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Please use @babel/plugin-transform-async-generator-functions instead.", + "license": "MIT", "dependencies": { "@babel/helper-environment-visitor": "^7.18.9", "@babel/helper-plugin-utils": "^7.20.2", @@ -609,6 +671,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-class-properties/-/plugin-proposal-class-properties-7.16.0.tgz", "integrity": "sha512-mCF3HcuZSY9Fcx56Lbn+CGdT44ioBMMvjNVldpKtj8tpniETdLjnxdHI1+sDWXIM1nNt+EanJOZ3IG9lzVjs7A==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-class-properties instead.", + "license": "MIT", "dependencies": { "@babel/helper-create-class-features-plugin": "^7.16.0", "@babel/helper-plugin-utils": "^7.14.5" @@ -625,6 +688,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-class-static-block/-/plugin-proposal-class-static-block-7.21.0.tgz", "integrity": "sha512-XP5G9MWNUskFuP30IfFSEFB0Z6HzLIUcjYM4bYOPHXl7eiJ9HFv8tWj6TXTN5QODiEhDZAeI4hLok2iHFFV4hw==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-class-static-block instead.", + "license": "MIT", "dependencies": { "@babel/helper-create-class-features-plugin": "^7.21.0", "@babel/helper-plugin-utils": "^7.20.2", @@ -642,6 +706,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-dynamic-import/-/plugin-proposal-dynamic-import-7.18.6.tgz", "integrity": "sha512-1auuwmK+Rz13SJj36R+jqFPMJWyKEDd7lLSdOj4oJK0UTgGueSAtkrCvz9ewmgyU/P941Rv2fQwZJN8s6QruXw==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-dynamic-import instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-dynamic-import": "^7.8.3" @@ -658,6 +723,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-export-default-from/-/plugin-proposal-export-default-from-7.16.0.tgz", "integrity": "sha512-kFAhaIbh5qbBwETRNa/cgGmPJ/BicXhIyrZhAkyYhf/Z9LXCTRGO1mvUwczto0Hl1q4YtzP9cRtTKT4wujm38Q==", "dev": true, + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.14.5", "@babel/plugin-syntax-export-default-from": "^7.16.0" @@ -674,6 +740,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-export-namespace-from/-/plugin-proposal-export-namespace-from-7.18.9.tgz", "integrity": "sha512-k1NtHyOMvlDDFeb9G5PhUXuGj8m/wiwojgQVEhJ/fsVsMCpLyOP4h0uGEjYJKrRI+EVPlb5Jk+Gt9P97lOGwtA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-export-namespace-from instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.9", "@babel/plugin-syntax-export-namespace-from": "^7.8.3" @@ -690,6 +757,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-json-strings/-/plugin-proposal-json-strings-7.18.6.tgz", "integrity": "sha512-lr1peyn9kOdbYc0xr0OdHTZ5FMqS6Di+H0Fz2I/JwMzGmzJETNeOFq2pBySw6X/KFL5EWDjlJuMsUGRFb8fQgQ==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-json-strings instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-json-strings": "^7.8.3" @@ -706,6 +774,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-logical-assignment-operators/-/plugin-proposal-logical-assignment-operators-7.20.7.tgz", "integrity": "sha512-y7C7cZgpMIjWlKE5T7eJwp+tnRYM89HmRvWM5EQuB5BoHEONjmQ8lSNmBUwOyy/GFRsohJED51YBF79hE1djug==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-logical-assignment-operators instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.20.2", "@babel/plugin-syntax-logical-assignment-operators": "^7.10.4" @@ -722,6 +791,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-nullish-coalescing-operator/-/plugin-proposal-nullish-coalescing-operator-7.18.6.tgz", "integrity": "sha512-wQxQzxYeJqHcfppzBDnm1yAY0jSRkUXR2z8RePZYrKwMKgMlE8+Z6LUno+bd6LvbGh8Gltvy74+9pIYkr+XkKA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-nullish-coalescing-operator instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-nullish-coalescing-operator": "^7.8.3" @@ -738,6 +808,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-numeric-separator/-/plugin-proposal-numeric-separator-7.18.6.tgz", "integrity": "sha512-ozlZFogPqoLm8WBr5Z8UckIoE4YQ5KESVcNudyXOR8uqIkliTEgJ3RoketfG6pmzLdeZF0H/wjE9/cCEitBl7Q==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-numeric-separator instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-numeric-separator": "^7.10.4" @@ -754,6 +825,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-object-rest-spread/-/plugin-proposal-object-rest-spread-7.20.7.tgz", "integrity": "sha512-d2S98yCiLxDVmBmE8UjGcfPvNEUbA1U5q5WxaWFUGRzJSVAZqm5W6MbPct0jxnegUZ0niLeNX+IOzEs7wYg9Dg==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-object-rest-spread instead.", + "license": "MIT", "dependencies": { "@babel/compat-data": "^7.20.5", "@babel/helper-compilation-targets": "^7.20.7", @@ -773,6 +845,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-optional-catch-binding/-/plugin-proposal-optional-catch-binding-7.18.6.tgz", "integrity": "sha512-Q40HEhs9DJQyaZfUjjn6vE8Cv4GmMHCYuMGIWUnlxH6400VGxOuwWsPt4FxXxJkC/5eOzgn0z21M9gMT4MOhbw==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-optional-catch-binding instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.18.6", "@babel/plugin-syntax-optional-catch-binding": "^7.8.3" @@ -789,6 +862,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-optional-chaining/-/plugin-proposal-optional-chaining-7.21.0.tgz", "integrity": "sha512-p4zeefM72gpmEe2fkUr/OnOXpWEf8nAgk7ZYVqqfFiyIG7oFfVZcCrU64hWn5xp4tQ9LkV4bTIa5rD0KANpKNA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-optional-chaining instead.", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.20.2", "@babel/helper-skip-transparent-expression-wrappers": "^7.20.0", @@ -806,6 +880,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-methods/-/plugin-proposal-private-methods-7.18.6.tgz", "integrity": "sha512-nutsvktDItsNn4rpGItSNV2sz1XwS+nfU0Rg8aCx3W3NOKVzdMjJRu0O5OkgDp3ZGICSTbgRpxZoWsxoKRvbeA==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-private-methods instead.", + "license": "MIT", "dependencies": { "@babel/helper-create-class-features-plugin": "^7.18.6", "@babel/helper-plugin-utils": "^7.18.6" @@ -822,6 +897,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-property-in-object/-/plugin-proposal-private-property-in-object-7.21.11.tgz", "integrity": "sha512-0QZ8qP/3RLDVBwBFoWAwCtgcDZJVwA5LUJRZU8x2YFfKNuFq161wK3cuGrALu5yiPu+vzwTAg/sMWVNeWeNyaw==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-private-property-in-object instead.", + "license": "MIT", "dependencies": { "@babel/helper-annotate-as-pure": "^7.18.6", "@babel/helper-create-class-features-plugin": "^7.21.0", @@ -840,6 +916,7 @@ "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-unicode-property-regex/-/plugin-proposal-unicode-property-regex-7.18.6.tgz", "integrity": "sha512-2BShG/d5yoZyXZfVePH91urL5wTG6ASZU9M4o03lKK8u8UW1y08OMttBSOADTcJrnPMpvDXRG3G8fyLh4ovs8w==", "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-unicode-property-regex