@mat3ra/prode 2026.3.25-0 → 2026.3.30-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/PropertyFactory.d.ts +3 -1
- package/dist/js/PropertyFactory.js +4 -0
- package/dist/js/generated/ThermalCorrectionToEnergyPropertySchemaMixin.d.ts +5 -0
- package/dist/js/generated/ThermalCorrectionToEnergyPropertySchemaMixin.js +18 -0
- package/dist/js/generated/ThermalCorrectionToEnthalpyPropertySchemaMixin.d.ts +5 -0
- package/dist/js/generated/ThermalCorrectionToEnthalpyPropertySchemaMixin.js +18 -0
- package/dist/js/generated/WorkflowPropertySchemaMixin.js +9 -0
- package/dist/js/index.d.ts +2 -0
- package/dist/js/index.js +5 -1
- package/dist/js/properties/non-scalar/BandGapsProperty.d.ts +2 -2
- package/dist/js/properties/scalar/ThermalCorrectionToEnergyProperty.d.ts +15 -0
- package/dist/js/properties/scalar/ThermalCorrectionToEnergyProperty.js +18 -0
- package/dist/js/properties/scalar/ThermalCorrectionToEnthalpyProperty.d.ts +15 -0
- package/dist/js/properties/scalar/ThermalCorrectionToEnthalpyProperty.js +18 -0
- package/dist/js/settings.d.ts +2 -0
- package/dist/js/settings.js +2 -0
- package/package.json +2 -2
- package/src/js/PropertyFactory.ts +6 -0
- package/src/js/generated/ThermalCorrectionToEnergyPropertySchemaMixin.ts +27 -0
- package/src/js/generated/ThermalCorrectionToEnthalpyPropertySchemaMixin.ts +27 -0
- package/src/js/generated/WorkflowPropertySchemaMixin.ts +9 -0
- package/src/js/index.ts +2 -0
- package/src/js/properties/scalar/ThermalCorrectionToEnergyProperty.ts +27 -0
- package/src/js/properties/scalar/ThermalCorrectionToEnthalpyProperty.ts +27 -0
- package/src/js/settings.ts +2 -0
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@@ -29,6 +29,8 @@ import LUMOEnergyProperty from "./properties/scalar/LUMOEnergyProperty";
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import PressureProperty from "./properties/scalar/PressureProperty";
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import ReactionEnergyBarrierProperty from "./properties/scalar/ReactionEnergyBarrierProperty";
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import SurfaceEnergyProperty from "./properties/scalar/SurfaceEnergyProperty";
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import ThermalCorrectionToEnergyProperty from "./properties/scalar/ThermalCorrectionToEnergyProperty";
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import ThermalCorrectionToEnthalpyProperty from "./properties/scalar/ThermalCorrectionToEnthalpyProperty";
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import TotalEnergyProperty from "./properties/scalar/TotalEnergyProperty";
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import TotalForcesProperty from "./properties/scalar/TotalForceProperty";
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import ValenceBandOffsetProperty from "./properties/scalar/ValenceBandOffsetProperty";
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@@ -50,7 +52,7 @@ export default class PropertyFactory {
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static getScalarPropertyNames(): PropertyName[];
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static getNonScalarPropertyNames(): PropertyName[];
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private static filterPropertyNames;
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-
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;
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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;
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static createMetaProperty(config: AnyMetaProperty): MetaProperty;
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static createProtoProperty(config: AnyProtoProperty): AtomicConstraintsProperty | BoundaryConditionsProperty;
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}
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@@ -33,6 +33,8 @@ const LUMOEnergyProperty_1 = __importDefault(require("./properties/scalar/LUMOEn
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const PressureProperty_1 = __importDefault(require("./properties/scalar/PressureProperty"));
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const ReactionEnergyBarrierProperty_1 = __importDefault(require("./properties/scalar/ReactionEnergyBarrierProperty"));
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const SurfaceEnergyProperty_1 = __importDefault(require("./properties/scalar/SurfaceEnergyProperty"));
