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Kevin Chu
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Merge pull request #53 from Exabyte-io/feat/SOF-6954
feat/SOF-6954: default workflow espresso v6.3
2 parents ded7c69 + e501807 commit a77b333

27 files changed

+35
-35
lines changed

‎assets/subworkflows/espresso/average_electrostatic_potential_via_band_structure.yml

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isMultiMaterial: true
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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/band_gap.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/band_structure.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/band_structure_dos.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/band_structure_hse.yml

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name: Band Structure - HSE
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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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model:
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name: DFTModel
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config:

‎assets/subworkflows/espresso/dos.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/electronic_density_mesh.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/esm.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/esm_relax.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/fixed_cell_relaxation.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/neb.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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config:
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isMultiMaterial: true
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method:

‎assets/subworkflows/espresso/ph_init_qpoints.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/ph_single_irr_qpt.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/phonon_dispersions.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/phonon_dos.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/phonon_dos_dispersion.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/phonon_reduce.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/pw_scf.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/recalculate_bands.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/surface_energy.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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dynamicSubworkflow:
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name: surfaceEnergy
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method:

‎assets/subworkflows/espresso/total_energy.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎assets/subworkflows/espresso/variable_cell_relaxation.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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config:
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systemName: espresso-variable-cell-relaxation
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method:

‎assets/subworkflows/espresso/zero_point_energy.yml

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application:
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name: espresso
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version: 5.4.0
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version: "6.3"
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method:
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name: PseudopotentialMethod
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model:

‎package-lock.json

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‎package.json

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"underscore.string": "^3.3.4"
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},
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"devDependencies": {
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"@exabyte-io/ade.js": "2023.11.22-0",
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"@exabyte-io/application-flavors.js": "2023.11.22-2",
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"@exabyte-io/ade.js": "2023.12.1-0",
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"@exabyte-io/application-flavors.js": "2023.12.1-0",
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"@exabyte-io/code.js": "2023.6.10-1",
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"@exabyte-io/eslint-config": "^2022.11.17-0",
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"@exabyte-io/ide.js": "2022.7.28-1",

‎src/workflows/default.js

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application: {
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name: "espresso",
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summary: "Quantum Espresso",
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version: "5.4.0",
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version: "6.3",
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},
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model: {
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method: {

‎tests/subworkflow.test.js

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const assignmentUnitData = {
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type: "assignment",
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application: { name: "espresso", version: "5.4.0" },
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application: { name: "espresso", version: "6.3" },
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};
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const conditionUnitData = {
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type: "condition",
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application: { name: "espresso", version: "5.4.0" },
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application: { name: "espresso", version: "6.3" },
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};
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describe("subworkflows", () => {
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expect(subworkflow.units.length).to.be.equal(2);
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expect(subworkflow.units[0]._json.type).to.be.equal("execution");
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expect(subworkflow.units[1]._json.type).to.be.equal("assignment");
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expect(subworkflow.units[0].application.version).to.be.equal("5.4.0");
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expect(subworkflow.units[0].application.version).to.be.equal("6.3");
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expect(subworkflow.units[1].application?.version).to.be.equal(undefined);
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const newApplication = Application.createFromNameVersionBuild({

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