instead.", + "license": "MIT", "dependencies": { "@babel/helper-create-regexp-features-plugin": "^7.18.6", "@babel/helper-plugin-utils": "^7.18.6" @@ -855,6 +932,7 @@ "version": "7.8.4", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-async-generators/-/plugin-syntax-async-generators-7.8.4.tgz", "integrity": "sha512-tycmZxkGfZaxhMRbXlPXuVFpdWlXpir2W4AMhSJgRKzk/eDlIXOhb2LHWoLpDF7TEHylV5zNhykX6KAgHJmTNw==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.8.0" }, @@ -866,6 +944,7 @@ "version": "7.12.13", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-class-properties/-/plugin-syntax-class-properties-7.12.13.tgz", "integrity": "sha512-fm4idjKla0YahUNgFNLCB0qySdsoPiZP3iQE3rky0mBUtMZ23yDJ9SJdg6dXTSDnulOVqiF3Hgr9nbXvXTQZYA==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.12.13" }, @@ -877,6 +956,7 @@ "version": "7.14.5", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-class-static-block/-/plugin-syntax-class-static-block-7.14.5.tgz", "integrity": "sha512-b+YyPmr6ldyNnM6sqYeMWE+bgJcJpO6yS4QD7ymxgH34GBPNDM/THBh8iunyvKIZztiwLH4CJZ0RxTk9emgpjw==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.14.5" }, @@ -891,6 +971,7 @@ "version": "7.8.3", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-dynamic-import/-/plugin-syntax-dynamic-import-7.8.3.tgz", "integrity": "sha512-5gdGbFon+PszYzqs83S3E5mpi7/y/8M9eC90MRTZfduQOYW76ig6SOSPNe41IG5LoP3FGBn2N0RjVDSQiS94kQ==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.8.0" }, @@ -899,12 +980,13 @@ } }, "node_modules/@babel/plugin-syntax-export-default-from": { - "version": "7.24.7", - "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-export-default-from/-/plugin-syntax-export-default-from-7.24.7.tgz", - "integrity": 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"dependencies": { "@babel/helper-plugin-utils": "^7.14.5" }, @@ -1063,6 +1157,7 @@ "version": "7.14.5", "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-top-level-await/-/plugin-syntax-top-level-await-7.14.5.tgz", "integrity": "sha512-hx++upLv5U1rgYfwe1xBQUhRmU41NEvpUvrp8jkrSCdvGSnM5/qdRMtylJ6PG5OFkBaHkbTAKTnd3/YyESRHFw==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.14.5" }, @@ -1074,12 +1169,12 @@ } }, "node_modules/@babel/plugin-syntax-typescript": { - "version": "7.27.1", - "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-typescript/-/plugin-syntax-typescript-7.27.1.tgz", - "integrity": "sha512-xfYCBMxveHrRMnAWl1ZlPXOZjzkN82THFvLhQhFXFt81Z5HnN+EtUkZhv/zcKpmT3fzmWZB0ywiBrbC3vogbwQ==", - "dev": true, + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-typescript/-/plugin-syntax-typescript-7.25.9.tgz", + "integrity": 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"@babel/helper-plugin-utils": "^7.27.1" }, @@ -1119,14 +1216,15 @@ } }, "node_modules/@babel/plugin-transform-async-generator-functions": { - "version": "7.27.1", - "resolved": "https://registry.npmjs.org/@babel/plugin-transform-async-generator-functions/-/plugin-transform-async-generator-functions-7.27.1.tgz", - "integrity": "sha512-eST9RrwlpaoJBDHShc+DS2SG4ATTi2MYNb4OxYkf3n+7eb49LWpnS+HSpVfW4x927qQwgk8A2hGNVaajAEw0EA==", + "version": "7.28.0", + "resolved": "https://registry.npmjs.org/@babel/plugin-transform-async-generator-functions/-/plugin-transform-async-generator-functions-7.28.0.tgz", + "integrity": "sha512-BEOdvX4+M765icNPZeidyADIvQ1m1gmunXufXxvRESy/jNNyfovIqUyE7MVgGBjWktCoJlzvFA1To2O4ymIO3Q==", "dev": true, + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.27.1", "@babel/helper-remap-async-to-generator": "^7.27.1", - "@babel/traverse": "^7.27.1" + "@babel/traverse": "^7.28.0" }, "engines": { "node": ">=6.9.0" @@ -1139,6 +1237,7 @@ "version": "7.27.1", 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- "@babel/helper-annotate-as-pure": "^7.27.1", - "@babel/helper-compilation-targets": "^7.27.1", + "@babel/helper-annotate-as-pure": "^7.27.3", + "@babel/helper-compilation-targets": "^7.27.2", + "@babel/helper-globals": "^7.28.0", "@babel/helper-plugin-utils": "^7.27.1", "@babel/helper-replace-supers": "^7.27.1", - "@babel/traverse": "^7.27.1", - "globals": "^11.1.0" + "@babel/traverse": "^7.28.0" }, "engines": { "node": ">=6.9.0" @@ -1234,6 +1338,7 @@ "version": "7.27.1", "resolved": "https://registry.npmjs.org/@babel/plugin-transform-computed-properties/-/plugin-transform-computed-properties-7.27.1.tgz", "integrity": "sha512-lj9PGWvMTVksbWiDT2tW68zGS/cyo4AkZ/QTp0sQT0mjPopCmrSkzxeXkznjqBxzDI6TclZhOJbBmbBLjuOZUw==", + "license": "MIT", "dependencies": { "@babel/helper-plugin-utils": "^7.27.1", "@babel/template": "^7.27.1" @@ -1246,11 +1351,13 @@ } }, "node_modules/@babel/plugin-transform-destructuring": { - "version": "7.27.1", - "resolved": 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"dev": true, + "license": "MIT", "engines": { "node": ">=6" } @@ -11371,6 +12254,7 @@ "resolved": "https://registry.npmjs.org/yocto-queue/-/yocto-queue-0.1.0.tgz", "integrity": "sha512-rVksvsnNCdJ/ohGc6xgPwyN8eheCxsiLM8mxuE/t/mOVqJewPuO1miLpTHQiRgTKCLexL4MeAFVagts7HmNZ2Q==", "dev": true, + "license": "MIT", "engines": { "node": ">=10" }, diff --git a/package.json b/package.json index a5b0dcbf..7dfe7846 100644 --- a/package.json +++ b/package.json @@ -39,6 +39,7 @@ "@babel/preset-react": "7.16.7", "@babel/register": "^7.16.0", "@babel/runtime-corejs3": "7.16.8", + "@mat3ra/utils": "2025.4.15-0", "@exabyte-io/periodic-table.js": "2022.6.8-0", "crypto-js": "^4.2.0", "js-yaml": "^4.1.0", @@ -56,7 +57,7 @@ "@exabyte-io/mode.js": "2024.4.28-0", "@mat3ra/code": "2025.7.15-0", "@mat3ra/esse": "2025.7.15-0", - "@mat3ra/made": "2025.7.15-0", + "@mat3ra/made": "git+https://github.com/Exabyte-io/made.git#c3d3cd3f40985126410c36090e78d28ae5300bca", "chai": "^4.3.4", "eslint": "7.32.0", "eslint-config-airbnb": "19.0.2", diff --git a/src/context/mixins/MethodDataContextMixin.js b/src/context/mixins/MethodDataContextMixin.js index 4443de20..c1a87477 100644 --- a/src/context/mixins/MethodDataContextMixin.js +++ b/src/context/mixins/MethodDataContextMixin.js @@ -42,6 +42,35 @@ export function methodDataContextMixin(item) { get isMethodDataUpdated() { return Boolean(this.extraData && this.extraData.methodDataHash !== this.methodDataHash); }, + + /** + * Returns array of orbital names: [{element: "Si", valenceOrbitals: ["3s", "3p"]}] + */ + get valenceOrbitals() { + const pseudoData = this.methodData?.pseudo || []; + return pseudoData.map((data) => { + const valenceConfiguration = data?.valenceConfiguration || []; + return { + element: data.element, + valenceOrbitals: valenceConfiguration.map((entry) => + entry?.orbitalName?.toLowerCase(), + ), + }; + }); + }, + + getValenceOrbitalsByElement(element) { + const valenceOrbitals = this.valenceOrbitals || []; + let orbitals = []; + valenceOrbitals.every((entry) => { + if (entry.element === element) { + orbitals = entry?.valenceOrbitals || []; + } + return entry.element !