Merge pull request #27 from Exabyte-io/chore/SOF-6322

refactor: mode context providers from mode to wode

src/context/context.js

@@ -0,0 +1,23 @@
+import { BoundaryConditionsFormDataProvider } from "./providers/BoundaryConditionsFormDataProvider";
+import { MLSettingsContextProvider } from "./providers/MLSettingsContextProvider";
+import { MLTrainTestSplitContextProvider } from "./providers/MLTrainTestSplitContextProvider";
+import { NEBFormDataProvider } from "./providers/NEBFormDataProvider";
+import { PlanewaveCutoffsContextProvider } from "./providers/PlanewaveCutoffsContextProvider";
+import { PointsGridFormDataProvider } from "./providers/PointsGridFormDataProvider";
+import {
+    ExplicitPointsPath2PIBAFormDataProvider,
+    ExplicitPointsPathFormDataProvider,
+    PointsPathFormDataProvider,
+} from "./providers/PointsPathFormDataProvider";
+
+export default {
+    BoundaryConditionsFormDataProvider,
+    MLSettingsContextProvider,
+    MLTrainTestSplitContextProvider,
+    NEBFormDataProvider,
+    PlanewaveCutoffsContextProvider,
+    PointsGridFormDataProvider,
+    PointsPathFormDataProvider,
+    ExplicitPointsPathFormDataProvider,
+    ExplicitPointsPath2PIBAFormDataProvider,
+};

src/context/providers.js

@@ -1,4 +1,4 @@
-import { context } from "@exabyte-io/mode.js";
+import context from "./context";
 
 const {
     BoundaryConditionsFormDataProvider,

src/context/providers/BoundaryConditionsFormDataProvider.js

@@ -0,0 +1,76 @@
+import { JSONSchemaFormDataProvider, MaterialContextMixin } from "@exabyte-io/code.js/dist/context";
+import { deepClone } from "@exabyte-io/code.js/dist/utils";
+import { Made } from "@exabyte-io/made.js";
+import { mix } from "mixwith";
+
+export class BoundaryConditionsFormDataProvider extends mix(JSONSchemaFormDataProvider).with(
+    MaterialContextMixin,
+) {
+    static Material = Made.Material;
+
+    get boundaryConditions() {
+        return this.material.metadata.boundaryConditions || {};
+    }
+
+    // eslint-disable-next-line class-methods-use-this
+    get defaultData() {
+        return {
+            type: this.boundaryConditions.type || "pbc",
+            offset: this.boundaryConditions.offset || 0,
+            electricField: 0,
+            targetFermiEnergy: 0,
+        };
+    }
+
+    // eslint-disable-next-line class-methods-use-this
+    get uiSchema() {
+        return {
+            type: { "ui:disabled": true },
+            offset: { "ui:disabled": true },
+            electricField: {},
+            targetFermiEnergy: {},
+        };
+    }
+
+    // eslint-disable-next-line class-methods-use-this
+    get humanName() {
+        return "Boundary Conditions";
+    }
+
+    yieldDataForRendering() {
+        const data = deepClone(this.yieldData());
+        data.boundaryConditions.offset *= Made.coefficients.ANGSTROM_TO_BOHR;
+        data.boundaryConditions.targetFermiEnergy *= Made.coefficients.EV_TO_RY;
+        data.boundaryConditions.electricField *= Made.coefficients.EV_A_TO_RY_BOHR;
+        return data;
+    }
+
+    get jsonSchema() {
+        return {
+            $schema: "http://json-schema.org/draft-04/schema#",
+            type: "object",
+            properties: {
+                type: {
+                    type: "string",
+                    title: "Type",
+                    default: this.defaultData.type,
+                },
+                offset: {
+                    type: "number",
+                    title: "Offset (A)",
+                    default: this.defaultData.offset,
+                },
+                electricField: {
+                    type: "number",
+                    title: "Electric Field (eV/A)",
+                    default: this.defaultData.electricField,
+                },
+                targetFermiEnergy: {
+                    type: "number",
+                    title: "Target Fermi Energy (eV)",
+                    default: this.defaultData.targetFermiEnergy,
+                },
+            },
+        };
+    }
+}