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const ThermalCorrectionToEnergyProperty_1 = __importDefault(require("./properties/scalar/ThermalCorrectionToEnergyProperty"));
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const ThermalCorrectionToEnthalpyProperty_1 = __importDefault(require("./properties/scalar/ThermalCorrectionToEnthalpyProperty"));
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const TotalEnergyProperty_1 = __importDefault(require("./properties/scalar/TotalEnergyProperty"));
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const TotalForceProperty_1 = __importDefault(require("./properties/scalar/TotalForceProperty"));
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const ValenceBandOffsetProperty_1 = __importDefault(require("./properties/scalar/ValenceBandOffsetProperty"));
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@@ -53,6 +55,8 @@ const PROPERTY_CLASS_MAP = {
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[ConvergenceElectronicProperty_1.default.propertyName]: ConvergenceElectronicProperty_1.default,
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[ConvergenceIonicProperty_1.default.propertyName]: ConvergenceIonicProperty_1.default,
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[FermiEnergyProperty_1.default.propertyName]: FermiEnergyProperty_1.default,
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[ThermalCorrectionToEnergyProperty_1.default.propertyName]: ThermalCorrectionToEnergyProperty_1.default,
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[ThermalCorrectionToEnthalpyProperty_1.default.propertyName]: ThermalCorrectionToEnthalpyProperty_1.default,
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[ZeroPointEnergyProperty_1.default.propertyName]: ZeroPointEnergyProperty_1.default,
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[TotalEnergyContributionsProperty_1.default.propertyName]: TotalEnergyContributionsProperty_1.default,
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[AtomicForcesProperty_1.default.propertyName]: AtomicForcesProperty_1.default,
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@@ -0,0 +1,5 @@
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import type { InMemoryEntity } from "@mat3ra/code/dist/js/entity";
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import type { ThermalCorrectionToEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
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export type ThermalCorrectionToEnergyPropertySchemaMixin = Omit<ThermalCorrectionToEnergyPropertySchema, "_id" | "slug" | "systemName" | "schemaVersion">;
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export type ThermalCorrectionToEnergyPropertyInMemoryEntity = InMemoryEntity & ThermalCorrectionToEnergyPropertySchemaMixin;
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export declare function thermalCorrectionToEnergyPropertySchemaMixin(item: InMemoryEntity): void;
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@@ -0,0 +1,18 @@
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.thermalCorrectionToEnergyPropertySchemaMixin = thermalCorrectionToEnergyPropertySchemaMixin;
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function thermalCorrectionToEnergyPropertySchemaMixin(item) {
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// @ts-expect-error
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const properties = {
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get name() {
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return this.requiredProp("name");
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},
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get units() {
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return this.requiredProp("units");
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},
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get value() {
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return this.requiredProp("value");
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},
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};
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Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
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}
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@@ -0,0 +1,5 @@
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import type { InMemoryEntity } from "@mat3ra/code/dist/js/entity";
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import type { ThermalCorrectionToEnthalpyPropertySchema } from "@mat3ra/esse/dist/js/types";