== element; // break when first match is found + }); + + return orbitals; + }, }; Object.defineProperties(item, Object.getOwnPropertyDescriptors(properties)); diff --git a/src/context/providers/HubbardJContextProvider.js b/src/context/providers/HubbardJContextProvider.js index 8ea8664a..d88231b3 100644 --- a/src/context/providers/HubbardJContextProvider.js +++ b/src/context/providers/HubbardJContextProvider.js @@ -3,7 +3,7 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider"; const defaultHubbardConfig = { paramType: "U", atomicSpecies: "", - atomicOrbital: "2p", + atomicOrbital: "3d", value: 1.0, }; @@ -13,6 +13,9 @@ export class HubbardJContextProvider extends HubbardUContextProvider { { ...defaultHubbardConfig, atomicSpecies: this.firstElement, + atomicOrbital: this.getOutermostOrbital( + this.getValenceOrbitalsByElement(this.firstElement), + ), }, ]; } @@ -57,8 +60,6 @@ export class HubbardJContextProvider extends HubbardUContextProvider { atomicOrbital: { type: "string", title: "Orbital", - enum: this.orbitalList, - default: defaultHubbardConfig.atomicOrbital, }, value: { type: "number", @@ -66,6 +67,13 @@ export class HubbardJContextProvider extends HubbardUContextProvider { default: defaultHubbardConfig.value, }, }, + dependencies: { + atomicSpecies: this.orbitalDependencyArray( + this.uniqueElementsWithLabels, + "atomicSpecies", + "atomicOrbital", + ), + }, }, minItems: 1, }; diff --git a/src/context/providers/HubbardUContextProvider.js b/src/context/providers/HubbardUContextProvider.js index 20103eba..59482d49 100644 --- a/src/context/providers/HubbardUContextProvider.js +++ b/src/context/providers/HubbardUContextProvider.js @@ -1,10 +1,13 @@ import JSONSchemaFormDataProvider from "@exabyte-io/ade.js/dist/js/context/JSONSchemaFormDataProvider"; +import { Made } from "@mat3ra/made"; +import { Utils } from "@mat3ra/utils"; import { materialContextMixin } from "../mixins/MaterialContextMixin"; +import { methodDataContextMixin } from "../mixins/MethodDataContextMixin"; const defaultHubbardConfig = { atomicSpecies: "", - atomicOrbital: "2p", + atomicOrbital: "3d", hubbardUValue: 1.0, }; @@ -13,27 +16,31 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider { super(config); this.initMaterialContextMixin(); + this.initMethodDataContextMixin(); this.uniqueElements = this.material?.Basis?.uniqueElements || []; - this.orbitalList = [ + // orbitals are sorted according to stability (Madelung's rule) + this.orbitalListByStability = [ + "1s", + "2s", "2p", "3s", "3p", - "3d", "4s", + "3d", "4p", - "4d", - "4f", "5s", + "4d", "5p", - "5d", - "5f", "6s", + "4f", + "5d", "6p", - "6d", "7s", + "5f", + "6d", "7p", - "7d", + "8s", ]; const _elementsWithLabels = this.material?.Basis?.elementsWithLabelsArray || []; this.uniqueElementsWithLabels = [...new Set(_elementsWithLabels)]; @@ -46,6 +53,9 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider { { ...defaultHubbardConfig, atomicSpecies: this.firstElement, + atomicOrbital: this.getOutermostOrbital( + this.getValenceOrbitalsByElement(this.firstElement), + ), }, ]; } @@ -65,6 +75,38 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider { }; } + sortedValanceOrbitalsByElement = (element) => { + return Utils.array.sortArrayByOrder( + this.getValenceOrbitalsByElement(element), + this.orbitalListByStability, + ); + }; + + orbitalDependencyArray = (elementList, atomicSpecies, atomicOrbital) => { + return { + oneOf: elementList.map((elementWithLabel) => { + const orbitals = this.sortedValanceOrbitalsByElement( + Made.Basis.stripLabelToGetElementSymbol(elementWithLabel), + ); + return { + properties: { + [atomicSpecies]: { + enum: [elementWithLabel], + }, + [atomicOrbital]: { + enum: orbitals.length > 0 ? orbitals : this.orbitalListByStability, + default: this.getOutermostOrbital(orbitals), + }, + }, + }; + }), + }; + }; + + getOutermostOrbital = (orbitals, defaultOrbital = defaultHubbardConfig.atomicOrbital) => { + return orbitals.length > 0 ? orbitals[orbitals.length - 1] : defaultOrbital; + }; + get jsonSchema() { return { $schema: "http://json-schema.org/draft-07/schema#", @@ -83,8 +125,6 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider { atomicOrbital: { type: "string", title: "Atomic orbital", - enum: this.orbitalList, - default: defaultHubbardConfig.atomicOrbital, }, hubbardUValue: { type: "number", @@ -92,9 +132,17 @@ export class HubbardUContextProvider extends JSONSchemaFormDataProvider { default: defaultHubbardConfig.hubbardUValue, }, }, + dependencies: { + atomicSpecies: this.orbitalDependencyArray( + this.uniqueElementsWithLabels, + "atomicSpecies", + "atomicOrbital", + ), + }, }, }; } } materialContextMixin(HubbardUContextProvider.prototype); +methodDataContextMixin(HubbardUContextProvider.prototype); diff --git a/src/context/providers/HubbardVContextProvider.js b/src/context/providers/HubbardVContextProvider.js index 262115b2..cc67fdd2 100644 --- a/src/context/providers/HubbardVContextProvider.js +++ b/src/context/providers/HubbardVContextProvider.js @@ -2,9 +2,9 @@ import { HubbardUContextProvider } from "./HubbardUContextProvider"; const defaultHubbardConfig = { atomicSpecies: "", - atomicOrbital: "2p", + atomicOrbital: "3d", atomicSpecies2: "", - atomicOrbital2: "2p", + atomicOrbital2: "3d", siteIndex: 1, siteIndex2: 1, hubbardVValue: 1.0, @@ -19,6 +19,13 @@ export class HubbardVContextProvider extends HubbardUContextProvider { atomicSpecies2: this.secondSpecies, siteIndex2: this.uniqueElementsWithLabels?.length > 1 ? 2 : defaultHubbardConfig.siteIndex2, + atomicOrbital: this.getOutermostOrbital( + this.getValenceOrbitalsByElement(this.firstSpecies), + ), + atomicOrbital2: this.getOutermostOrbital( + this.getValenceOrbitalsByElement(this.secondSpecies), + defaultHubbardConfig.atomicOrbital2, + ), }, ]; } @@ -75,8 +82,6 @@ export class HubbardVContextProvider extends HubbardUContextProvider { atomicOrbital: { type: "string", title: "Orbital 1", - enum: this.orbitalList, - default: defaultHubbardConfig.atomicOrbital, }, atomicSpecies2: { type: "string", @@ -95,8 +100,6 @@ export class HubbardVContextProvider extends HubbardUContextProvider { atomicOrbital2: { type: "string", title: "Orbital 2", - enum: this.orbitalList, - default: defaultHubbardConfig.atomicOrbital, }, hubbardVValue: { type: "number", @@ -104,6 +107,18 @@ export class HubbardVContextProvider extends HubbardUContextProvider { default: defaultHubbardConfig.hubbardVValue, }, }, + dependencies: { + atomicSpecies: this.orbitalDependencyArray( + this.uniqueElementsWithLabels, + "atomicSpecies", + "atomicOrbital", + ), + atomicSpecies2: this.orbitalDependencyArray( + this.uniqueElementsWithLabels, + "atomicSpecies2", + "atomicOrbital2", + ), + }, }, minItems: 1, };