/scalar/ReactionEnergyBarrierProperty";
 import SurfaceEnergyProperty from "./properties/scalar/SurfaceEnergyProperty";
@@ -48,7 +50,7 @@ export default class PropertyFactory {
     static getScalarPropertyNames(): PropertyName[];
     static getNonScalarPropertyNames(): PropertyName[];
     private static filterPropertyNames;
-    static createProperty(config: AnyProperty): AveragePotentialProfileProperty | BandGapsProperty | BandStructureProperty | ChargeDensityProfileProperty | ConvergenceElectronicProperty | ConvergenceIonicProperty | DensityOfStatesProperty | DielectricTensorProperty | FileContentProperty | FinalStructureProperty | HubbardUProperty | HubbardVNNProperty | HubbardVProperty | IsRelaxedProperty | JupyterNotebookEndpointProperty | PhononDispersionsProperty | PhononDOSProperty | PotentialProfileProperty | ReactionEnergyProfileProperty | WavefunctionAmplitudeProperty | WorkflowProperty | TotalEnergyContributionsProperty | FermiEnergyProperty | IonizationPotentialElementalProperty | PressureProperty | ReactionEnergyBarrierProperty | SurfaceEnergyProperty | TotalEnergyProperty | TotalForcesProperty | ValenceBandOffsetProperty | ZeroPointEnergyProperty | AtomicForcesProperty | MagneticMomentsProperty | StressTensorProperty;
+    static createProperty(config: AnyProperty): AveragePotentialProfileProperty | BandGapsProperty | BandStructureProperty | ChargeDensityProfileProperty | ConvergenceElectronicProperty | ConvergenceIonicProperty | DensityOfStatesProperty | DielectricTensorProperty | FileContentProperty | FinalStructureProperty | HubbardUProperty | HubbardVNNProperty | HubbardVProperty | IsRelaxedProperty | JupyterNotebookEndpointProperty | PhononDispersionsProperty | PhononDOSProperty | PotentialProfileProperty | ReactionEnergyProfileProperty | WavefunctionAmplitudeProperty | WorkflowProperty | TotalEnergyContributionsProperty | FermiEnergyProperty | HOMOEnergyProperty | IonizationPotentialElementalProperty | LUMOEnergyProperty | PressureProperty | ReactionEnergyBarrierProperty | SurfaceEnergyProperty | TotalEnergyProperty | TotalForcesProperty | ValenceBandOffsetProperty | ZeroPointEnergyProperty | AtomicForcesProperty | MagneticMomentsProperty | StressTensorProperty;
     static createMetaProperty(config: AnyMetaProperty): MetaProperty;
     static createProtoProperty(config: AnyProtoProperty): AtomicConstraintsProperty | BoundaryConditionsProperty;
 }

dist/js/PropertyFactory.js

@@ -27,7 +27,9 @@ const WavefunctionAmplitudeProperty_1 = __importDefault(require("./properties/no
 const WorkflowProperty_1 = __importDefault(require("./properties/non-scalar/WorkflowProperty"));
 const TotalEnergyContributionsProperty_1 = __importDefault(require("./properties/object/TotalEnergyContributionsProperty"));
 const FermiEnergyProperty_1 = __importDefault(require("./properties/scalar/FermiEnergyProperty"));
+const HOMOEnergyProperty_1 = __importDefault(require("./properties/scalar/HOMOEnergyProperty"));
 const IonizationPotentialElementalProperty_1 = __importDefault(require("./properties/scalar/IonizationPotentialElementalProperty"));
+const LUMOEnergyProperty_1 = __importDefault(require("./properties/scalar/LUMOEnergyProperty"));
 const PressureProperty_1 = __importDefault(require("./properties/scalar/PressureProperty"));
 const ReactionEnergyBarrierProperty_1 = __importDefault(require("./properties/scalar/ReactionEnergyBarrierProperty"));
 const SurfaceEnergyProperty_1 = __importDefault(require("./properties/scalar/SurfaceEnergyProperty"));
@@ -45,6 +47,8 @@ const PROPERTY_CLASS_MAP = {
     [PressureProperty_1.default.propertyName]: PressureProperty_1.default,
     [TotalForceProperty_1.default.propertyName]: TotalForceProperty_1.default,
     [TotalEnergyProperty_1.default.propertyName]: TotalEnergyProperty_1.default,
+    [HOMOEnergyProperty_1.default.propertyName]: HOMOEnergyProperty_1.default,
+    [LUMOEnergyProperty_1.default.propertyName]: LUMOEnergyProperty_1.default,
     [SurfaceEnergyProperty_1.default.propertyName]: SurfaceEnergyProperty_1.default,
     [ConvergenceElectronicProperty_1.default.propertyName]: ConvergenceElectronicProperty_1.default,
     [ConvergenceIonicProperty_1.default.propertyName]: ConvergenceIonicProperty_1.default,

