@mat3ra/mode 2025.11.3-0 → 2025.11.5-0

package/dist/modelConversionHandler.js

@@ -1,102 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.ModelConversionHandler = void 0;
-exports.safelyGetSlug = safelyGetSlug;
-var tree = _interopRequireWildcard(require("./tree"));
-function _interopRequireWildcard(e, t) { if ("function" == typeof WeakMap) var r = new WeakMap(), n = new WeakMap(); return (_interopRequireWildcard = function (e, t) { if (!t && e && e.__esModule) return e; var o, i, f = { __proto__: null, default: e }; if (null === e || "object" != typeof e && "function" != typeof e) return f; if (o = t ? n : r) { if (o.has(e)) return o.get(e); o.set(e, f); } for (const t in e) "default" !== t && {}.hasOwnProperty.call(e, t) && ((i = (o = Object.defineProperty) && Object.getOwnPropertyDescriptor(e, t)) && (i.get || i.set) ? o(f, t, i) : f[t] = e[t]); return f; })(e, t); }
-function safelyGetSlug(slugObj) {
-  return typeof slugObj === "string" ? slugObj : slugObj.slug;
-}
-
-/**
- * The model interface converts between the legacy model data structure (type, subtype, functional)
- * and the categorized model data structure (tier1, tier2, ...).
- */
-class ModelConversionHandler {
-  static convertToSimple(cm) {
-    if (!cm) return this.convertUnknownToSimple();
-
-    // eslint-disable-next-line default-case
-    switch (cm.categories.tier3) {
-      case "dft":
-        return this.convertDftToSimple(cm);
-      case "ml":
-        return this.convertMlToSimple();
-      default:
-        return this.convertUnknownToSimple();
-    }
-  }
-  static convertDftToSimple(cm) {
-    if (!cm.categories?.subtype) return this.convertUnknownToSimple();
-    const {
-      subtype
-    } = cm.categories;
-    const functional = cm.parameters?.functional;
-    return {
-      type: "dft",
-      subtype,
-      functional: tree.treeSlugToNamedObject(functional)
-    };
-  }
-  static convertMlToSimple() {
-    return {
-      type: "ml",
-      subtype: "re"
-    };
-  }
-  static convertUnknownToSimple() {
-    return {
-      type: "unknown",
-      subtype: "unknown"
-    };
-  }
-  static convertToCategorized(sm, allModels = []) {
-    switch (sm?.type) {
-      case "dft":
-        return this.convertDftToCategorized(sm, allModels);
-      case "ml":
-        return this.convertMlToCategorized(sm);
-      case "unknown":
-        return undefined;
-      default:
-        return undefined;
-    }
-  }
-  static convertDftToCategorized(sm, allModels = []) {
-    const {
-      subtype,
-      functional: functionalStringOrObject
-    } = sm;
-    const defaultFunctionals = {
-      lda: "pz",
-      gga: "pbe",
-      hybrid: "b3lyp"
-    };
-    let functional;
-    if (!functionalStringOrObject) {
-      functional = defaultFunctionals[subtype];
-    } else {
-      functional = safelyGetSlug(functionalStringOrObject);
-    }
-    const path = `/pb/qm/dft/ksdft/${subtype}?functional=${functional}`;
-    return allModels.find(cm => cm.path === path);
-  }
-  static convertMlToCategorized(sm) {
-    const subtype = safelyGetSlug(sm.subtype);
-    return {
-      name: "Regression",
-      path: "/st/det/ml/re/none",
-      categories: {
-        tier1: "st",
-        tier2: "det",
-        tier3: "ml",
-        type: subtype
-      },
-      parameters: {}
-    };
-  }
-}
-exports.ModelConversionHandler = ModelConversionHandler;

