diff --git a/assets/subworkflows/espresso/average_electrostatic_potential_via_band_structure.yml b/assets/subworkflows/espresso/average_electrostatic_potential_via_band_structure.yml index 227d531..d6ec54e 100644 --- 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 index 2a02ef8..32c6c42 100644 --- 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 index eb42910..2f861c5 100644 --- 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 index e7212c1..130cccf 100644 --- 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 index b575de5..6713d0e 100644 --- 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 index 024ef71..cc82f10 100644 --- 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 index 24d52f0..02625f1 100644 --- 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 index 2d38b85..1ff351a 100644 --- 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 index d0d383b..2b34520 100644 --- 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 index 1168282..0fc20c8 100644 --- 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 index 85685b1..749668e 100644 --- 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 index 9dfb45c..88be83e 100644 --- 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 index 25bc394..04f67e6 100644 --- 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 index e610c8d..a28e5df 100644 --- 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 index 99243d5..a381c6b 100644 --- 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 index edcc8b3..5965d8f 100644 --- 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 index b04b003..ef2efac 100644 --- 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 index 4f951cd..7edc616 100644 --- 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 index 92ecb16..c59faa4 100644 --- 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 index 3ff3548..38b21ea 100644 --- 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 index e0858c5..3b9eeb9 100644 --- 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 index 2bad90c..828978e 100644 --- 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 index 1a6df1f..9f70ab8 100644 --- 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 index 6a56889..1cec900 100644 --- a/package-lock.json +++ b/package-lock.json @@ -1221,8 +1221,9 @@ } }, "@exabyte-io/ade.js": { - "version": "git+https://github.com/Exabyte-io/ade.js.git#649fb0a8695b7f54b8c10cc234af21425ca22d5c", - "from": "git+https://github.com/Exabyte-io/ade.js.git#649fb0a8695b7f54b8c10cc234af21425ca22d5c", + "version": "2023.12.9-0", + "resolved": "https://registry.npmjs.org/@exabyte-io/ade.js/-/ade.js-2023.12.9-0.tgz", + "integrity": "sha512-pq7BNs6TRhe1gaRsJrnx1IcnJktE7I3OQH691p7UvH3kL+kIW/kRfsgszB2zDnKyzk4KL38HKo8QP5heDunlDQ==", "dev": true, "requires": { "@babel/cli": "7.16.0", @@ -1242,8 +1243,9 @@ } }, "@exabyte-io/application-flavors.js": { - "version": "git+https://github.com/Exabyte-io/application-flavors.git#472c0f601d34a50adf83865fa4e0510f85bd6f67", - "from": "git+https://github.com/Exabyte-io/application-flavors.git#472c0f601d34a50adf83865fa4e0510f85bd6f67", + "version": "2023.12.9-2", + "resolved": "https://registry.npmjs.org/@exabyte-io/application-flavors.js/-/application-flavors.js-2023.12.9-2.tgz", + "integrity": "sha512-kPVB94ksxXxyyxiSc9w/c+uz7s1buZ3fL0MR7FWYVnu9MzbW7NoHhQeid+2hUl2qrwJieEViG4IhxVfRAhlBGA==", "dev": true, "requires": { "@babel/cli": "7.16.0", diff --git a/package.json b/package.json index c53288a..b30be06 100644 --- a/package.json +++ b/package.json @@ -46,8 +46,8 @@ "underscore.string": "^3.3.4" }, "devDependencies": { - "@exabyte-io/ade.js": "git+https://github.com/Exabyte-io/ade.js#649fb0a8695b7f54b8c10cc234af21425ca22d5c", - "@exabyte-io/application-flavors.js": "git+https://github.com/Exabyte-io/application-flavors#472c0f601d34a50adf83865fa4e0510f85bd6f67", + "@exabyte-io/ade.js": "2023.12.9-0", + "@exabyte-io/application-flavors.js": "2023.12.9-2", "@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 index b018254..268e7ea 100644 --- 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 index 0523d25..d9ed73e 100644 --- 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({