Merge pull request #37 from Exabyte-io/feat/SOF-6631

SOF-6631: implementation of Hubbard card context provider
Exabyte-io · Aug 26, 2023 · 838ab3b · 838ab3b
2 parents 7918531 + 1ab1dae
commit 838ab3b
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diff --git a/src/context/context.js b/src/context/context.js
@@ -1,4 +1,5 @@
 import { BoundaryConditionsFormDataProvider } from "./providers/BoundaryConditionsFormDataProvider";
+import { HubbardContextProvider } from "./providers/HubbardContextProvider";
 import { MLSettingsContextProvider } from "./providers/MLSettingsContextProvider";
 import { MLTrainTestSplitContextProvider } from "./providers/MLTrainTestSplitContextProvider";
 import { NEBFormDataProvider } from "./providers/NEBFormDataProvider";
@@ -20,4 +21,5 @@ export default {
     PointsPathFormDataProvider,
     ExplicitPointsPathFormDataProvider,
     ExplicitPointsPath2PIBAFormDataProvider,
+    HubbardContextProvider,
 };
diff --git a/src/context/providers.js b/src/context/providers.js
@@ -10,6 +10,7 @@ const {
     PointsPathFormDataProvider,
     ExplicitPointsPathFormDataProvider,
     ExplicitPointsPath2PIBAFormDataProvider,
+    HubbardContextProvider,
 } = context;
 
 const CONTEXT_DOMAINS = {
@@ -60,6 +61,10 @@ export const wodeProviders = {
         providerCls: ExplicitPointsPath2PIBAFormDataProvider,
         config: _makeImportant({ name: "explicitKPath2PIBA" }),
     },
+    HubbardContextManager: {
+        providerCls: HubbardContextProvider,
+        config: _makeImportant({ name: "hubbard" }),
+    },
     // NEBFormDataManager context is stored under the same key (`input`) as InputDataManager contexts.
     NEBFormDataManager: {
         providerCls: NEBFormDataProvider,

diff --git a/src/context/providers/HubbardContextProvider.js b/src/context/providers/HubbardContextProvider.js
@@ -0,0 +1,93 @@
+import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@exabyte-io/code.js/dist/context";
+import { Made } from "@exabyte-io/made.js";
+import { mix } from "mixwith";
+
+const defaultHubbardConfig = {
+    atomicSpecies: "",
+    atomicOrbital: "2p",
+    hubbardUValue: 0.01,
+};
+
+export class HubbardContextProvider extends mix(JSONSchemaFormDataProvider).with(
+    MaterialContextMixin,
+) {
+    static Material = Made.Material;
+
+    constructor(config) {
+        super(config);
+        this.uniqueElements = this.material?.Basis?.uniqueElements || [];
+    }
+
+    get defaultData() {
+        return [{ ...defaultHubbardConfig, atomicSpecies: this.uniqueElements }];
+    }
+
+    get uiSchemaStyled() {
+        return {
+            "ui:options": {
+                addable: true,
+                orderable: false,
+                removable: true,
+            },
+            title: {
+                classNames: "col-xs-12",
+            },
+            items: {
+                atomicSpecies: this.defaultFieldStyles,
+                atomicOrbital: this.defaultFieldStyles,
+                hubbardUValue: this.defaultFieldStyles,
+            },
+        };
+    }
+
+    get jsonSchema() {
+        return {
+            $schema: "http://json-schema.org/draft-04/schema#",
+            title: "",
+            description: "Hubbard parameters for DFT+U calculation.",
+            type: "array",
+            items: {
+                type: "object",
+                properties: {
+                    atomicSpecies: {
+                        type: "string",
+                        title: "Atomic species",
+                        enum: this.uniqueElements,
+                        default: this.uniqueElements?.length > 0 ? this.uniqueElements[0] : "",
+                    },
+                    atomicOrbital: {
+                        type: "string",
+                        title: "Atomic orbital",
+                        enum: [
+                            "2p",
+                            "3s",
+                            "3p",
+                            "3d",
+                            "4s",
+                            "4p",
+                            "4d",
+                            "4f",
+                            "5s",
+                            "5p",
+                            "5d",
+                            "5f",
+                            "6s",
+                            "6p",
+                            "6d",
+                            "7s",
+                            "7p",
+                            "7d",
+                        ],
+                        default: defaultHubbardConfig.atomicOrbital,
+                    },
+                    hubbardUValue: {
+                        type: "number",
+                        title: "Hubbard U value",
+                        default: defaultHubbardConfig.hubbardUValue,
+                    },
+                },
+            },
+            minItems: 1,
+        };
+    }
+}