package/dist/models/dft.js

@@ -1,102 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.DFTModel = void 0;
-var _underscore = _interopRequireDefault(require("underscore"));
-var _factory = require("../methods/factory");
-var _model = require("../model");
-var _tree = require("../tree");
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-class DFTModel extends _model.Model {
-  constructor(config) {
-    super(config);
-    this._MethodFactory = config.MethodFactory || _factory.MethodFactory;
-  }
-
-  /**
-   * @summary Build slug string based on model information
-   * @returns {string}
-   */
-  get groupSlug() {
-    return [this._application.shortName, this.type, this.subtype, this.functional.slug, this.refiners.map(o => o.slug).join("+"), this.modifiers.map(o => o.slug).join("+")].join(":").replace("::", ":").replace(/:$/, "");
-  }
-  get defaultFunctional() {
-    return (0, _tree.treeSlugToNamedObject)(this.treeBranchForSubType.functionals[0]);
-  }
-
-  // eslint-disable-next-line class-methods-use-this
-  get defaultRefiners() {
-    return [];
-  }
-
-  // eslint-disable-next-line class-methods-use-this
-  get defaultModifiers() {
-    return [];
-  }
-  get functional() {
-    return this.prop("functional", this.defaultFunctional);
-  }
-  get refiners() {
-    return this.prop("refiners", this.defaultRefiners);
-  }
-  get modifiers() {
-    return this.prop("modifiers", this.defaultModifiers);
-  }
-  setSubtype(subtype) {
-    this.setProp("subtype", subtype);
-    this.setFunctional(this.defaultFunctional);
-  }
-  setFunctional(functional) {
-    this.setProp("functional", this._stringToSlugifiedObject(functional));
-    this.setMethod(this._MethodFactory.create(this.defaultMethodConfig));
-  }
-  _setArrayProp(name, data) {
-    // eslint-disable-next-line no-param-reassign, no-undef
-    data = safeMakeArray(data).map(r => this._stringToSlugifiedObject(r));
-    this.setProp(name, data);
-    this[`_${name}`] = data;
-  }
-  setRefiners(refiners) {
-    this._setArrayProp("refiners", refiners);
-  }
-  setModifiers(modifiers) {
-    this._setArrayProp("modifiers", modifiers);
-  }
-  toJSON() {
-    const pickSlugFromObject = o => _underscore.default.pick(o, "slug");
-    return {
-      ...super.toJSON(),
-      functional: pickSlugFromObject(this.functional),
-      // only store slug for `functional`
-      refiners: this.refiners,
-      modifiers: this.modifiers
-    };
-  }
-
-  /**
-   * Get all functionals in the form of {name: ..., slug: ...} for further use in UI
-   * @returns {Object.<string, string>[]} - List of functional objects
-   */
-  get allFunctionals() {
-    return this.treeBranchForSubType.functionals.map(x => (0, _tree.treeSlugToNamedObject)(x));
-  }
-
-  /**
-   * Get all refiners in the form of {name: ..., slug: ...} for further use in UI
-   * @returns {Object.<string, string>[]} - List of refiner objects
-   */
-  get allRefiners() {
-    return this.treeBranchForSubType.refiners.map(x => (0, _tree.treeSlugToNamedObject)(x));
-  }
-
-  /**
-   * Get all modifiers in the form of {name: ..., slug: ...} for further use in UI
-   * @returns {Object.<string, string>[]} - List of modifier objects
-   */
-  get allModifiers() {
-    return this.treeBranchForSubType.modifiers.map(x => (0, _tree.treeSlugToNamedObject)(x));
-  }
-}
-exports.DFTModel = DFTModel;

package/dist/models/factory.js

@@ -1,36 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.ModelFactory = void 0;
-var _model = require("../model");
-var _tree = require("../tree");
-var _dft = require("./dft");
-function _defineProperty(e, r, t) { return (r = _toPropertyKey(r)) in e ? Object.defineProperty(e, r, { value: t, enumerable: !0, configurable: !0, writable: !0 }) : e[r] = t, e; }
-function _toPropertyKey(t) { var i = _toPrimitive(t, "string"); return "symbol" == typeof i ? i : i + ""; }
-function _toPrimitive(t, r) { if ("object" != typeof t || !t) return t; var e = t[Symbol.toPrimitive]; if (void 0 !== e) { var i = e.call(t, r || "default"); if ("object" != typeof i) return i; throw new TypeError("@@toPrimitive must return a primitive value."); } return ("string" === r ? String : Number)(t); }
-class ModelFactory {
-  static create(config) {
-    switch (config.type) {
-      case "dft":
-        return new this.DFTModel(config);
-      default:
-        return new this.Model(config);
-    }
-  }
-  static createFromApplication(config) {
-    const {
-      application
-    } = config;
-    const type = application && (0, _tree.getDefaultModelTypeForApplication)(application);
-    if (!type) throw new Error(`ModelFactory.createFromApplication: cannot determine model type: ${type}`);
-    return this.create({
-      ...config,
-      type
-    });
-  }
-}
-exports.ModelFactory = ModelFactory;
-_defineProperty(ModelFactory, "DFTModel", _dft.DFTModel);
-_defineProperty(ModelFactory, "Model", _model.Model);

