chore/SOF-6990-1: refactor method data propagation

.github/workflows/cicd.yml

@@ -29,6 +29,7 @@ jobs:
         uses: ./actions/yaml/lint
         with:
           python-version: 3.8
+          targets: ./assets
 
   run-js-tests:
     runs-on: ubuntu-latest

assets/subworkflows/vasp/band_gap.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Band Gap
 units:
   - config:

assets/subworkflows/vasp/band_structure.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Band Structure
 units:
   - config:

assets/subworkflows/vasp/band_structure_dos.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Band Structure + Density of States
 units:
   - config:

assets/subworkflows/vasp/dos.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Density of States
 units:
   - config:

assets/subworkflows/vasp/fixed_cell_relaxation.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Fixed-cell Relaxation
 units:
   - config:

assets/subworkflows/vasp/initial_final_total_energies.yml

@@ -5,10 +5,13 @@ config:
   isMultiMaterial: true
   functions:
     setDefaultCompute: null
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Initial/Final Total Energies
 units:
   - config:

assets/subworkflows/vasp/neb_subworkflow.yml

@@ -3,10 +3,13 @@ application:
   version: 5.3.5
 config:
   isMultiMaterial: true
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Nudged Elastic Band (NEB)
 units:
   - config:

assets/subworkflows/vasp/recalculate_bands.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Recalculate Bands
 units:
   - config:

assets/subworkflows/vasp/surface_energy.yml

@@ -3,10 +3,13 @@ application:
   version: 5.3.5
 dynamicSubworkflow:
   name: surfaceEnergy
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Surface Energy
 units:
   - config:

assets/subworkflows/vasp/total_energy.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Total Energy
 units:
   - config:

assets/subworkflows/vasp/variable_cell_relaxation.yml

@@ -3,10 +3,13 @@ application:
   version: 5.3.5
 config:
   systemName: vasp-variable-cell-relaxation
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Variable-cell Relaxation
 units:
   - config:

assets/subworkflows/vasp/zero_point_energy.yml

@@ -1,10 +1,13 @@
 application:
   name: vasp
   version: 5.3.5
-method:
-  name: PseudopotentialMethod
 model:
   name: DFTModel
+method:
+  name: PseudopotentialMethod
+  config:
+    type: pseudopotential
+    subtype: paw
 name: Zero Point Energy
 units:
   - config:

package.json

@@ -52,7 +52,8 @@
         "@exabyte-io/eslint-config": "^2022.11.17-0",
         "@exabyte-io/ide.js": "2022.7.28-1",
         "@exabyte-io/made.js": "2023.3.8-0",
-        "@exabyte-io/mode.js": "2023.9.19-0",
+        "@exabyte-io/mode.js": "git+https://github.com/Exabyte-io/mode.js.git#8b3e5c5c9836a334a36ba7001ab06e5640eb7010",
+        "@exabyte-io/prode.js": "git+https://github.com/Exabyte-io/prode.js.git#6b2e55c442ae5faa990e1db2d89bec4061188cd8",
         "chai": "^4.3.4",
         "eslint": "7.32.0",
         "eslint-config-airbnb": "19.0.2",

src/subworkflows/subworkflow.js

@@ -31,14 +31,15 @@ export class Subworkflow extends BaseSubworkflow {
         this._Application = Application;
         this._ModelFactory = ModelFactory;
         this._UnitFactory = UnitFactory;
-        this.initialize();
+        this.initialize(config.extraConfig);
     }
 
-    initialize() {
+    initialize(extraConfig) {
         this._application = new this._Application(this.prop("application"));
         this._model = this._ModelFactory.create({
             ...this.prop("model"),
             application: this.prop("application"),
+            extraConfig: { ...extraConfig, application: this.prop("application") },
         });
         this._units = setNextLinks(setUnitsHead(this.prop("units", [])), this.id).map((cfg) =>
             this._UnitFactory.create(
@@ -103,7 +104,12 @@ export class Subworkflow extends BaseSubworkflow {
         return this._application;
     }
 
-    setApplication(application) {
+    /**
+     * Set application and update dependencies.
+     * @param {Application} application - Application instance
+     * @param {Object} extraConfig - Object containing dependencies to construct method data.
+     */
+    setApplication(application, extraConfig) {
         // TODO: adjust the logic above to take into account whether units need re-rendering after version change etc.
         // reset units if application name changes
         const previousApplicationName = this.application.name;
@@ -124,6 +130,10 @@ export class Subworkflow extends BaseSubworkflow {
         this.setModel(
             this._ModelFactory.createFromApplication({
                 application: this.prop("application"),
+                extraConfig: {
+                    ...extraConfig,
+                    application: this.prop("application"),
+                },
             }),
         );
     }
@@ -285,6 +295,13 @@ export class Subworkflow extends BaseSubworkflow {
         return this.model.method.data;
     }
 
+    initializeMethodData(extraConfig) {
+        const method = this.model?.method;
+        if (!method) return;
+        const cfg = { ...extraConfig, application: this.application, model: this.model };
+        method.initializeData(cfg);
+    }
+
     /**
      * @summary Calculates hash of the subworkflow. Meaningful fields are units, app and model.
      * units must be sorted topologically before hashing (already sorted).

src/workflows/workflow.js

@@ -33,7 +33,7 @@ export class Workflow extends BaseWorkflow {
         this._UnitFactory = UnitFactory;
         this._Workflow = Workflow;
         this._MapUnit = MapUnit;
-        if (!config.skipInitialize) this.initialize();
+        if (!config.skipInitialize) this.initialize(config.extraConfig);
     }
 
     // TODO: figure out how to avoid circular dependency on import in the platform webapp and re-enable or remove
@@ -44,12 +44,16 @@ export class Workflow extends BaseWorkflow {
     //     }
     // }
 
-    initialize() {
+    initialize(extraConfig) {
         const me = this;
-        this._subworkflows = this.prop("subworkflows").map((x) => new me._Subworkflow(x));
+        this._subworkflows = this.prop("subworkflows").map(
+            (x) => new me._Subworkflow({ ...x, extraConfig }),
+        );
         this._units = this.prop("units").map((unit) => me._UnitFactory.create(unit));
         this._json.workflows = this._json.workflows || [];
-        this._workflows = this.prop("workflows").map((x) => new me._Workflow(x));
+        this._workflows = this.prop("workflows").map(
+            (x) => new me._Workflow({ ...x, extraConfig }),
+        );
     }
 
     static get defaultConfig() {
@@ -347,4 +351,10 @@ export class Workflow extends BaseWorkflow {
         };
         return calculateHashFromObject(meaningfulFields);
     }
+
+    initializeMethodData(extraConfig) {
+        if (!extraConfig) return;
+        this.subworkflows.map((sw) => sw.initializeMethodData(extraConfig));
+        this.workflows.map((wf) => wf.initializeMethodData(extraConfig));
+    }
 }