dist/js/generated/HOMOEnergyPropertySchemaMixin.d.ts

@@ -0,0 +1,5 @@
+import type { InMemoryEntity } from "@mat3ra/code/dist/js/entity";
+import type { HOMOEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
+export type HOMOEnergyPropertySchemaMixin = Omit<HOMOEnergyPropertySchema, "_id" | "slug" | "systemName" | "schemaVersion">;
+export type HOMOEnergyPropertyInMemoryEntity = InMemoryEntity & HOMOEnergyPropertySchemaMixin;
+export declare function hOMOEnergyPropertySchemaMixin(item: InMemoryEntity): void;

dist/js/generated/HOMOEnergyPropertySchemaMixin.js

@@ -0,0 +1,18 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.hOMOEnergyPropertySchemaMixin = hOMOEnergyPropertySchemaMixin;
+function hOMOEnergyPropertySchemaMixin(item) {
+    // @ts-expect-error
+    const properties = {
+        get name() {
+            return this.requiredProp("name");
+        },
+        get units() {
+            return this.requiredProp("units");
+        },
+        get value() {
+            return this.requiredProp("value");
+        },
+    };
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

dist/js/generated/LUMOEnergyPropertySchemaMixin.d.ts

@@ -0,0 +1,5 @@
+import type { InMemoryEntity } from "@mat3ra/code/dist/js/entity";
+import type { LUMOEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
+export type LUMOEnergyPropertySchemaMixin = Omit<LUMOEnergyPropertySchema, "_id" | "slug" | "systemName" | "schemaVersion">;
+export type LUMOEnergyPropertyInMemoryEntity = InMemoryEntity & LUMOEnergyPropertySchemaMixin;
+export declare function lUMOEnergyPropertySchemaMixin(item: InMemoryEntity): void;

dist/js/generated/LUMOEnergyPropertySchemaMixin.js

@@ -0,0 +1,18 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.lUMOEnergyPropertySchemaMixin = lUMOEnergyPropertySchemaMixin;
+function lUMOEnergyPropertySchemaMixin(item) {
+    // @ts-expect-error
+    const properties = {
+        get name() {
+            return this.requiredProp("name");
+        },
+        get units() {
+            return this.requiredProp("units");
+        },
+        get value() {
+            return this.requiredProp("value");
+        },
+    };
+    Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
+}

dist/js/index.d.ts

@@ -10,6 +10,8 @@ export { default as PressureProperty } from "./properties/scalar/PressurePropert
 export { default as ReactionEnergyBarrierProperty } from "./properties/scalar/ReactionEnergyBarrierProperty";
 export { default as SurfaceEnergyProperty } from "./properties/scalar/SurfaceEnergyProperty";
 export { default as TotalEnergyProperty } from "./properties/scalar/TotalEnergyProperty";
+export { default as HOMOEnergyProperty } from "./properties/scalar/HOMOEnergyProperty";
+export { default as LUMOEnergyProperty } from "./properties/scalar/LUMOEnergyProperty";
 export { default as BandStructureProperty } from "./properties/non-scalar/BandStructureProperty";
 export { default as ChargeDensityProfileProperty } from "./properties/non-scalar/ChargeDensityProfileProperty";
 export { default as PotentialProfileProperty } from "./properties/non-scalar/PotentialProfileProperty";

