fix: inherit the workflow's application version and build on toggle relaxation

src/js/Workflow.ts

@@ -347,7 +347,17 @@ class Workflow<S extends Schema = Schema> extends InMemoryEntity<S> implements W
         } else {
             const vcRelax = this.getStandataRelaxationSubworkflow();
             if (vcRelax) {
-                this.addSubworkflow(new Subworkflow(vcRelax), true);
+                const application = structuredClone(this.subworkflowInstances[0].application);
+                this.addSubworkflow(
+                    new Subworkflow({
+                        ...vcRelax,
+                        application,
+                        units: vcRelax.units.map((unit) =>
+                            unit.type === UnitType.execution ? { ...unit, application } : unit,
+                        ),
+                    }),
+                    true,
+                );
             }
         }
     }
@@ -370,15 +380,12 @@ class Workflow<S extends Schema = Schema> extends InMemoryEntity<S> implements W
             return undefined;
         }
 
-        const executionUnit = subworkflow.units.find((unit) => unit.type === UnitType.execution);
-        if (!executionUnit) {
+        const hasExecutionUnit = subworkflow.units.some((unit) => unit.type === UnitType.execution);
+        if (!hasExecutionUnit) {
             throw new Error("Relaxation subworkflow is missing an execution unit");
         }
 
-        return {
-            ...subworkflow,
-            application: executionUnit.application,
-        };
+        return subworkflow;
     }
 
     private getRelaxationSubworkflow() {

src/js/workflows/default.ts

@@ -8,9 +8,9 @@ const defaultWorkflowConfig: WorkflowSchema = {
             _id: "c6e9dbbee8929de01f4e76ee",
             application: {
                 name: "espresso",
-                shortName: "espresso",
-                summary: "Quantum Espresso",
-                build: "6.3",
+                shortName: "qe",
+                summary: "Quantum ESPRESSO",
+                build: "GNU",
                 version: "6.3",
             },
             model: {

tests/js/Workflow.test.ts

@@ -22,10 +22,12 @@ import type { WorkflowRenderContext } from "src/js/Workflow";
 
 import { Subworkflow, UnitFactory, Workflow } from "../../src/js";
 import { UnitType } from "../../src/js/enums";
+import type { ExecutionUnit } from "../../src/js/units";
 import { repairWorkflow } from "../../src/js/utils/repair";
 import type { WorkflowEntity } from "../../src/js/Workflow";
 import type { WorkflowSchema } from "../../src/js/workflows/types";
 import workflowHashes from "../fixtures/workflow_hashes.json";
+import { assertNotNull } from "./assertNotNull";
 
 function invalidExecutionUnit(flowchartId: string) {
     return {
@@ -195,6 +197,86 @@ describe("Workflow", () => {
             });
         });
 
+        it("inherits the existing subworkflow's application version and build", () => {
+            const config = structuredClone(Workflow.defaultConfig);
+            Object.assign(config.subworkflows[0].application, { build: "Intel", version: "7.5" });
+
+            const workflow = new Workflow(config);
+            workflow.toggleRelaxation();
+
+            const rehydrated = new Workflow(structuredClone(workflow.toJSON()));
+            const relaxation = assertNotNull(
+                rehydrated.subworkflowInstances.find(
+                    (subworkflow) => subworkflow.systemName === "espresso-variable-cell-relaxation",
+                ),
+            );
+
+            expect(relaxation.application).to.include({ build: "Intel", version: "7.5" });
+
+            const executionUnit = assertNotNull(
+                relaxation.unitsInstances.find((unit) => unit.type === UnitType.execution),
+            ) as ExecutionUnit;
+
+            expect(executionUnit.application).to.include({ build: "Intel", version: "7.5" });
+            expect(executionUnit.executable?.name).to.equal("pw.x");
+            expect(executionUnit.flavor?.name).to.equal("pw_vc-relax");
+        });
+
+        it("inherits a version and build the registry actually offers", () => {
+            const offered = (application: { name: string; version: string; build: string }) =>
+                new ApplicationRegistry()
+                    .getApplications()
+                    .some(
+                        (candidate) =>
+                            candidate.name === application.name &&
+                            candidate.version === application.version &&
+                            candidate.build === application.build,
+                    );
+
+            const workflow = new Workflow(structuredClone(Workflow.defaultConfig));
+            workflow.toggleRelaxation();
+
+            const rehydrated = new Workflow(structuredClone(workflow.toJSON()));
+            const relaxation = assertNotNull(
+                rehydrated.subworkflowInstances.find(
+                    (subworkflow) => subworkflow.systemName === "espresso-variable-cell-relaxation",
+                ),
+            );
+
+            const executionUnit = assertNotNull(
+                relaxation.unitsInstances.find((unit) => unit.type === UnitType.execution),
+            ) as ExecutionUnit;
+
+            expect(offered(relaxation.application), "subworkflow application").to.equal(true);
+            expect(offered(executionUnit.application), "unit application").to.equal(true);
+        });
+
+        it("does not reset the model to the application default when inheriting", () => {
+            const config = structuredClone(Workflow.defaultConfig);
+            Object.assign(config.subworkflows[0].application, {
+                name: "vasp",
+                shortName: "vasp",
+                summary: "Vienna Ab-initio Simulation Package",
+                build: "GNU",
+                version: "5.4.4",
+            });
+
+            const workflow = new Workflow(config);
+            workflow.toggleRelaxation();
+
+            const rehydrated = new Workflow(structuredClone(workflow.toJSON()));
+            const relaxation = assertNotNull(
+                rehydrated.subworkflowInstances.find(
+                    (subworkflow) => subworkflow.systemName === "vasp-variable-cell-relaxation",
+                ),
+            );
+
+            expect(relaxation.model.method).to.include({
+                type: "pseudopotential",
+                subtype: "paw",
+            });
+        });
+
         it("removes the added relaxation subworkflow on the next toggle", () => {
             const workflow = new Workflow(structuredClone(Workflow.defaultConfig));
             const initialSubworkflowCount = workflow.subworkflowInstances.length;