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SOF-6892: merge dev + update libs with published versions
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pranabdas committed Dec 9, 2023
2 parents e2b2d89 + a77b333 commit 9151558
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Showing 27 changed files with 35 additions and 33 deletions.
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Expand Up @@ -2,7 +2,7 @@ config:
isMultiMaterial: true
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/band_gap.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/band_structure.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/band_structure_dos.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/band_structure_hse.yml
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Expand Up @@ -3,7 +3,7 @@
name: Band Structure - HSE
application:
name: espresso
version: 5.4.0
version: "6.3"
model:
name: DFTModel
config:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/dos.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/electronic_density_mesh.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/esm.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/esm_relax.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/fixed_cell_relaxation.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/neb.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
config:
isMultiMaterial: true
method:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/ph_init_qpoints.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/ph_single_irr_qpt.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/phonon_dispersions.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/phonon_dos.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/phonon_dos_dispersion.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/phonon_reduce.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/pw_scf.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/recalculate_bands.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/surface_energy.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
dynamicSubworkflow:
name: surfaceEnergy
method:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/total_energy.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/variable_cell_relaxation.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
config:
systemName: espresso-variable-cell-relaxation
method:
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2 changes: 1 addition & 1 deletion assets/subworkflows/espresso/zero_point_energy.yml
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@@ -1,6 +1,6 @@
application:
name: espresso
version: 5.4.0
version: "6.3"
method:
name: PseudopotentialMethod
model:
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10 changes: 6 additions & 4 deletions package-lock.json

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4 changes: 2 additions & 2 deletions package.json
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Expand Up @@ -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",
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2 changes: 1 addition & 1 deletion src/workflows/default.js
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Expand Up @@ -7,7 +7,7 @@ export default {
application: {
name: "espresso",
summary: "Quantum Espresso",
version: "5.4.0",
version: "6.3",
},
model: {
method: {
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6 changes: 3 additions & 3 deletions tests/subworkflow.test.js
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Expand Up @@ -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", () => {
Expand Down Expand Up @@ -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({
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