diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index 2eb15df..f2e206f 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -32,9 +32,9 @@ jobs: steps: - name: Checkout Repo ⚡️ - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: Set Up Python 🐍 - uses: actions/setup-python@v4 + uses: actions/setup-python@v5 with: python-version: 3.x @@ -54,7 +54,7 @@ jobs: - name: Docker meta 📝 if: always() id: meta - uses: docker/metadata-action@v4 + uses: docker/metadata-action@v5 with: images: | name=ghcr.io/unkcpz/aiida-sssp-workflow @@ -66,7 +66,7 @@ jobs: type=raw,value={{tag}},enable=${{ startsWith(github.ref, 'refs/tags/v') }} - name: Login to Container Registry 🔑 if: always() - uses: docker/login-action@v2 + uses: docker/login-action@v3 with: registry: ghcr.io username: ${{ secrets.GHCR_USERNAME }} diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index 1e809d6..1a6177e 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -16,10 +16,10 @@ jobs: steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v4 - name: Set up Python 3.10 - uses: actions/setup-python@v2 + uses: actions/setup-python@v5 with: python-version: '3.10' @@ -34,7 +34,7 @@ jobs: --wheel --outdir dist/ - name: Upload distribution artifact - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: name: release path: dist/ @@ -45,7 +45,7 @@ jobs: runs-on: ubuntu-latest steps: - - uses: actions/download-artifact@v2 + - uses: actions/download-artifact@v4 name: Download distribution artifact with: name: release @@ -60,7 +60,7 @@ jobs: repository_url: https://test.pypi.org/legacy/ skip_existing: true - - uses: softprops/action-gh-release@v0.1.14 + - uses: softprops/action-gh-release@v2.0.8 name: Create release if: startsWith(github.ref, 'refs/tags/') with: diff --git a/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py b/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py index 99513f3..c795769 100644 --- a/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py +++ b/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py @@ -189,7 +189,7 @@ def compute_xy( reference_node = orm.load_node(report.reference.uuid) output_parameters_r: orm.Dict = reference_node.outputs.output_parameters - y_ref = output_parameters_r['cohesive_energy_per_atom'] + y_ref = output_parameters_r["cohesive_energy_per_atom"] xs = [] ys = [] @@ -198,24 +198,25 @@ def compute_xy( if node_point.exit_status != 0: # TODO: log to a warning file for where the node is not finished_okay continue - + x = node_point.wavefunction_cutoff xs.append(x) node = orm.load_node(node_point.uuid) output_parameters_p: orm.Dict = node.outputs.output_parameters - y = (output_parameters_p['cohesive_energy_per_atom'] - y_ref) / y_ref * 100 + y = (output_parameters_p["cohesive_energy_per_atom"] - y_ref) / y_ref * 100 ys.append(y) - ys_cohesive_energy_per_atom.append(output_parameters_p['cohesive_energy_per_atom']) + ys_cohesive_energy_per_atom.append( + output_parameters_p["cohesive_energy_per_atom"] + ) return { - 'xs': xs, - 'ys': ys, - 'ys_relative_diff': ys, - 'ys_cohesive_energy_per_atom': ys_cohesive_energy_per_atom, - 'metadata': { - 'unit': '%', - } + "xs": xs, + "ys": ys, + "ys_relative_diff": ys, + "ys_cohesive_energy_per_atom": ys_cohesive_energy_per_atom, + "metadata": { + "unit": "%", + }, } -