package/dist/tree.js

@@ -1,147 +0,0 @@
-"use strict";
-
-Object.defineProperty(exports, "__esModule", {
-  value: true
-});
-exports.treeSlugToNamedObject = exports.getTreeByApplicationNameAndVersion = exports.getPseudopotentialTypesFromTree = exports.getDefaultModelTypeForApplication = exports.getDFTFunctionalsFromTree = exports.getDFTFunctionalsByApproximation = exports.MODEL_TREE = exports.MODEL_NAMES = exports.METHODS = void 0;
-var _utils = require("@mat3ra/code/dist/js/utils");
-var _lodash = _interopRequireDefault(require("lodash"));
-var _underscore = _interopRequireDefault(require("underscore"));
-function _interopRequireDefault(e) { return e && e.__esModule ? e : { default: e }; }
-// TODO: migrate to use manifest instead
-
-const METHODS = exports.METHODS = {
-  pseudopotential: "pseudopotential",
-  localorbital: "localorbital",
-  unknown: "unknown"
-};
-const methods = {
-  [METHODS.pseudopotential]: ["paw", "nc", "nc-fr", "us"],
-  // TODO: Add additional basis set options, once user choice of specific (i.e 3-21G vs cc-pVDZ) is implemented.
-  [METHODS.localorbital]: ["pople"],
-  [METHODS.unknown]: ["unknown"]
-};
-const getPseudopotentialTypesFromTree = () => methods[METHODS.pseudopotential];
-
-// DFT-specific
-exports.getPseudopotentialTypesFromTree = getPseudopotentialTypesFromTree;
-const DFTModelRefiners = ["hse", "g0w0"];
-const DFTModelModifiers = ["soc", "magn"];
-const DFTModelTree = {
-  gga: {
-    refiners: DFTModelRefiners,
-    modifiers: DFTModelModifiers,
-    methods,
-    functionals: ["pbe", "pbesol", "pw91", "other"]
-  },
-  lda: {
-    refiners: DFTModelRefiners,
-    modifiers: DFTModelModifiers,
-    methods,
-    functionals: ["pz", "pw", "vwn", "other"]
-  },
-  hybrid: {
-    methods,
-    functionals: ["b3lyp", "hse06"]
-  },
-  other: {
-    methods,
-    functionals: ["other"]
-  }
-};
-const getDFTFunctionalsFromTree = () => Object.keys(DFTModelTree);
-exports.getDFTFunctionalsFromTree = getDFTFunctionalsFromTree;
-const getDFTFunctionalsByApproximation = approximation => {
-  const branch = DFTModelTree[approximation];
-  return branch && branch.functionals;
-};
-
-// GENERAL
-exports.getDFTFunctionalsByApproximation = getDFTFunctionalsByApproximation;
-const MODEL_TREE = exports.MODEL_TREE = {
-  dft: DFTModelTree,
-  ml: {
-    re: {
-      methods: {
-        linear: ["least_squares", "ridge"],
-        kernel_ridge: ["least_squares"]
-      }
-    }
-  },
-  unknown: {
-    unknown: {
-      methods: {
-        unknown: ["unknown"]
-      }
-    }
-  }
-};
-const MODEL_NAMES = exports.MODEL_NAMES = {
-  dft: "density functional theory",
-  lda: "local density approximation",
-  gga: "generalized gradient approximation",
-  hybrid: "hybrid functional",
-  ml: "machine learning",
-  re: "regression"
-};
-const treeSlugToNamedObject = modelSlug => {
-  return {
-    slug: modelSlug,
-    name: _lodash.default.get(MODEL_NAMES, modelSlug, modelSlug)
-  };
-};
-
-// TODO: find a better way to handle application-specific model-method combination
-// must be a subset of the MODEL_TREE above
-// demonstrate how tree can be modified
-// VASP_MODELS_TREE.gga.functionals = _.omit(VASP_MODELS_TREE.gga.functionals);
-exports.treeSlugToNamedObject = treeSlugToNamedObject;
-const VASP_MODELS_TREE = (0, _utils.deepClone)(_underscore.default.pick(MODEL_TREE, "dft"));
-const ESPRESSO_MODELS_TREE = (0, _utils.deepClone)(_underscore.default.pick(MODEL_TREE, "dft"));
-const NWCHEM_MODELS_TREE = (0, _utils.deepClone)(_underscore.default.pick(MODEL_TREE, "dft"));
-["gga", "lda"].forEach(approximation => {
-  // pick "paw" for vasp
-  VASP_MODELS_TREE.dft[approximation].methods.pseudopotential = VASP_MODELS_TREE.dft[approximation].methods.pseudopotential.splice(0, 1);
-
-  // assert "us" is the first option
-  ESPRESSO_MODELS_TREE.dft[approximation].methods.pseudopotential = ESPRESSO_MODELS_TREE.dft[approximation].methods.pseudopotential.reverse();
-});
-const UNKNOWN_MODELS_TREE = _underscore.default.pick(MODEL_TREE, "unknown");
-// const ML_MODELS_TREE = _.pick(MODEL_TREE, "ml");
-
-const MODELS_TREE_CONFIGS_BY_APPLICATION_NAME_VERSION = [{
-  name: "vasp",
-  tree: VASP_MODELS_TREE
-}, {
-  name: "espresso",
-  tree: ESPRESSO_MODELS_TREE
-}, {
-  name: "python",
-  tree: UNKNOWN_MODELS_TREE
-}, {
-  name: "shell",
-  tree: UNKNOWN_MODELS_TREE
-}, {
-  name: "jupyterLab",
-  tree: UNKNOWN_MODELS_TREE
-}, {
-  name: "nwchem",
-  tree: NWCHEM_MODELS_TREE
-}, {
-  name: "deepmd",
-  tree: UNKNOWN_MODELS_TREE
-}];
-const getTreeByApplicationNameAndVersion = ({
-  name,
-  // eslint-disable-next-line no-unused-vars
-  version
-}) => {
-  // TODO: add logic to filter by version when necessary
-  const cfgs = MODELS_TREE_CONFIGS_BY_APPLICATION_NAME_VERSION.filter(cfg => cfg.name === name).map(x => x.tree);
-  return Object.assign({}, ...cfgs);
-};
-exports.getTreeByApplicationNameAndVersion = getTreeByApplicationNameAndVersion;
-const getDefaultModelTypeForApplication = application => {
-  return Object.keys(getTreeByApplicationNameAndVersion(application))[0];
-};
-exports.getDefaultModelTypeForApplication = getDefaultModelTypeForApplication;