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export type ThermalCorrectionToEnthalpyPropertySchemaMixin = Omit<ThermalCorrectionToEnthalpyPropertySchema, "_id" | "slug" | "systemName" | "schemaVersion">;
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export type ThermalCorrectionToEnthalpyPropertyInMemoryEntity = InMemoryEntity & ThermalCorrectionToEnthalpyPropertySchemaMixin;
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export declare function thermalCorrectionToEnthalpyPropertySchemaMixin(item: InMemoryEntity): void;
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@@ -0,0 +1,18 @@
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.thermalCorrectionToEnthalpyPropertySchemaMixin = thermalCorrectionToEnthalpyPropertySchemaMixin;
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function thermalCorrectionToEnthalpyPropertySchemaMixin(item) {
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// @ts-expect-error
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const properties = {
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get name() {
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return this.requiredProp("name");
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},
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get units() {
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return this.requiredProp("units");
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},
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get value() {
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return this.requiredProp("value");
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},
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};
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Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
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}
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@@ -19,9 +19,18 @@ function workflowPropertySchemaMixin(item) {
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get isUsingDataset() {
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return this.prop("isUsingDataset");
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},
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get isMultiMaterial() {
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return this.prop("isMultiMaterial");
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},
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get workflows() {
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return this.prop("workflows");
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},
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get application() {
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return this.prop("application");
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},
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get tags() {
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return this.prop("tags");
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},
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get isDefault() {
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return this.prop("isDefault");
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},
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package/dist/js/index.d.ts
CHANGED
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@@ -12,6 +12,8 @@ export { default as SurfaceEnergyProperty } from "./properties/scalar/SurfaceEne
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export { default as TotalEnergyProperty } from "./properties/scalar/TotalEnergyProperty";
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export { default as HOMOEnergyProperty } from "./properties/scalar/HOMOEnergyProperty";
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export { default as LUMOEnergyProperty } from "./properties/scalar/LUMOEnergyProperty";
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export { default as ThermalCorrectionToEnergyProperty } from "./properties/scalar/ThermalCorrectionToEnergyProperty";
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export { default as ThermalCorrectionToEnthalpyProperty } from "./properties/scalar/ThermalCorrectionToEnthalpyProperty";
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export { default as BandStructureProperty } from "./properties/non-scalar/BandStructureProperty";