dist/js/index.js

@@ -17,7 +17,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.metaPropertyHolderMixin = exports.propertyHolderMixin = exports.protoPropertyHolderMixin = exports.ReactionEnergyProfileProperty = exports.WavefunctionAmplitudeProperty = exports.PotentialProfileProperty = exports.ChargeDensityProfileProperty = exports.BandStructureProperty = exports.TotalEnergyProperty = exports.SurfaceEnergyProperty = exports.ReactionEnergyBarrierProperty = exports.PressureProperty = exports.IsRelaxedProperty = exports.BandGapsProperty = exports.FinalStructureProperty = exports.PseudopotentialMetaProperty = exports.MetaProperty = exports.Property = exports.PropertyType = exports.PropertyName = exports.PropertyFactory = void 0;
+exports.metaPropertyHolderMixin = exports.propertyHolderMixin = exports.protoPropertyHolderMixin = exports.ReactionEnergyProfileProperty = exports.WavefunctionAmplitudeProperty = exports.PotentialProfileProperty = exports.ChargeDensityProfileProperty = exports.BandStructureProperty = exports.LUMOEnergyProperty = exports.HOMOEnergyProperty = exports.TotalEnergyProperty = exports.SurfaceEnergyProperty = exports.ReactionEnergyBarrierProperty = exports.PressureProperty = exports.IsRelaxedProperty = exports.BandGapsProperty = exports.FinalStructureProperty = exports.PseudopotentialMetaProperty = exports.MetaProperty = exports.Property = exports.PropertyType = exports.PropertyName = exports.PropertyFactory = void 0;
 var PropertyFactory_1 = require("./PropertyFactory");
 Object.defineProperty(exports, "PropertyFactory", { enumerable: true, get: function () { return __importDefault(PropertyFactory_1).default; } });
 var settings_1 = require("./settings");
@@ -43,6 +43,10 @@ var SurfaceEnergyProperty_1 = require("./properties/scalar/SurfaceEnergyProperty
 Object.defineProperty(exports, "SurfaceEnergyProperty", { enumerable: true, get: function () { return __importDefault(SurfaceEnergyProperty_1).default; } });
 var TotalEnergyProperty_1 = require("./properties/scalar/TotalEnergyProperty");
 Object.defineProperty(exports, "TotalEnergyProperty", { enumerable: true, get: function () { return __importDefault(TotalEnergyProperty_1).default; } });
+var HOMOEnergyProperty_1 = require("./properties/scalar/HOMOEnergyProperty");
+Object.defineProperty(exports, "HOMOEnergyProperty", { enumerable: true, get: function () { return __importDefault(HOMOEnergyProperty_1).default; } });
+var LUMOEnergyProperty_1 = require("./properties/scalar/LUMOEnergyProperty");
+Object.defineProperty(exports, "LUMOEnergyProperty", { enumerable: true, get: function () { return __importDefault(LUMOEnergyProperty_1).default; } });
 var BandStructureProperty_1 = require("./properties/non-scalar/BandStructureProperty");
 Object.defineProperty(exports, "BandStructureProperty", { enumerable: true, get: function () { return __importDefault(BandStructureProperty_1).default; } });
 var ChargeDensityProfileProperty_1 = require("./properties/non-scalar/ChargeDensityProfileProperty");

dist/js/properties/scalar/HOMOEnergyProperty.d.ts

@@ -0,0 +1,15 @@
+import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
+import type { HOMOEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
+import { HOMOEnergyPropertySchemaMixin } from "../../generated/HOMOEnergyPropertySchemaMixin";
+import Property from "../../Property";
+import { PropertyName, PropertyType } from "../../settings";
+type Schema = HOMOEnergyPropertySchema;
+type Base = typeof Property<Schema> & Constructor<HOMOEnergyPropertySchemaMixin>;
+declare const HOMOEnergyProperty_base: Base;
+export default class HOMOEnergyProperty extends HOMOEnergyProperty_base implements Schema {
+    static readonly isRefined = true;
+    static readonly propertyName = PropertyName.homo_energy;
+    static readonly propertyType = PropertyType.scalar;
+    constructor(config: Omit<Schema, "name">);
+}
+export {};

