Merge pull request #77 from Exabyte-io/feat/SOF-7315

SOF-7315: accomodate constrained magnetization in CollinearMagnetizationContextProvider
Exabyte-io · Apr 5, 2024 · 3e6629c · 3e6629c
2 parents ec60a93 + cf7e99f
commit 3e6629c
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Showing 9 changed files with 92 additions and 72 deletions.
diff --git a/package-lock.json b/package-lock.json
diff --git a/package.json b/package.json
@@ -46,8 +46,8 @@
         "underscore.string": "^3.3.4"
     },
     "devDependencies": {
-        "@exabyte-io/ade.js": "2024.3.29-0",
-        "@exabyte-io/application-flavors.js": "2024.3.29-0",
+        "@exabyte-io/ade.js": "2024.4.5-0",
+        "@exabyte-io/application-flavors.js": "2024.4.5-0",
         "@exabyte-io/eslint-config": "^2022.11.17-0",
         "@exabyte-io/ide.js": "2024.3.26-0",
         "@exabyte-io/mode.js": "2024.3.26-0",

diff --git a/src/context/providers.js b/src/context/providers.js
@@ -105,6 +105,6 @@ export const wodeProviders = {
     },
     CollinearMagnetizationDataManager: {
         providerCls: CollinearMagnetizationContextProvider,
-        config: _makeImportant({ name: "starting_magnetization" }),
+        config: _makeImportant({ name: "collinearMagnetization" }),
     },
 };
diff --git a/src/context/providers/CollinearMagnetizationContextProvider.js b/src/context/providers/CollinearMagnetizationContextProvider.js
@@ -1,12 +1,20 @@
 import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@mat3ra/code/dist/js/context";
 import { Made } from "@mat3ra/made";
+import lodash from "lodash";
 import { mix } from "mixwith";
 
 export class CollinearMagnetizationContextProvider extends mix(JSONSchemaFormDataProvider).with(
     MaterialContextMixin,
 ) {
     static Material = Made.Material;
 
+    constructor(config) {
+        super(config);
+        this.firstElement =
+            this.uniqueElementsWithLabels?.length > 0 ? this.uniqueElementsWithLabels[0] : "";
+        this.isTotalMagnetization = lodash.get(this.data, "isTotalMagnetization", false);
+    }
+
     get uniqueElementsWithLabels() {
         const elementsWithLabelsArray = this.material?.Basis?.elementsWithLabelsArray || [];
         return [...new Set(elementsWithLabelsArray)];
@@ -16,69 +24,93 @@ export class CollinearMagnetizationContextProvider extends mix(JSONSchemaFormDat
         return this.uniqueElementsWithLabels.indexOf(element) + 1;
     };
 
-    // eslint-disable-next-line class-methods-use-this
     get defaultData() {
-        return [
-            {
-                index: 1,
-                atomicSpecies:
-                    this.uniqueElementsWithLabels?.length > 0
-                        ? this.uniqueElementsWithLabels[0]
-                        : "",
-                value: 0.0,
-            },
-        ];
+        return {
+            startingMagnetization: [
+                {
+                    index: 1,
+                    atomicSpecies: this.firstElement,
+                    value: 0.0,
+                },
+            ],
+            isTotalMagnetization: false,
+            totalMagnetization: 0.0,
+        };
     }
 
     transformData = (data) => {
-        return data.map((row) => ({
+        const startingMagnetizationWithIndex = data.startingMagnetization.map((row) => ({
             ...row,
             index: this.indexOfElement(row.atomicSpecies),
         }));
+
+        return {
+            ...data,
+            startingMagnetization: startingMagnetizationWithIndex,
+        };
     };
 
+    // eslint-disable-next-line class-methods-use-this
     get uiSchemaStyled() {
         return {
-            "ui:options": {
-                addable: true,
-                orderable: false,
-                removable: true,
-            },
-            items: {
-                atomicSpecies: this.defaultFieldStyles,
-                value: {
-                    "ui:classNames": "col-xs-6 ",
+            startingMagnetization: {
+                items: {
+                    atomicSpecies: {
+                        "ui:classNames": "col-xs-3",
+                    },
+                    value: {
+                        "ui:classNames": "col-xs-6",
+                    },
                 },
+                "ui:readonly": this.isTotalMagnetization,
+            },
+            isTotalMagnetization: {},
+            totalMagnetization: {
+                "ui:classNames": "col-xs-6",
+                "ui:readonly": !this.isTotalMagnetization,
             },
         };
     }
 