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export { default as ChargeDensityProfileProperty } from "./properties/non-scalar/ChargeDensityProfileProperty";
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export { default as PotentialProfileProperty } from "./properties/non-scalar/PotentialProfileProperty";
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package/dist/js/index.js
CHANGED
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@@ -17,7 +17,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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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;
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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;
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var PropertyFactory_1 = require("./PropertyFactory");
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Object.defineProperty(exports, "PropertyFactory", { enumerable: true, get: function () { return __importDefault(PropertyFactory_1).default; } });
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var settings_1 = require("./settings");
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@@ -47,6 +47,10 @@ var HOMOEnergyProperty_1 = require("./properties/scalar/HOMOEnergyProperty");
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Object.defineProperty(exports, "HOMOEnergyProperty", { enumerable: true, get: function () { return __importDefault(HOMOEnergyProperty_1).default; } });
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var LUMOEnergyProperty_1 = require("./properties/scalar/LUMOEnergyProperty");
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Object.defineProperty(exports, "LUMOEnergyProperty", { enumerable: true, get: function () { return __importDefault(LUMOEnergyProperty_1).default; } });
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var ThermalCorrectionToEnergyProperty_1 = require("./properties/scalar/ThermalCorrectionToEnergyProperty");
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Object.defineProperty(exports, "ThermalCorrectionToEnergyProperty", { enumerable: true, get: function () { return __importDefault(ThermalCorrectionToEnergyProperty_1).default; } });
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var ThermalCorrectionToEnthalpyProperty_1 = require("./properties/scalar/ThermalCorrectionToEnthalpyProperty");
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Object.defineProperty(exports, "ThermalCorrectionToEnthalpyProperty", { enumerable: true, get: function () { return __importDefault(ThermalCorrectionToEnthalpyProperty_1).default; } });
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var BandStructureProperty_1 = require("./properties/non-scalar/BandStructureProperty");
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Object.defineProperty(exports, "BandStructureProperty", { enumerable: true, get: function () { return __importDefault(BandStructureProperty_1).default; } });
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var ChargeDensityProfileProperty_1 = require("./properties/non-scalar/ChargeDensityProfileProperty");
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eigenvalueValence?: number;
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spin?: number;
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type?: "direct" | "indirect" | undefined;
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units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
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units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
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value?: number | undefined;
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};
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slug: string;
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eigenvalueValence?: number;
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spin?: number;
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type: "direct" | "indirect";
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units?: "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
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units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
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value: number;
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}[];
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eigenvalues?: {
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import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