src/context/providers/MLSettingsContextProvider.js

@@ -0,0 +1,43 @@
+import { Application } from "@exabyte-io/ade.js";
+import { ApplicationContextMixin, ContextProvider } from "@exabyte-io/code.js/dist/context";
+import { mix } from "mixwith";
+
+export class MLSettingsContextProvider extends mix(ContextProvider).with(ApplicationContextMixin) {
+    static Application = Application;
+
+    // eslint-disable-next-line class-methods-use-this
+    get uiSchema() {
+        return {
+            target_column_name: {},
+            problem_category: {},
+        };
+    }
+
+    // eslint-disable-next-line class-methods-use-this
+    get defaultData() {
+        return {
+            target_column_name: "target",
+            problem_category: "regression",
+        };
+    }
+
+    get jsonSchema() {
+        return {
+            $schema: "http://json-schema.org/draft-04/schema#",
+            title: " ",
+            description: "Settings important to machine learning runs.",
+            type: "object",
+            properties: {
+                target_column_name: {
+                    type: "string",
+                    default: this.defaultData.target_column_name,
+                },
+                problem_category: {
+                    type: "string",
+                    default: this.defaultData.problem_category,
+                    enum: ["regression", "classification", "clustering"],
+                },
+            },
+        };
+    }
+}

src/context/providers/MLTrainTestSplitContextProvider.js

@@ -0,0 +1,42 @@
+import { Application } from "@exabyte-io/ade.js";
+import { ApplicationContextMixin, ContextProvider } from "@exabyte-io/code.js/dist/context";
+import { mix } from "mixwith";
+
+export class MLTrainTestSplitContextProvider extends mix(ContextProvider).with(
+    ApplicationContextMixin,
+) {
+    static Application = Application;
+
+    // eslint-disable-next-line class-methods-use-this
+    get uiSchema() {
+        return {
+            target_column_name: {},
+            problem_category: {},
+        };
+    }
+
+    // eslint-disable-next-line class-methods-use-this
+    get defaultData() {
+        return {
+            fraction_held_as_test_set: 0.2,
+        };
+    }
+
+    get jsonSchema() {
+        return {
+            $schema: "http://json-schema.org/draft-04/schema#",
+            title: " ",
+            description:
+                "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
+            type: "object",
+            properties: {
+                fraction_held_as_test_set: {
+                    type: "number",
+                    default: this.defaultData.fraction_held_as_test_set,
+                    minimum: 0,
+                    maximum: 1,
+                },
+            },
+        };
+    }
+}

src/context/providers/NEBFormDataProvider.js

@@ -0,0 +1,32 @@
+import { JSONSchemaFormDataProvider } from "@exabyte-io/code.js/dist/context";
+
+export class NEBFormDataProvider extends JSONSchemaFormDataProvider {
+    // eslint-disable-next-line class-methods-use-this
+    get defaultData() {
+        return {
+            nImages: 1,
+        };
+    }
+
+    // eslint-disable-next-line class-methods-use-this
+    get uiSchema() {
+        return {
+            nImages: {},
+        };
+    }
+
+    get jsonSchema() {
+        return {
+            $schema: "http://json-schema.org/draft-04/schema#",
+            title: " ",
+            description: "Number of intermediate NEB images.",
+            type: "object",
+            properties: {
+                nImages: {
+                    type: "number",
+                    default: this.defaultData.nImages,
+                },
+            },
+        };
+    }
+}

src/context/providers/PlanewaveCutoffsContextProvider.js

@@ -0,0 +1,65 @@
+import { Application } from "@exabyte-io/ade.js";
+import { ApplicationContextMixin, ContextProvider } from "@exabyte-io/code.js/dist/context";
+import { mix } from "mixwith";
+
+const cutoffConfig = {
+    vasp: {}, // assuming default cutoffs for VASP
+    espresso: {
+        // assuming the default GBRV set of pseudopotentials is used
+        wavefunction: 40,
+        density: 200,
+    },
+};
+
+export class PlanewaveCutoffsContextProvider extends mix(ContextProvider).with(
+    ApplicationContextMixin,
+) {
+    static Application = Application;
+
+    // eslint-disable-next-line class-methods-use-this
+    get uiSchema() {
+        return {
+            wavefunction: {},
+            density: {},
+        };
+    }
+
+    get defaultData() {
+        return {
+            wavefunction: this.defaultECUTWFC,
+            density: this.defaultECUTRHO,
+        };
+    }
+
+    get _cutoffConfigPerApplication() {
+        return cutoffConfig[this.application.name];
+    }
+
+    get defaultECUTWFC() {
+        return this._cutoffConfigPerApplication.wavefunction || null;
+    }
+
+    get defaultECUTRHO() {
+        return this._cutoffConfigPerApplication.density || null;
+    }
+
+    get jsonSchema() {
+        return {
+            $schema: "http://json-schema.org/draft-04/schema#",
+            title: " ",
+            description:
+                "Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.",
+            type: "object",
+            properties: {
+                wavefunction: {
+                    type: "number",
+                    default: this.defaultECUTWFC,
+                },
+                density: {
+                    type: "number",
+                    default: this.defaultECUTRHO,
+                },
+            },
+        };
+    }
+}