Merge pull request #53 from Exabyte-io/feat/SOF-6954

Kevin Chu · web-flow · commit a77b33334ec6 · 2023-12-01T14:09:00.000-06:00
feat/SOF-6954: default workflow espresso v6.3
diff --git a/assets/subworkflows/espresso/average_electrostatic_potential_via_band_structure.yml b/assets/subworkflows/espresso/average_electrostatic_potential_via_band_structure.yml
@@ -2,7 +2,7 @@ config:
   isMultiMaterial: true
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/band_gap.yml b/assets/subworkflows/espresso/band_gap.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/band_structure.yml b/assets/subworkflows/espresso/band_structure.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/band_structure_dos.yml b/assets/subworkflows/espresso/band_structure_dos.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/band_structure_hse.yml b/assets/subworkflows/espresso/band_structure_hse.yml
@@ -3,7 +3,7 @@
 name: Band Structure - HSE
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 model:
   name: DFTModel
   config:
diff --git a/assets/subworkflows/espresso/dos.yml b/assets/subworkflows/espresso/dos.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/electronic_density_mesh.yml b/assets/subworkflows/espresso/electronic_density_mesh.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/esm.yml b/assets/subworkflows/espresso/esm.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/esm_relax.yml b/assets/subworkflows/espresso/esm_relax.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/fixed_cell_relaxation.yml b/assets/subworkflows/espresso/fixed_cell_relaxation.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/neb.yml b/assets/subworkflows/espresso/neb.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 config:
   isMultiMaterial: true
 method:
diff --git a/assets/subworkflows/espresso/ph_init_qpoints.yml b/assets/subworkflows/espresso/ph_init_qpoints.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/ph_single_irr_qpt.yml b/assets/subworkflows/espresso/ph_single_irr_qpt.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/phonon_dispersions.yml b/assets/subworkflows/espresso/phonon_dispersions.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/phonon_dos.yml b/assets/subworkflows/espresso/phonon_dos.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/phonon_dos_dispersion.yml b/assets/subworkflows/espresso/phonon_dos_dispersion.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/phonon_reduce.yml b/assets/subworkflows/espresso/phonon_reduce.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/pw_scf.yml b/assets/subworkflows/espresso/pw_scf.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/recalculate_bands.yml b/assets/subworkflows/espresso/recalculate_bands.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/surface_energy.yml b/assets/subworkflows/espresso/surface_energy.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 dynamicSubworkflow:
   name: surfaceEnergy
 method:
diff --git a/assets/subworkflows/espresso/total_energy.yml b/assets/subworkflows/espresso/total_energy.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
diff --git a/assets/subworkflows/espresso/variable_cell_relaxation.yml b/assets/subworkflows/espresso/variable_cell_relaxation.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 config:
   systemName: espresso-variable-cell-relaxation
 method:
diff --git a/assets/subworkflows/espresso/zero_point_energy.yml b/assets/subworkflows/espresso/zero_point_energy.yml
@@ -1,6 +1,6 @@
 application:
   name: espresso
-  version: 5.4.0
+  version: "6.3"
 method:
   name: PseudopotentialMethod
 model:
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": "2023.11.22-0",
-        "@exabyte-io/application-flavors.js": "2023.11.22-2",
+        "@exabyte-io/ade.js": "2023.12.1-0",
+        "@exabyte-io/application-flavors.js": "2023.12.1-0",
         "@exabyte-io/code.js": "2023.6.10-1",
         "@exabyte-io/eslint-config": "^2022.11.17-0",
         "@exabyte-io/ide.js": "2022.7.28-1",
diff --git a/src/workflows/default.js b/src/workflows/default.js
@@ -7,7 +7,7 @@ export default {
             application: {
                 name: "espresso",
                 summary: "Quantum Espresso",
-                version: "5.4.0",
+                version: "6.3",
             },
             model: {
                 method: {
diff --git a/tests/subworkflow.test.js b/tests/subworkflow.test.js
@@ -6,12 +6,12 @@ import { AssignmentUnit, ConditionUnit } from "../src/units";
 
 const assignmentUnitData = {
     type: "assignment",
-    application: { name: "espresso", version: "5.4.0" },
+    application: { name: "espresso", version: "6.3" },
 };
 
 const conditionUnitData = {
     type: "condition",
-    application: { name: "espresso", version: "5.4.0" },
+    application: { name: "espresso", version: "6.3" },
 };
 
 describe("subworkflows", () => {
@@ -98,7 +98,7 @@ describe("subworkflows", () => {
         expect(subworkflow.units.length).to.be.equal(2);
         expect(subworkflow.units[0]._json.type).to.be.equal("execution");
         expect(subworkflow.units[1]._json.type).to.be.equal("assignment");
-        expect(subworkflow.units[0].application.version).to.be.equal("5.4.0");
+        expect(subworkflow.units[0].application.version).to.be.equal("6.3");
         expect(subworkflow.units[1].application?.version).to.be.equal(undefined);
 
         const newApplication = Application.createFromNameVersionBuild({