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import type { ThermalCorrectionToEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
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import { ThermalCorrectionToEnergyPropertySchemaMixin } from "../../generated/ThermalCorrectionToEnergyPropertySchemaMixin";
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import Property from "../../Property";
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import { PropertyName, PropertyType } from "../../settings";
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type Schema = ThermalCorrectionToEnergyPropertySchema;
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type Base = typeof Property<Schema> & Constructor<ThermalCorrectionToEnergyPropertySchemaMixin>;
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declare const ThermalCorrectionToEnergyProperty_base: Base;
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export default class ThermalCorrectionToEnergyProperty extends ThermalCorrectionToEnergyProperty_base implements Schema {
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static readonly propertyType = PropertyType.scalar;
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static readonly propertyName = PropertyName.thermal_correction_to_energy;
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static readonly isRefined = true;
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constructor(config: Omit<Schema, "name">);
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}
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export {};
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"use strict";
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var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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const ThermalCorrectionToEnergyPropertySchemaMixin_1 = require("../../generated/ThermalCorrectionToEnergyPropertySchemaMixin");
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const Property_1 = __importDefault(require("../../Property"));
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const settings_1 = require("../../settings");
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class ThermalCorrectionToEnergyProperty extends Property_1.default {
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constructor(config) {
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super({ ...config, name: ThermalCorrectionToEnergyProperty.propertyName });
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}
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}
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ThermalCorrectionToEnergyProperty.propertyType = settings_1.PropertyType.scalar;
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ThermalCorrectionToEnergyProperty.propertyName = settings_1.PropertyName.thermal_correction_to_energy;
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ThermalCorrectionToEnergyProperty.isRefined = true;
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exports.default = ThermalCorrectionToEnergyProperty;
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(0, ThermalCorrectionToEnergyPropertySchemaMixin_1.thermalCorrectionToEnergyPropertySchemaMixin)(ThermalCorrectionToEnergyProperty.prototype);
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import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
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import type { ThermalCorrectionToEnthalpyPropertySchema } from "@mat3ra/esse/dist/js/types";
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import { ThermalCorrectionToEnthalpyPropertySchemaMixin } from "../../generated/ThermalCorrectionToEnthalpyPropertySchemaMixin";
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import Property from "../../Property";
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import { PropertyName, PropertyType } from "../../settings";
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type Schema = ThermalCorrectionToEnthalpyPropertySchema;
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type Base = typeof Property<Schema> & Constructor<ThermalCorrectionToEnthalpyPropertySchemaMixin>;
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declare const ThermalCorrectionToEnthalpyProperty_base: Base;
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export default class ThermalCorrectionToEnthalpyProperty extends ThermalCorrectionToEnthalpyProperty_base implements Schema {
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static readonly propertyType = PropertyType.scalar;
