feature/SOF 7842

dist/js/PropertyFactory.d.ts

@@ -29,6 +29,8 @@ import LUMOEnergyProperty from "./properties/scalar/LUMOEnergyProperty";
 import PressureProperty from "./properties/scalar/PressureProperty";
 import ReactionEnergyBarrierProperty from "./properties/scalar/ReactionEnergyBarrierProperty";
 import SurfaceEnergyProperty from "./properties/scalar/SurfaceEnergyProperty";
+import ThermalCorrectionToEnergyProperty from "./properties/scalar/ThermalCorrectionToEnergyProperty";
+import ThermalCorrectionToEnthalpyProperty from "./properties/scalar/ThermalCorrectionToEnthalpyProperty";
 import TotalEnergyProperty from "./properties/scalar/TotalEnergyProperty";
 import TotalForcesProperty from "./properties/scalar/TotalForceProperty";
 import ValenceBandOffsetProperty from "./properties/scalar/ValenceBandOffsetProperty";
@@ -50,7 +52,7 @@ 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 | HOMOEnergyProperty | IonizationPotentialElementalProperty | LUMOEnergyProperty | 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 | ThermalCorrectionToEnergyProperty | ThermalCorrectionToEnthalpyProperty | TotalEnergyProperty | TotalForcesProperty | ValenceBandOffsetProperty | ZeroPointEnergyProperty | AtomicForcesProperty | MagneticMomentsProperty | StressTensorProperty;
     static createMetaProperty(config: AnyMetaProperty): MetaProperty;
     static createProtoProperty(config: AnyProtoProperty): AtomicConstraintsProperty | BoundaryConditionsProperty;
 }

dist/js/PropertyFactory.js

@@ -33,6 +33,8 @@ const LUMOEnergyProperty_1 = __importDefault(require("./properties/scalar/LUMOEn
 const PressureProperty_1 = __importDefault(require("./properties/scalar/PressureProperty"));
 const ReactionEnergyBarrierProperty_1 = __importDefault(require("./properties/scalar/ReactionEnergyBarrierProperty"));
 const SurfaceEnergyProperty_1 = __importDefault(require("./properties/scalar/SurfaceEnergyProperty"));
+const ThermalCorrectionToEnergyProperty_1 = __importDefault(require("./properties/scalar/ThermalCorrectionToEnergyProperty"));
+const ThermalCorrectionToEnthalpyProperty_1 = __importDefault(require("./properties/scalar/ThermalCorrectionToEnthalpyProperty"));
 const TotalEnergyProperty_1 = __importDefault(require("./properties/scalar/TotalEnergyProperty"));
 const TotalForceProperty_1 = __importDefault(require("./properties/scalar/TotalForceProperty"));
 const ValenceBandOffsetProperty_1 = __importDefault(require("./properties/scalar/ValenceBandOffsetProperty"));
@@ -53,6 +55,8 @@ const PROPERTY_CLASS_MAP = {
     [ConvergenceElectronicProperty_1.default.propertyName]: ConvergenceElectronicProperty_1.default,
     [ConvergenceIonicProperty_1.default.propertyName]: ConvergenceIonicProperty_1.default,
     [FermiEnergyProperty_1.default.propertyName]: FermiEnergyProperty_1.default,
+    [ThermalCorrectionToEnergyProperty_1.default.propertyName]: ThermalCorrectionToEnergyProperty_1.default,
+    [ThermalCorrectionToEnthalpyProperty_1.default.propertyName]: ThermalCorrectionToEnthalpyProperty_1.default,
     [ZeroPointEnergyProperty_1.default.propertyName]: ZeroPointEnergyProperty_1.default,
     [TotalEnergyContributionsProperty_1.default.propertyName]: TotalEnergyContributionsProperty_1.default,
     [AtomicForcesProperty_1.default.propertyName]: AtomicForcesProperty_1.default,

dist/js/generated/ThermalCorrectionToEnergyPropertySchemaMixin.d.ts

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

dist/js/generated/ThermalCorrectionToEnergyPropertySchemaMixin.js

@@ -0,0 +1,18 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.thermalCorrectionToEnergyPropertySchemaMixin = thermalCorrectionToEnergyPropertySchemaMixin;
+function thermalCorrectionToEnergyPropertySchemaMixin(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/ThermalCorrectionToEnthalpyPropertySchemaMixin.d.ts

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

dist/js/generated/ThermalCorrectionToEnthalpyPropertySchemaMixin.js

@@ -0,0 +1,18 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.thermalCorrectionToEnthalpyPropertySchemaMixin = thermalCorrectionToEnthalpyPropertySchemaMixin;
+function thermalCorrectionToEnthalpyPropertySchemaMixin(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/WorkflowPropertySchemaMixin.js