package/src/data/method_list.js

@@ -1,2 +0,0 @@
-/* eslint-disable */
-module.exports = {allMethods: [{"units":[{"categories":{"subtype":"us","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Ultra-soft Pseudopotential","path":"/qm/wf/none/psp/us"},{"categories":{"subtype":"nc","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Pseudopotential","path":"/qm/wf/none/psp/nc"},{"categories":{"subtype":"nc-fr","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Fully-relativistic Pseudopotential","path":"/qm/wf/none/psp/nc-fr"},{"categories":{"subtype":"paw","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Projector-augmented wave Pseudopotential","path":"/qm/wf/none/psp/paw"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Any Plane-wave Pseudopotential Method","path":"/qm/wf/none/psp/us::/qm/wf/none/psp/nc::/qm/wf/none/psp/nc-fr::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"least_squares","type":"linear"},"tags":["exabyteML"],"name":"Linear least squares regression","path":"/none/none/none/linear/least_squares"}],"name":"Linear least squares regression","path":"/none/none/none/linear/least_squares"},{"units":[{"categories":{"subtype":"ridge","type":"linear"},"tags":["exabyteML"],"name":"Linear ridge regression","path":"/none/none/none/linear/ridge"}],"name":"Linear ridge regression","path":"/none/none/none/linear/ridge"},{"units":[{"categories":{"type":"kernel_ridge","subtype":"least_squares"},"tags":["exabyteML"],"name":"Kernel Ridge least squares regression","path":"/none/none/none/kernel_ridge/least_squares"}],"name":"Kernel Ridge least squares regression","path":"/none/none/none/kernel_ridge/least_squares"},{"units":[{"parameters":{"basisSlug":"6-31G"},"categories":{"tier1":"qm","tier2":"wf","type":"ao","subtype":"pople"},"tags":["atomic orbital"],"name":"Wave function: LCAO - Pople basis set (6-31G)","path":"/qm/wf/none/ao/pople?basisSlug=6-31G"}],"name":"Wave function: LCAO - Pople basis set (6-31G)","path":"/qm/wf/none/ao/pople?basisSlug=6-31G"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"us","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Ultra-soft Pseudopotential","path":"/qm/wf/none/psp/us"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Ultra-soft Pseudopotential (Conjugate Gradient Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/opt/diff/ordern/cg/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"us","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Ultra-soft Pseudopotential","path":"/qm/wf/none/psp/us"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Ultra-soft Pseudopotential (Conjugate Gradient Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/opt/diff/ordern/cg/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"us","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Ultra-soft Pseudopotential","path":"/qm/wf/none/psp/us"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Ultra-soft Pseudopotential (Conjugate Gradient Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/opt/diff/ordern/cg/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"us","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Ultra-soft Pseudopotential","path":"/qm/wf/none/psp/us"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Ultra-soft Pseudopotential (Davidson Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/linalg/diag/none/davidson/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"us","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Ultra-soft Pseudopotential","path":"/qm/wf/none/psp/us"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Ultra-soft Pseudopotential (Davidson Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/linalg/diag/none/davidson/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"us","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Ultra-soft Pseudopotential","path":"/qm/wf/none/psp/us"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Ultra-soft Pseudopotential (Davidson Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/linalg/diag/none/davidson/none::/qm/wf/none/psp/us::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"nc","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Pseudopotential","path":"/qm/wf/none/psp/nc"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Pseudopotential (Conjugate Gradient Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"nc","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Pseudopotential","path":"/qm/wf/none/psp/nc"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Pseudopotential (Conjugate Gradient Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"nc","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Pseudopotential","path":"/qm/wf/none/psp/nc"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Pseudopotential (Conjugate Gradient Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"nc","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Pseudopotential","path":"/qm/wf/none/psp/nc"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Pseudopotential (Davidson Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/linalg/diag/none/davidson/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"nc","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Pseudopotential","path":"/qm/wf/none/psp/nc"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Pseudopotential (Davidson Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/linalg/diag/none/davidson/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"nc","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Pseudopotential","path":"/qm/wf/none/psp/nc"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Pseudopotential (Davidson Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/linalg/diag/none/davidson/none::/qm/wf/none/psp/nc::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"nc-fr","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Fully-relativistic Pseudopotential","path":"/qm/wf/none/psp/nc-fr"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Fully-relativistic Pseudopotential (Conjugate Gradient Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc-fr::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"nc-fr","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Fully-relativistic Pseudopotential","path":"/qm/wf/none/psp/nc-fr"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Fully-relativistic Pseudopotential (Conjugate Gradient Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc-fr::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"nc-fr","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Fully-relativistic Pseudopotential","path":"/qm/wf/none/psp/nc-fr"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Fully-relativistic Pseudopotential (Conjugate Gradient Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/opt/diff/ordern/cg/none::/qm/wf/none/psp/nc-fr::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"nc-fr","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Fully-relativistic Pseudopotential","path":"/qm/wf/none/psp/nc-fr"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Fully-relativistic Pseudopotential (Davidson Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/linalg/diag/none/davidson/none::/qm/wf/none/psp/nc-fr::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"nc-fr","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Fully-relativistic Pseudopotential","path":"/qm/wf/none/psp/nc-fr"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Fully-relativistic Pseudopotential (Davidson Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/linalg/diag/none/davidson/none::/qm/wf/none/psp/nc-fr::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"nc-fr","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Norm-conserving Fully-relativistic Pseudopotential","path":"/qm/wf/none/psp/nc-fr"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Norm-conserving Fully-relativistic Pseudopotential (Davidson Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/linalg/diag/none/davidson/none::/qm/wf/none/psp/nc-fr::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"paw","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Projector-augmented wave Pseudopotential","path":"/qm/wf/none/psp/paw"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Projector-augmented Wave Pseudopotential (Conjugate Gradient Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/opt/diff/ordern/cg/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"paw","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Projector-augmented wave Pseudopotential","path":"/qm/wf/none/psp/paw"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Projector-augmented Wave Pseudopotential (Conjugate Gradient Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/opt/diff/ordern/cg/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"opt","tier2":"diff","tier3":"ordern","type":"cg"},"tags":["diagonalization"],"name":"Conjugate Gradient Diagonalization","path":"/opt/diff/ordern/cg/none"},{"categories":{"subtype":"paw","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Projector-augmented wave Pseudopotential","path":"/qm/wf/none/psp/paw"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Projector-augmented Wave Pseudopotential (Conjugate Gradient Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/opt/diff/ordern/cg/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"gaussian","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Gaussian Smearing","path":"/qm/wf/none/smearing/gaussian"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"paw","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Projector-augmented wave Pseudopotential","path":"/qm/wf/none/psp/paw"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Projector-augmented Wave Pseudopotential (Davidson Diagonalization, Gaussian Smearing)","path":"/qm/wf/none/smearing/gaussian::/linalg/diag/none/davidson/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"methfessel-paxton","tier1":"qm","tier2":"wf","type":"smearing"},"tags":["occupation number"],"name":"Methfessel-Paxton Smearing","path":"/qm/wf/none/smearing/methfessel-paxton"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"paw","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Projector-augmented wave Pseudopotential","path":"/qm/wf/none/psp/paw"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Projector-augmented Wave Pseudopotential (Davidson Diagonalization, Methfessel-paxton Smearing)","path":"/qm/wf/none/smearing/methfessel-paxton::/linalg/diag/none/davidson/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"},{"units":[{"categories":{"subtype":"linear","tier1":"qm","tier2":"wf","type":"tetrahedron"},"tags":["occupation number"],"name":"Linear Tetrahedron Method","path":"/qm/wf/none/tetrahedron/linear"},{"categories":{"tier1":"linalg","tier2":"diag","type":"davidson"},"tags":["diagonalization"],"name":"Davidson Diagonalization","path":"/linalg/diag/none/davidson/none"},{"categories":{"subtype":"paw","tier1":"qm","tier2":"wf","type":"psp"},"tags":["pseudopotential"],"name":"Projector-augmented wave Pseudopotential","path":"/qm/wf/none/psp/paw"},{"categories":{"tier1":"qm","tier2":"wf","type":"pw"},"tags":["plane wave"],"name":"Wave function: Plane wave","path":"/qm/wf/none/pw/none"}],"name":"Plane-wave Projector-augmented Wave Pseudopotential (Davidson Diagonalization, Linear Tetrahedron Method)","path":"/qm/wf/none/tetrahedron/linear::/linalg/diag/none/davidson/none::/qm/wf/none/psp/paw::/qm/wf/none/pw/none"}]}