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static readonly propertyName = PropertyName.thermal_correction_to_enthalpy;
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static readonly isRefined = true;
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constructor(config: Omit<Schema, "name">);
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}
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export {};
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"use strict";
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var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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const ThermalCorrectionToEnthalpyPropertySchemaMixin_1 = require("../../generated/ThermalCorrectionToEnthalpyPropertySchemaMixin");
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const Property_1 = __importDefault(require("../../Property"));
|
|
8
|
+
const settings_1 = require("../../settings");
|
|
9
|
+
class ThermalCorrectionToEnthalpyProperty extends Property_1.default {
|
|
10
|
+
constructor(config) {
|
|
11
|
+
super({ ...config, name: ThermalCorrectionToEnthalpyProperty.propertyName });
|
|
12
|
+
}
|
|
13
|
+
}
|
|
14
|
+
ThermalCorrectionToEnthalpyProperty.propertyType = settings_1.PropertyType.scalar;
|
|
15
|
+
ThermalCorrectionToEnthalpyProperty.propertyName = settings_1.PropertyName.thermal_correction_to_enthalpy;
|
|
16
|
+
ThermalCorrectionToEnthalpyProperty.isRefined = true;
|
|
17
|
+
exports.default = ThermalCorrectionToEnthalpyProperty;
|
|
18
|
+
(0, ThermalCorrectionToEnthalpyPropertySchemaMixin_1.thermalCorrectionToEnthalpyPropertySchemaMixin)(ThermalCorrectionToEnthalpyProperty.prototype);
|
package/dist/js/settings.d.ts
CHANGED
|
@@ -19,6 +19,8 @@ export declare enum PropertyName {
|
|
|
19
19
|
convergence_ionic = "convergence_ionic",
|
|
20
20
|
fermi_energy = "fermi_energy",
|
|
21
21
|
zero_point_energy = "zero_point_energy",
|
|
22
|
+
thermal_correction_to_energy = "thermal_correction_to_energy",
|
|
23
|
+
thermal_correction_to_enthalpy = "thermal_correction_to_enthalpy",
|
|
22
24
|
total_energy_contributions = "total_energy_contributions",
|
|
23
25
|
atomic_forces = "atomic_forces",
|
|
24
26
|
atomic_constraints = "atomic_constraints",
|
package/dist/js/settings.js
CHANGED
|
@@ -27,6 +27,8 @@ var PropertyName;
|
|
|
27
27
|
PropertyName["convergence_ionic"] = "convergence_ionic";
|
|
28
28
|
PropertyName["fermi_energy"] = "fermi_energy";
|
|
29
29
|
PropertyName["zero_point_energy"] = "zero_point_energy";
|
|
30
|
+
PropertyName["thermal_correction_to_energy"] = "thermal_correction_to_energy";
|
|
31
|
+
PropertyName["thermal_correction_to_enthalpy"] = "thermal_correction_to_enthalpy";
|
|
30
32
|
PropertyName["total_energy_contributions"] = "total_energy_contributions";
|
|
31
33
|
PropertyName["atomic_forces"] = "atomic_forces";
|
|
32
34
|
PropertyName["atomic_constraints"] = "atomic_constraints";
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "@mat3ra/prode",
|
|
3
|
-
"version": "2026.3.
|
|
3
|
+
"version": "2026.3.30-0",
|
|
4
4
|
"description": "PROperty DEfinitions",
|
|
5
5
|
"scripts": {
|
|
6
6
|
"test": "nyc --reporter=text mocha --recursive --bail",
|
|
@@ -52,7 +52,7 @@
|
|
|
52
52
|
"@babel/eslint-parser": "^7.16.3",
|
|
53
53
|
"@exabyte-io/eslint-config": "2025.5.13-0",
|
|
54
54
|
"@mat3ra/code": "2025.10.8-0",
|
|
55
|
-
"@mat3ra/esse": "2026.3.
|
|
55
|
+
"@mat3ra/esse": "2026.3.29-0",
|
|
56
56
|
"@mat3ra/made": "2025.10.7-0",
|
|
57
57
|
"@mat3ra/tsconfig": "2024.6.3-0",
|
|
58
58
|
"@typescript-eslint/eslint-plugin": "^5.9.1",
|
|
@@ -36,6 +36,8 @@ import LUMOEnergyProperty from "./properties/scalar/LUMOEnergyProperty";
|
|
|
36
36
|
import PressureProperty from "./properties/scalar/PressureProperty";
|
|
37
37
|
import ReactionEnergyBarrierProperty from "./properties/scalar/ReactionEnergyBarrierProperty";
|
|
38
38
|
import SurfaceEnergyProperty from "./properties/scalar/SurfaceEnergyProperty";
|
|
39
|
+
import ThermalCorrectionToEnergyProperty from "./properties/scalar/ThermalCorrectionToEnergyProperty";
|
|
40
|
+
import ThermalCorrectionToEnthalpyProperty from "./properties/scalar/ThermalCorrectionToEnthalpyProperty";
|
|
39
41
|
import TotalEnergyProperty from "./properties/scalar/TotalEnergyProperty";
|
|
40
42
|
import TotalForcesProperty from "./properties/scalar/TotalForceProperty";
|
|
41
43
|
import ValenceBandOffsetProperty from "./properties/scalar/ValenceBandOffsetProperty";
|
|