     get jsonSchema() {
         return {
-            $schema: "http://json-schema.org/draft-04/schema#",
+            $schema: "http://json-schema.org/draft-07/schema#",
             title: "",
             description: "Set starting magnetization, can have values in the range [-1, +1].",
-            type: "array",
-            items: {
-                type: "object",
-                properties: {
-                    atomicSpecies: {
-                        type: "string",
-                        title: "Atomic species",
-                        enum: this.uniqueElementsWithLabels,
-                        default:
-                            this.uniqueElementsWithLabels?.length > 0
-                                ? this.uniqueElementsWithLabels[0]
-                                : "",
-                    },
-                    value: {
-                        type: "number",
-                        title: "Starting magnetization",
-                        default: 0.0,
-                        minimum: -1.0,
-                        maximum: 1.0,
+            type: "object",
+            properties: {
+                startingMagnetization: {
+                    type: "array",
+                    maxItems: this.uniqueElementsWithLabels.length,
+                    items: {
+                        type: "object",
+                        properties: {
+                            atomicSpecies: {
+                                type: "string",
+                                title: "Atomic species",
+                                enum: this.uniqueElementsWithLabels,
+                                default: this.firstElement,
+                            },
+                            value: {
+                                type: "number",
+                                title: "Starting magnetization",
+                                default: 0.0,
+                                minimum: -1.0,
+                                maximum: 1.0,
+                            },
+                        },
                     },
                 },
+                isTotalMagnetization: {
+                    type: "boolean",
+                    title: "Set total magnetization instead",
+                    default: false,
+                },
+                totalMagnetization: {
+                    type: "number",
+                    title: "Total magnetization",
+                    default: 0.0,
+                },
             },
         };
     }

diff --git a/src/context/providers/HubbardContextProviderLegacy.js b/src/context/providers/HubbardContextProviderLegacy.js
@@ -35,9 +35,6 @@ export class HubbardContextProviderLegacy extends HubbardUContextProvider {
                 orderable: false,
                 removable: true,
             },
-            title: {
-                "ui:classNames": "col-xs-12",
-            },
             items: {
                 atomicSpecies: this.defaultFieldStyles,
                 atomicSpeciesIndex: { ...this.defaultFieldStyles, "ui:readonly": true },

diff --git a/src/context/providers/HubbardJContextProvider.js b/src/context/providers/HubbardJContextProvider.js
@@ -24,9 +24,6 @@ export class HubbardJContextProvider extends HubbardUContextProvider {
                 orderable: true,
                 removable: true,
             },
-            title: {
-                "ui:classNames": "col-xs-12",
-            },
             items: {
                 paramType: this.defaultFieldStyles,
                 atomicSpecies: this.defaultFieldStyles,
@@ -38,7 +35,7 @@ export class HubbardJContextProvider extends HubbardUContextProvider {
 
     get jsonSchema() {
         return {
-            $schema: "http://json-schema.org/draft-04/schema#",
+            $schema: "http://json-schema.org/draft-07/schema#",
             title: "",
             description: "Hubbard parameters for DFT+U+J calculation.",
             type: "array",

diff --git a/src/context/providers/HubbardUContextProvider.js b/src/context/providers/HubbardUContextProvider.js
@@ -58,9 +58,6 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit
                 orderable: false,
                 removable: true,
             },
-            title: {
-                "ui:classNames": "col-xs-12",
-            },
             items: {
                 atomicSpecies: this.defaultFieldStyles,
                 atomicOrbital: this.defaultFieldStyles,
@@ -71,7 +68,7 @@ export class HubbardUContextProvider extends mix(JSONSchemaFormDataProvider).wit
 
     get jsonSchema() {
         return {
-            $schema: "http://json-schema.org/draft-04/schema#",
+            $schema: "http://json-schema.org/draft-07/schema#",
             title: "",
             description: "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
             type: "array",

diff --git a/src/context/providers/HubbardVContextProvider.js b/src/context/providers/HubbardVContextProvider.js
@@ -40,9 +40,6 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
                 orderable: true,
                 removable: true,
             },
-            title: {
-                "ui:classNames": "col-xs-12",
-            },
             items: {
                 atomicSpecies: this.defaultFieldStyles,
                 atomicOrbital: this.defaultFieldStyles,
@@ -57,7 +54,7 @@ export class HubbardVContextProvider extends HubbardUContextProvider {
 
     get jsonSchema() {
         return {
-            $schema: "http://json-schema.org/draft-04/schema#",
+            $schema: "http://json-schema.org/draft-07/schema#",
             title: "",
             description: "Hubbard V parameters for DFT+U+V calculation.",
             type: "array",

diff --git a/src/context/providers/IonDynamicsContextProvider.js b/src/context/providers/IonDynamicsContextProvider.js
@@ -26,7 +26,7 @@ export class IonDynamicsContextProvider extends JSONSchemaFormDataProvider {
     // eslint-disable-next-line class-methods-use-this
     get jsonSchema() {
         return {
-            $schema: "http://json-schema.org/draft-04/schema#",
+            $schema: "http://json-schema.org/draft-07/schema#",
             type: "object",
             description: "Important parameters for molecular dynamics calculation",
             properties: {