package/src/data/model_list.js

@@ -1,2 +0,0 @@
-/* eslint-disable */
-module.exports = {allModels: [{"parameters":{"spinOrbitCoupling":true,"dispersionCorrection":"dft-d3","functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE-D3 (SOC)","path":"/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=pbe"},{"parameters":{"spinPolarization":"collinear","dispersionCorrection":"dft-d3","functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE-D3 (collinear)","path":"/pb/qm/dft/ksdft/gga?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=pbe"},{"parameters":{"dispersionCorrection":"dft-d3","functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE-D3","path":"/pb/qm/dft/ksdft/gga?dispersionCorrection=dft-d3&functional=pbe"},{"parameters":{"hubbardType":"u","spinOrbitCoupling":true,"functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE+U (SOC)","path":"/pb/qm/dft/ksdft/gga?hubbardType=u&spinOrbitCoupling=true&functional=pbe"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE (SOC)","path":"/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&functional=pbe"},{"parameters":{"spinPolarization":"collinear","hubbardType":"u","functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE+U (collinear)","path":"/pb/qm/dft/ksdft/gga?spinPolarization=collinear&hubbardType=u&functional=pbe"},{"parameters":{"hubbardType":"u","functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE+U","path":"/pb/qm/dft/ksdft/gga?hubbardType=u&functional=pbe"},{"parameters":{"spinPolarization":"collinear","functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE (collinear)","path":"/pb/qm/dft/ksdft/gga?spinPolarization=collinear&functional=pbe"},{"parameters":{"functional":"pbe"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBE","path":"/pb/qm/dft/ksdft/gga?functional=pbe"},{"parameters":{"spinOrbitCoupling":true,"dispersionCorrection":"dft-d3","functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL-D3 (SOC)","path":"/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=pbesol"},{"parameters":{"spinPolarization":"collinear","dispersionCorrection":"dft-d3","functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL-D3 (collinear)","path":"/pb/qm/dft/ksdft/gga?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=pbesol"},{"parameters":{"dispersionCorrection":"dft-d3","functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL-D3","path":"/pb/qm/dft/ksdft/gga?dispersionCorrection=dft-d3&functional=pbesol"},{"parameters":{"hubbardType":"u","spinOrbitCoupling":true,"functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL+U (SOC)","path":"/pb/qm/dft/ksdft/gga?hubbardType=u&spinOrbitCoupling=true&functional=pbesol"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL (SOC)","path":"/pb/qm/dft/ksdft/gga?spinOrbitCoupling=true&functional=pbesol"},{"parameters":{"spinPolarization":"collinear","hubbardType":"u","functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL+U (collinear)","path":"/pb/qm/dft/ksdft/gga?spinPolarization=collinear&hubbardType=u&functional=pbesol"},{"parameters":{"hubbardType":"u","functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL+U","path":"/pb/qm/dft/ksdft/gga?hubbardType=u&functional=pbesol"},{"parameters":{"spinPolarization":"collinear","functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL (collinear)","path":"/pb/qm/dft/ksdft/gga?spinPolarization=collinear&functional=pbesol"},{"parameters":{"functional":"pbesol"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"gga"},"tags":["density functional theory"],"name":"DFT GGA PBESOL","path":"/pb/qm/dft/ksdft/gga?functional=pbesol"},{"parameters":{"functional":"pbe","require":"pb/qm/dft/ksdft/gga?functional=pbe"},"categories":{"subtype":"g0w0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"G0W0@PBE","path":"/pb/qm/abin/gw/g0w0?functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"},{"parameters":{"functional":"pbesol","require":"pb/qm/dft/ksdft/gga?functional=pbe"},"categories":{"subtype":"g0w0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"G0W0@pbesol","path":"/pb/qm/abin/gw/g0w0?functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"},{"parameters":{"functional":"pbe","require":"pb/qm/dft/ksdft/gga?functional=pbe"},"categories":{"subtype":"evgw0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW0@PBE","path":"/pb/qm/abin/gw/evgw0?functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"},{"parameters":{"functional":"pbesol","require":"pb/qm/dft/ksdft/gga?functional=pbe"},"categories":{"subtype":"evgw0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW0@pbesol","path":"/pb/qm/abin/gw/evgw0?functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"},{"parameters":{"functional":"pbe","require":"pb/qm/dft/ksdft/gga?functional=pbe"},"categories":{"subtype":"evgw","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW@PBE","path":"/pb/qm/abin/gw/evgw?functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"},{"parameters":{"functional":"pbesol","require":"pb/qm/dft/ksdft/gga?functional=pbe"},"categories":{"subtype":"evgw","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW@pbesol","path":"/pb/qm/abin/gw/evgw?functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbe","require":"pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"},"categories":{"subtype":"g0w0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"G0W0@PBE (SOC)","path":"/pb/qm/abin/gw/g0w0?spinOrbitCoupling=true&functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbesol","require":"pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"},"categories":{"subtype":"g0w0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"G0W0@pbesol (SOC)","path":"/pb/qm/abin/gw/g0w0?