@@ -63,6 +65,8 @@ type PropertyClassMap = {
|
|
|
63
65
|
| Constructor<ConvergenceElectronicProperty>
|
|
64
66
|
| Constructor<ConvergenceIonicProperty>
|
|
65
67
|
| Constructor<FermiEnergyProperty>
|
|
68
|
+
| Constructor<ThermalCorrectionToEnergyProperty>
|
|
69
|
+
| Constructor<ThermalCorrectionToEnthalpyProperty>
|
|
66
70
|
| Constructor<ZeroPointEnergyProperty>
|
|
67
71
|
| Constructor<TotalEnergyContributionsProperty>
|
|
68
72
|
| Constructor<AtomicForcesProperty>
|
|
@@ -112,6 +116,8 @@ const PROPERTY_CLASS_MAP: PropertyClassMap = {
|
|
|
112
116
|
[ConvergenceElectronicProperty.propertyName]: ConvergenceElectronicProperty,
|
|
113
117
|
[ConvergenceIonicProperty.propertyName]: ConvergenceIonicProperty,
|
|
114
118
|
[FermiEnergyProperty.propertyName]: FermiEnergyProperty,
|
|
119
|
+
[ThermalCorrectionToEnergyProperty.propertyName]: ThermalCorrectionToEnergyProperty,
|
|
120
|
+
[ThermalCorrectionToEnthalpyProperty.propertyName]: ThermalCorrectionToEnthalpyProperty,
|
|
115
121
|
[ZeroPointEnergyProperty.propertyName]: ZeroPointEnergyProperty,
|
|
116
122
|
[TotalEnergyContributionsProperty.propertyName]: TotalEnergyContributionsProperty,
|
|
117
123
|
[AtomicForcesProperty.propertyName]: AtomicForcesProperty,
|
|
@@ -0,0 +1,27 @@
|
|
|
1
|
+
import type { InMemoryEntity } from "@mat3ra/code/dist/js/entity";
|
|
2
|
+
import type { ThermalCorrectionToEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
|
|
3
|
+
|
|
4
|
+
export type ThermalCorrectionToEnergyPropertySchemaMixin = Omit<
|
|
5
|
+
ThermalCorrectionToEnergyPropertySchema,
|
|
6
|
+
"_id" | "slug" | "systemName" | "schemaVersion"
|
|
7
|
+
>;
|
|
8
|
+
|
|
9
|
+
export type ThermalCorrectionToEnergyPropertyInMemoryEntity = InMemoryEntity &
|
|
10
|
+
ThermalCorrectionToEnergyPropertySchemaMixin;
|
|
11
|
+
|
|
12
|
+
export function thermalCorrectionToEnergyPropertySchemaMixin(item: InMemoryEntity) {
|
|
13
|
+
// @ts-expect-error
|
|
14
|
+
const properties: InMemoryEntity & ThermalCorrectionToEnergyPropertySchemaMixin = {
|
|
15
|
+
get name() {
|
|
16
|
+
return this.requiredProp<ThermalCorrectionToEnergyPropertySchema["name"]>("name");
|
|
17
|
+
},
|
|
18
|
+
get units() {
|
|
19
|
+
return this.requiredProp<ThermalCorrectionToEnergyPropertySchema["units"]>("units");
|
|
20
|
+
},
|
|
21
|
+
get value() {
|
|
22
|
+
return this.requiredProp<ThermalCorrectionToEnergyPropertySchema["value"]>("value");
|
|
23
|
+
},
|
|
24
|
+
};
|
|
25
|
+
|
|
26
|
+
Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
|
|
27
|
+
}
|
|
@@ -0,0 +1,27 @@
|
|
|
1
|
+
import type { InMemoryEntity } from "@mat3ra/code/dist/js/entity";
|
|
2
|
+
import type { ThermalCorrectionToEnthalpyPropertySchema } from "@mat3ra/esse/dist/js/types";
|
|
3
|
+
|
|
4
|
+
export type ThermalCorrectionToEnthalpyPropertySchemaMixin = Omit<
|
|
5
|
+
ThermalCorrectionToEnthalpyPropertySchema,
|
|
6
|
+
"_id" | "slug" | "systemName" | "schemaVersion"
|
|
7
|
+
>;
|
|
8
|
+
|
|
9
|
+
export type ThermalCorrectionToEnthalpyPropertyInMemoryEntity = InMemoryEntity &
|
|
10
|
+
ThermalCorrectionToEnthalpyPropertySchemaMixin;
|
|
11
|
+
|
|
12
|
+
export function thermalCorrectionToEnthalpyPropertySchemaMixin(item: InMemoryEntity) {
|
|
13
|
+
// @ts-expect-error
|
|
14
|
+
const properties: InMemoryEntity & ThermalCorrectionToEnthalpyPropertySchemaMixin = {
|
|
15
|
+
get name() {
|
|
16
|
+
return this.requiredProp<ThermalCorrectionToEnthalpyPropertySchema["name"]>("name");
|
|
17
|
+
},
|
|
18
|
+
get units() {
|
|
19
|
+
return this.requiredProp<ThermalCorrectionToEnthalpyPropertySchema["units"]>("units");
|
|
20
|
+
},
|
|
21
|
+
get value() {
|
|
22
|
+
return this.requiredProp<ThermalCorrectionToEnthalpyPropertySchema["value"]>("value");
|
|
23
|
+
},
|
|
24
|
+
};
|
|
25
|
+
|
|
26
|
+
Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties));
|
|
27
|
+
}
|
|
@@ -26,9 +26,18 @@ export function workflowPropertySchemaMixin(item: InMemoryEntity) {
|
|
|
26
26
|
get isUsingDataset() {
|
|
27
27
|
return this.prop<WorkflowPropertySchema["isUsingDataset"]>("isUsingDataset");
|
|
28
28
|
},
|
|
29
|
+
get isMultiMaterial() {
|
|
30
|
+
return this.prop<WorkflowPropertySchema["isMultiMaterial"]>("isMultiMaterial");
|
|
31
|
+
},
|
|
29
32
|
get workflows() {
|
|
30
33
|
return this.prop<WorkflowPropertySchema["workflows"]>("workflows");
|
|
31
34
|
},
|
|
35
|
+
get application() {
|
|
36
|
+
return this.prop<WorkflowPropertySchema["application"]>("application");
|
|
37
|
+
},
|
|
38
|
+
get tags() {
|
|
39
|
+