dist/js/properties/scalar/HOMOEnergyProperty.js

@@ -0,0 +1,18 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+const HOMOEnergyPropertySchemaMixin_1 = require("../../generated/HOMOEnergyPropertySchemaMixin");
+const Property_1 = __importDefault(require("../../Property"));
+const settings_1 = require("../../settings");
+class HOMOEnergyProperty extends Property_1.default {
+    constructor(config) {
+        super({ ...config, name: HOMOEnergyProperty.propertyName });
+    }
+}
+HOMOEnergyProperty.isRefined = true;
+HOMOEnergyProperty.propertyName = settings_1.PropertyName.homo_energy;
+HOMOEnergyProperty.propertyType = settings_1.PropertyType.scalar;
+exports.default = HOMOEnergyProperty;
+(0, HOMOEnergyPropertySchemaMixin_1.hOMOEnergyPropertySchemaMixin)(HOMOEnergyProperty.prototype);

dist/js/properties/scalar/LUMOEnergyProperty.d.ts

@@ -0,0 +1,15 @@
+import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
+import type { LUMOEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
+import { LUMOEnergyPropertySchemaMixin } from "../../generated/LUMOEnergyPropertySchemaMixin";
+import Property from "../../Property";
+import { PropertyName, PropertyType } from "../../settings";
+type Schema = LUMOEnergyPropertySchema;
+type Base = typeof Property<Schema> & Constructor<LUMOEnergyPropertySchemaMixin>;
+declare const LUMOEnergyProperty_base: Base;
+export default class LUMOEnergyProperty extends LUMOEnergyProperty_base implements Schema {
+    static readonly isRefined = true;
+    static readonly propertyName = PropertyName.lumo_energy;
+    static readonly propertyType = PropertyType.scalar;
+    constructor(config: Omit<Schema, "name">);
+}
+export {};

dist/js/properties/scalar/LUMOEnergyProperty.js

@@ -0,0 +1,18 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+const LUMOEnergyPropertySchemaMixin_1 = require("../../generated/LUMOEnergyPropertySchemaMixin");
+const Property_1 = __importDefault(require("../../Property"));
+const settings_1 = require("../../settings");
+class LUMOEnergyProperty extends Property_1.default {
+    constructor(config) {
+        super({ ...config, name: LUMOEnergyProperty.propertyName });
+    }
+}
+LUMOEnergyProperty.isRefined = true;
+LUMOEnergyProperty.propertyName = settings_1.PropertyName.lumo_energy;
+LUMOEnergyProperty.propertyType = settings_1.PropertyType.scalar;
+exports.default = LUMOEnergyProperty;
+(0, LUMOEnergyPropertySchemaMixin_1.lUMOEnergyPropertySchemaMixin)(LUMOEnergyProperty.prototype);

dist/js/settings.d.ts

@@ -12,6 +12,8 @@ export declare enum PropertyName {
     pressure = "pressure",
     total_force = "total_force",
     total_energy = "total_energy",
+    homo_energy = "homo_energy",
+    lumo_energy = "lumo_energy",
     surface_energy = "surface_energy",
     convergence_electronic = "convergence_electronic",
     convergence_ionic = "convergence_ionic",

dist/js/settings.js

@@ -20,6 +20,8 @@ var PropertyName;
     PropertyName["pressure"] = "pressure";
     PropertyName["total_force"] = "total_force";
     PropertyName["total_energy"] = "total_energy";
+    PropertyName["homo_energy"] = "homo_energy";
+    PropertyName["lumo_energy"] = "lumo_energy";
     PropertyName["surface_energy"] = "surface_energy";
     PropertyName["convergence_electronic"] = "convergence_electronic";
     PropertyName["convergence_ionic"] = "convergence_ionic";