@@ -19,9 +19,18 @@ function workflowPropertySchemaMixin(item) {
         get isUsingDataset() {
             return this.prop("isUsingDataset");
         },
+        get isMultiMaterial() {
+            return this.prop("isMultiMaterial");
+        },
         get workflows() {
             return this.prop("workflows");
         },
+        get application() {
+            return this.prop("application");
+        },
+        get tags() {
+            return this.prop("tags");
+        },
         get isDefault() {
             return this.prop("isDefault");
         },

dist/js/index.d.ts

@@ -12,6 +12,8 @@ export { default as SurfaceEnergyProperty } from "./properties/scalar/SurfaceEne
 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 ThermalCorrectionToEnergyProperty } from "./properties/scalar/ThermalCorrectionToEnergyProperty";
+export { default as ThermalCorrectionToEnthalpyProperty } from "./properties/scalar/ThermalCorrectionToEnthalpyProperty";
 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.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;
+exports.metaPropertyHolderMixin = exports.propertyHolderMixin = exports.protoPropertyHolderMixin = exports.ReactionEnergyProfileProperty = exports.WavefunctionAmplitudeProperty = exports.PotentialProfileProperty = exports.ChargeDensityProfileProperty = exports.BandStructureProperty = exports.ThermalCorrectionToEnthalpyProperty = exports.ThermalCorrectionToEnergyProperty = 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");
@@ -47,6 +47,10 @@ 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 ThermalCorrectionToEnergyProperty_1 = require("./properties/scalar/ThermalCorrectionToEnergyProperty");
+Object.defineProperty(exports, "ThermalCorrectionToEnergyProperty", { enumerable: true, get: function () { return __importDefault(ThermalCorrectionToEnergyProperty_1).default; } });
+var ThermalCorrectionToEnthalpyProperty_1 = require("./properties/scalar/ThermalCorrectionToEnthalpyProperty");
+Object.defineProperty(exports, "ThermalCorrectionToEnthalpyProperty", { enumerable: true, get: function () { return __importDefault(ThermalCorrectionToEnthalpyProperty_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/non-scalar/BandGapsProperty.d.ts

@@ -20,7 +20,7 @@ export default class BandGapsProperty extends BandGapsProperty_base implements S
             eigenvalueValence?: number;
             spin?: number;
             type?: "direct" | "indirect" | undefined;
-            units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
+            units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
             value?: number | undefined;
         };
         slug: string;
@@ -33,7 +33,7 @@ export default class BandGapsProperty extends BandGapsProperty_base implements S
             eigenvalueValence?: number;
             spin?: number;
             type: "direct" | "indirect";
-            units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
+            units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
             value: number;
         }[];
         eigenvalues?: {

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

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

dist/js/properties/scalar/ThermalCorrectionToEnergyProperty.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 ThermalCorrectionToEnergyPropertySchemaMixin_1 = require("../../generated/ThermalCorrectionToEnergyPropertySchemaMixin");
+const Property_1 = __importDefault(require("../../Property"));
+const settings_1 = require("../../settings");
+class ThermalCorrectionToEnergyProperty extends Property_1.default {
+    constructor(config) {
+        super({ ...config, name: ThermalCorrectionToEnergyProperty.propertyName });
+    }
+}
+ThermalCorrectionToEnergyProperty.propertyType = settings_1.PropertyType.scalar;
+ThermalCorrectionToEnergyProperty.propertyName = settings_1.PropertyName.thermal_correction_to_energy;
+ThermalCorrectionToEnergyProperty.isRefined = true;
+exports.default = ThermalCorrectionToEnergyProperty;
+(0, ThermalCorrectionToEnergyPropertySchemaMixin_1.thermalCorrectionToEnergyPropertySchemaMixin)(ThermalCorrectionToEnergyProperty.prototype);

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

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

dist/js/properties/scalar/ThermalCorrectionToEnthalpyProperty.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 ThermalCorrectionToEnthalpyPropertySchemaMixin_1 = require("../../generated/ThermalCorrectionToEnthalpyPropertySchemaMixin");
+const Property_1 = __importDefault(require("../../Property"));
+const settings_1 = require("../../settings");
+class ThermalCorrectionToEnthalpyProperty extends Property_1.default {
+    constructor(config) {
+        super({ ...config, name: ThermalCorrectionToEnthalpyProperty.propertyName });
+    }
+}
+ThermalCorrectionToEnthalpyProperty.propertyType = settings_1.PropertyType.scalar;
+ThermalCorrectionToEnthalpyProperty.propertyName = settings_1.PropertyName.thermal_correction_to_enthalpy;
+ThermalCorrectionToEnthalpyProperty.isRefined = true;
+exports.default = ThermalCorrectionToEnthalpyProperty;
+(0, ThermalCorrectionToEnthalpyPropertySchemaMixin_1.thermalCorrectionToEnthalpyPropertySchemaMixin)(ThermalCorrectionToEnthalpyProperty.prototype);

dist/js/settings.d.ts

@@ -19,6 +19,8 @@ export declare enum PropertyName {
     convergence_ionic = "convergence_ionic",
     fermi_energy = "fermi_energy",
     zero_point_energy = "zero_point_energy",
+    thermal_correction_to_energy = "thermal_correction_to_energy",
+    thermal_correction_to_enthalpy = "thermal_correction_to_enthalpy",
     total_energy_contributions = "total_energy_contributions",
     atomic_forces = "atomic_forces",
     atomic_constraints = "atomic_constraints",

dist/js/settings.js

@@ -27,6 +27,8 @@ var PropertyName;
     PropertyName["convergence_ionic"] = "convergence_ionic";
     PropertyName["fermi_energy"] = "fermi_energy";
     PropertyName["zero_point_energy"] = "zero_point_energy";
+    PropertyName["thermal_correction_to_energy"] = "thermal_correction_to_energy";
+    PropertyName["thermal_correction_to_enthalpy"] = "thermal_correction_to_enthalpy";
     PropertyName["total_energy_contributions"] = "total_energy_contributions";
     PropertyName["atomic_forces"] = "atomic_forces";
     PropertyName["atomic_constraints"] = "atomic_constraints";