return this.prop<WorkflowPropertySchema["tags"]>("tags");
|
|
40
|
+
},
|
|
32
41
|
get isDefault() {
|
|
33
42
|
return this.prop<WorkflowPropertySchema["isDefault"]>("isDefault");
|
|
34
43
|
},
|
package/src/js/index.ts
CHANGED
|
@@ -12,6 +12,8 @@ export { default as SurfaceEnergyProperty } from "./properties/scalar/SurfaceEne
|
|
|
12
12
|
export { default as TotalEnergyProperty } from "./properties/scalar/TotalEnergyProperty";
|
|
13
13
|
export { default as HOMOEnergyProperty } from "./properties/scalar/HOMOEnergyProperty";
|
|
14
14
|
export { default as LUMOEnergyProperty } from "./properties/scalar/LUMOEnergyProperty";
|
|
15
|
+
export { default as ThermalCorrectionToEnergyProperty } from "./properties/scalar/ThermalCorrectionToEnergyProperty";
|
|
16
|
+
export { default as ThermalCorrectionToEnthalpyProperty } from "./properties/scalar/ThermalCorrectionToEnthalpyProperty";
|
|
15
17
|
export { default as BandStructureProperty } from "./properties/non-scalar/BandStructureProperty";
|
|
16
18
|
export { default as ChargeDensityProfileProperty } from "./properties/non-scalar/ChargeDensityProfileProperty";
|
|
17
19
|
export { default as PotentialProfileProperty } from "./properties/non-scalar/PotentialProfileProperty";
|
|
@@ -0,0 +1,27 @@
|
|
|
1
|
+
import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
|
|
2
|
+
import type { ThermalCorrectionToEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
|
|
3
|
+
|
|
4
|
+
import {
|
|
5
|
+
ThermalCorrectionToEnergyPropertySchemaMixin,
|
|
6
|
+
thermalCorrectionToEnergyPropertySchemaMixin,
|
|
7
|
+
} from "../../generated/ThermalCorrectionToEnergyPropertySchemaMixin";
|
|
8
|
+
import Property from "../../Property";
|
|
9
|
+
import { PropertyName, PropertyType } from "../../settings";
|
|
10
|
+
|
|
11
|
+
type Schema = ThermalCorrectionToEnergyPropertySchema;
|
|
12
|
+
|
|
13
|
+
type Base = typeof Property<Schema> & Constructor<ThermalCorrectionToEnergyPropertySchemaMixin>;
|
|
14
|
+
|
|
15
|
+
export default class ThermalCorrectionToEnergyProperty extends (Property as Base) implements Schema {
|
|
16
|
+
static readonly propertyType = PropertyType.scalar;
|
|
17
|
+
|
|
18
|
+
static readonly propertyName = PropertyName.thermal_correction_to_energy;
|
|
19
|
+
|
|
20
|
+
static readonly isRefined = true;
|
|
21
|
+
|
|
22
|
+
constructor(config: Omit<Schema, "name">) {
|
|
23
|
+
super({ ...config, name: ThermalCorrectionToEnergyProperty.propertyName });
|
|
24
|
+
}
|
|
25
|
+
}
|
|
26
|
+
|
|
27
|
+
thermalCorrectionToEnergyPropertySchemaMixin(ThermalCorrectionToEnergyProperty.prototype);
|
|
@@ -0,0 +1,27 @@
|
|
|
1
|
+
import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
|
|
2
|
+
import type { ThermalCorrectionToEnthalpyPropertySchema } from "@mat3ra/esse/dist/js/types";
|
|
3
|
+
|
|
4
|
+
import {
|
|
5
|
+
ThermalCorrectionToEnthalpyPropertySchemaMixin,
|
|
6
|
+
thermalCorrectionToEnthalpyPropertySchemaMixin,
|
|
7
|
+
} from "../../generated/ThermalCorrectionToEnthalpyPropertySchemaMixin";
|
|
8
|
+
import Property from "../../Property";
|
|
9
|
+
import { PropertyName, PropertyType } from "../../settings";
|
|
10
|
+
|
|
11
|
+
type Schema = ThermalCorrectionToEnthalpyPropertySchema;
|
|
12
|
+
|
|
13
|
+
type Base = typeof Property<Schema> & Constructor<ThermalCorrectionToEnthalpyPropertySchemaMixin>;
|
|
14
|
+
|
|
15
|
+
export default class ThermalCorrectionToEnthalpyProperty extends (Property as Base) implements Schema {
|
|
16
|
+
static readonly propertyType = PropertyType.scalar;
|
|
17
|
+
|
|
18
|
+
static readonly propertyName = PropertyName.thermal_correction_to_enthalpy;
|
|
19
|
+
|
|
20
|
+
static readonly isRefined = true;
|
|
21
|
+
|
|
22
|
+
constructor(config: Omit<Schema, "name">) {
|
|
23
|
+
super({ ...config, name: ThermalCorrectionToEnthalpyProperty.propertyName });
|
|
24
|
+
}
|
|
25
|
+
}
|
|
26
|
+
|
|
27
|
+
thermalCorrectionToEnthalpyPropertySchemaMixin(ThermalCorrectionToEnthalpyProperty.prototype);
|
package/src/js/settings.ts
CHANGED
|
@@ -23,6 +23,8 @@ export enum PropertyName {
|
|
|
23
23
|
convergence_ionic = "convergence_ionic",
|
|
24
24
|
fermi_energy = "fermi_energy",
|
|
25
25
|
zero_point_energy = "zero_point_energy",
|
|
26
|
+
thermal_correction_to_energy = "thermal_correction_to_energy",
|
|
27
|
+
thermal_correction_to_enthalpy = "thermal_correction_to_enthalpy",
|
|
26
28
|
total_energy_contributions = "total_energy_contributions",
|
|
27
29
|
atomic_forces = "atomic_forces",
|
|
28
30
|
atomic_constraints = "atomic_constraints",
|