SOF-7298: implement fixed magnetization and set constrained magnetiza…

…tion independently
Exabyte-io · Apr 21, 2024 · 222fe60 · 222fe60
1 parent 4832d18
commit 222fe60
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Showing 3 changed files with 76 additions and 22 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": "git+https://github.com/Exabyte-io/ade.js.git#b06b8ec779e63bb273074ad9137e01ee87a36686",
-        "@exabyte-io/application-flavors.js": "git+https://github.com/Exabyte-io/application-flavors.git#a57b279e32fe09401a929c67e8939cdb383328a9",
+        "@exabyte-io/ade.js": "git+https://github.com/Exabyte-io/ade.js.git#6cef4220aad232681b530e9d8088c5e65e98b0d8",
+        "@exabyte-io/application-flavors.js": "git+https://github.com/Exabyte-io/application-flavors.git#bcbd691f03369e7cb57bc0b21801e7d76e9a1e53",
         "@exabyte-io/eslint-config": "^2022.11.17-0",
         "@exabyte-io/ide.js": "2024.3.26-0",
         "@exabyte-io/mode.js": "2024.4.19-0",

diff --git a/src/context/providers/NonCollinearMagnetizationContextProvider.js b/src/context/providers/NonCollinearMagnetizationContextProvider.js
@@ -17,6 +17,8 @@ export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaForm
             false,
         );
         this.isExistingChargeDensity = lodash.get(this.data, "isExistingChargeDensity", false);
+        this.isArbitrarySpinDirection = lodash.get(this.data, "isArbitrarySpinDirection", false);
+        this.isFixedMagnetization = lodash.get(this.data, "isFixedMagnetization", false);
     }
 
     get uniqueElementsWithLabels() {
@@ -46,18 +48,26 @@ export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaForm
             isExistingChargeDensity: false,
             isStartingMagnetization: true,
             isConstrainedMagnetization: false,
+            isArbitrarySpinAngle: false,
+            isFixedMagnetization: false,
             spinAngles,
             startingMagnetization,
             constrainedMagnetization: {
                 lambda: 0.0,
                 constrainType: "atomic direction",
             },
+            fixedMagnetization: {
+                x: 0.0,
+                y: 0.0,
+                z: 0.0,
+            },
         };
     }
 
     get uiSchemaStyled() {
         return {
             isExistingChargeDensity: {},
+            isArbitrarySpinDirection: {},
             spinAngles: {
                 items: {
                     atomicSpecies: {
@@ -98,6 +108,20 @@ export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaForm
                 lambda: this.defaultFieldStyles,
                 "ui:readonly": !this.isConstrainedMagnetization,
             },
+            isFixedMagnetization: {
+                "ui:readonly":
+                    !this.isConstrainedMagnetization &&
+                    !(this.data.constrainedMagnetization.constrainType === "total"),
+            },
+            fixedMagnetization: {
+                x: this.defaultFieldStyles,
+                y: this.defaultFieldStyles,
+                z: this.defaultFieldStyles,
+                "ui:readonly":
+                    this.isFixedMagnetization &&
+                    !this.isConstrainedMagnetization &&
+                    !(this.data.constrainedMagnetization.constrainType === "total"),
+            },
         };
     }
 
@@ -114,7 +138,12 @@ export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaForm
                     title: "Start calculation from existing charge density",
                     default: false,
                 },
-                spinAngles: {
+                isStartingMagnetization: {
+                    type: "boolean",
+                    title: "Set starting magnetization",
+                    default: true,
+                },
+                startingMagnetization: {
                     type: "array",
                     minItems: this.uniqueElementsWithLabels.length,
                     maxItems: this.uniqueElementsWithLabels.length,
@@ -125,25 +154,22 @@ export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaForm
                                 type: "string",
                                 title: "Atomic species",
                             },
-                            angle1: {
-                                type: "number",
-                                title: "Angle1 (deg)",
-                                default: 0.0,
-                            },
-                            angle2: {
+                            value: {
                                 type: "number",
-                                title: "Angle2 (deg)",
+                                title: "Starting magnetization",
                                 default: 0.0,
+                                minimum: -1.0,
+                                maximum: 1.0,
                             },
                         },
                     },
                 },
-                isStartingMagnetization: {
+                isArbitrarySpinDirection: {
                     type: "boolean",
-                    title: "Set starting magnetization",
-                    default: true,
+                    title: "Set arbitrary spin direction",
+                    default: false,
                 },
-                startingMagnetization: {
+                spinAngles: {
                     type: "array",
                     minItems: this.uniqueElementsWithLabels.length,
                     maxItems: this.uniqueElementsWithLabels.length,
@@ -154,12 +180,15 @@ export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaForm
                                 type: "string",
                                 title: "Atomic species",
                             },
-                            value: {
+                            angle1: {
                                 type: "number",
-                                title: "Starting magnetization",
+                                title: "Angle1 (deg)",
+                                default: 0.0,
+                            },
+                            angle2: {
+                                type: "number",
+                                title: "Angle2 (deg)",
                                 default: 0.0,
-                                minimum: -1.0,
-                                maximum: 1.0,
                             },
                         },
                     },
@@ -191,6 +220,31 @@ export class NonCollinearMagnetizationContextProvider extends mix(JSONSchemaForm
                         },
                     },
                 },
+                isFixedMagnetization: {
+                    type: "boolean",
+                    title: "Set Fixed magnetization (only applicable to constrained magnetization of 'total' type)",
+                    default: true,
+                },
+                fixedMagnetization: {
+                    type: "object",
+                    properties: {
+                        x: {
+                            type: "number",
+                            title: "x-component",
+                            default: 0.0,
+                        },
+                        y: {
+                            type: "number",
+                            title: "y-component",
+                            default: 0.0,
+                        },
+                        z: {
+                            type: "number",
+                            title: "z-component",
+                            default: 0.0,
+                        },
+                    },
+                },
             },
         };
     }