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbe","require":"pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"},"categories":{"subtype":"evgw0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW0@PBE (SOC)","path":"/pb/qm/abin/gw/evgw0?spinOrbitCoupling=true&functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbesol","require":"pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"},"categories":{"subtype":"evgw0","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW0@pbesol (SOC)","path":"/pb/qm/abin/gw/evgw0?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbe","require":"pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"},"categories":{"subtype":"evgw","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW@PBE (SOC)","path":"/pb/qm/abin/gw/evgw?spinOrbitCoupling=true&functional=pbe&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"},{"parameters":{"spinOrbitCoupling":true,"functional":"pbesol","require":"pb/qm/dft/ksdft/gga?functional=pbe&spinOrbitCoupling=true"},"categories":{"subtype":"evgw","tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"},"name":"evGW@pbesol (SOC)","path":"/pb/qm/abin/gw/evgw?spinOrbitCoupling=true&functional=pbesol&require=pb%2Fqm%2Fdft%2Fksdft%2Fgga%3Ffunctional%3Dpbe%26spinOrbitCoupling%3Dtrue"},{"parameters":{"spinOrbitCoupling":true,"dispersionCorrection":"dft-d3","functional":"hse06"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid HSE-D3 (SOC)","path":"/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=hse06"},{"parameters":{"spinPolarization":"collinear","dispersionCorrection":"dft-d3","functional":"hse06"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid HSE-D3 (collinear)","path":"/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=hse06"},{"parameters":{"dispersionCorrection":"dft-d3","functional":"hse06"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid HSE-D3","path":"/pb/qm/dft/ksdft/hybrid?dispersionCorrection=dft-d3&functional=hse06"},{"parameters":{"spinOrbitCoupling":true,"functional":"hse06"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid HSE (SOC)","path":"/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&functional=hse06"},{"parameters":{"spinPolarization":"collinear","functional":"hse06"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid HSE (collinear)","path":"/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&functional=hse06"},{"parameters":{"functional":"hse06"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid HSE","path":"/pb/qm/dft/ksdft/hybrid?functional=hse06"},{"parameters":{"spinOrbitCoupling":true,"dispersionCorrection":"dft-d3","functional":"b3lyp"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid B3LYP-D3 (SOC)","path":"/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=b3lyp"},{"parameters":{"spinPolarization":"collinear","dispersionCorrection":"dft-d3","functional":"b3lyp"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid B3LYP-D3 (collinear)","path":"/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=b3lyp"},{"parameters":{"dispersionCorrection":"dft-d3","functional":"b3lyp"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid B3LYP-D3","path":"/pb/qm/dft/ksdft/hybrid?dispersionCorrection=dft-d3&functional=b3lyp"},{"parameters":{"spinOrbitCoupling":true,"functional":"b3lyp"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid B3LYP (SOC)","path":"/pb/qm/dft/ksdft/hybrid?spinOrbitCoupling=true&functional=b3lyp"},{"parameters":{"spinPolarization":"collinear","functional":"b3lyp"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid B3LYP (collinear)","path":"/pb/qm/dft/ksdft/hybrid?spinPolarization=collinear&functional=b3lyp"},{"parameters":{"functional":"b3lyp"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"hybrid"},"tags":["density functional theory"],"name":"DFT Hybrid B3LYP","path":"/pb/qm/dft/ksdft/hybrid?functional=b3lyp"},{"parameters":{"spinOrbitCoupling":true,"dispersionCorrection":"dft-d3","functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ-D3 (SOC)","path":"/pb/qm/dft/ksdft/lda?spinOrbitCoupling=true&dispersionCorrection=dft-d3&functional=pz"},{"parameters":{"spinPolarization":"collinear","dispersionCorrection":"dft-d3","functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ-D3 (collinear)","path":"/pb/qm/dft/ksdft/lda?spinPolarization=collinear&dispersionCorrection=dft-d3&functional=pz"},{"parameters":{"dispersionCorrection":"dft-d3","functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ-D3","path":"/pb/qm/dft/ksdft/lda?dispersionCorrection=dft-d3&functional=pz"},{"parameters":{"hubbardType":"u","spinOrbitCoupling":true,"functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ+U (SOC)","path":"/pb/qm/dft/ksdft/lda?hubbardType=u&spinOrbitCoupling=true&functional=pz"},{"parameters":{"spinOrbitCoupling":true,"functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ (SOC)","path":"/pb/qm/dft/ksdft/lda?spinOrbitCoupling=true&functional=pz"},{"parameters":{"spinPolarization":"collinear","hubbardType":"u","functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ+U (collinear)","path":"/pb/qm/dft/ksdft/lda?spinPolarization=collinear&hubbardType=u&functional=pz"},{"parameters":{"hubbardType":"u","functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ+U","path":"/pb/qm/dft/ksdft/lda?hubbardType=u&functional=pz"},{"parameters":{"spinPolarization":"collinear","functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ (collinear)","path":"/pb/qm/dft/ksdft/lda?spinPolarization=collinear&functional=pz"},{"parameters":{"functional":"pz"},"categories":{"tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft","subtype":"lda"},"tags":["density functional theory"],"name":"DFT LDA PZ","path":"/pb/qm/dft/ksdft/lda?functional=pz"},{"categories":{"tier1":"st","tier2":"det","tier3":"ml","type":"re"},"parameters":{},"name":"Regression","path":"/st/det/ml/re/none"}]}

package/src/data/model_method_map.js

@@ -1,2 +0,0 @@
-/* eslint-disable */
-module.exports = {"pb":{"qm":{"abin":{"gw":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}]},"dft":{"ksdft":{"lda":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"gga":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"hybrid":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"},{"regex":"\\/qm\\/wf\\/none\\/ao\\/pople.*"}]}}}},"st":{"det":{"ml":{"re":[{"path":"/none/none/none/linear/least_squares"},{"path":"/none/none/none/linear/ridge"},{"path":"/none/none/none/kernel_ridge/least_squares"}]}}}}

package/src/default_methods.js

@@ -1,38 +0,0 @@
-import lodash from "lodash";
-
-import { MODEL_NAMES, MODEL_TREE } from "./tree";
-
-export const PseudopotentialMethodConfig = {
-    type: "pseudopotential",
-    subtype: "us",
-};
-
-export const LocalOrbitalMethodConfig = {
-    type: "localorbital",
-    subtype: "pople",
-};
-
-export const UnknownMethodConfig = {
-    type: "unknown",
-    subtype: "unknown",
-};
-
-export function allowedTypes(model) {
-    return lodash
-        .keys(lodash.get(MODEL_TREE, `${model.type}.${model.subtype}.methods`, []))
-        .map((x) => {
-            return {
-                slug: x,
-                name: lodash.get(MODEL_NAMES, x, x),
-            };
-        });
-}
-
-export function allowedSubtypes(model, type) {
-    return lodash.get(MODEL_TREE, `${model.type}.${model.subtype}.methods.${type}`, []).map((x) => {
-        return {
-            slug: x,
-            name: lodash.get(MODEL_NAMES, x, x),
-        };
-    });
-}

package/src/default_models.js

@@ -1,9 +0,0 @@
-export const DFTModelConfig = {
-    type: "dft",
-    subtype: "gga",
-};
-
-export const UnknownModelConfig = {
-    type: "unknown",
-    subtype: "unknown",
-};