Update GitHub Actions #454
Workflow file for this run
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| name: ci | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| schedule: | |
| - cron: '0 8 * * 1-5' | |
| workflow_dispatch: | |
| jobs: | |
| tests: | |
| runs-on: ubuntu-24.04 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python: [3.13] | |
| aiida: [2.9.0, 2.9.1] | |
| ambertools: [24] | |
| continue-on-error: false | |
| timeout-minutes: 30 | |
| name: py${{ matrix.python }}-aiida${{ matrix.aiida }} | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| - name: checkout | |
| uses: actions/checkout@d23441a48e516b6c34aea4fa41551a30e30af803 # v6.1.0 | |
| - name: Setup Miniconda | |
| uses: conda-incubator/setup-miniconda@8ee1f361103df19b6f8c8655fd3967a8ecb162d5 # v4.0.1 | |
| with: | |
| activate-environment: "testing" | |
| python-version: ${{ matrix.python }} | |
| channels: "conda-forge" | |
| auto-activate-base: false | |
| - name: Install dependencies | |
| run: | | |
| conda install -c conda-forge python=${{ matrix.python }} aiida-core=${{ matrix.aiida }} ambertools=${{ matrix.ambertools }} | |
| - name: Install aiida-amber to test | |
| run: | | |
| pip install -e .[testing] | |
| - name: Run tests | |
| run: | | |
| pytest -s --cov aiida_amber --cov-report term-missing --cov-report "xml:${GITHUB_WORKSPACE}/coverage.xml" --cov-append . | |
| - name: Report Coverage | |
| uses: coverallsapp/github-action@8d6379e14d29928660c4ba802d8e85393440b329 # v2.3.8 | |
| with: | |
| file: ${{ github.workspace }}/coverage.xml | |
| format: cobertura | |
| flag-name: run-${{ join(matrix.*, '-') }} | |
| parallel: true | |
| finish: | |
| needs: tests | |
| if: ${{ always() }} | |
| runs-on: ubuntu-24.04 | |
| steps: | |
| - name: Coveralls Finished | |
| uses: coverallsapp/github-action@8d6379e14d29928660c4ba802d8e85393440b329 # v2.3.8 | |
| with: | |
| parallel-finished: true | |
| docs: | |
| runs-on: ubuntu-24.04 | |
| timeout-minutes: 15 | |
| steps: | |
| - uses: actions/checkout@d23441a48e516b6c34aea4fa41551a30e30af803 # v6.1.0 | |
| - name: Set up Python 3.13 | |
| uses: actions/setup-python@ece7cb06caefa5fff74198d8649806c4678c61a1 # v6.3.0 | |
| with: | |
| python-version: 3.14 | |
| - name: Install python dependencies | |
| run: | | |
| pip install --upgrade pip | |
| pip install -e .[docs] | |
| - name: Build docs | |
| run: cd docs && make | |
| pre-commit: | |
| runs-on: ubuntu-24.04 | |
| timeout-minutes: 15 | |
| steps: | |
| - uses: actions/checkout@d23441a48e516b6c34aea4fa41551a30e30af803 # v6.1.0 | |
| - name: Set up Python 3.13 | |
| uses: actions/setup-python@ece7cb06caefa5fff74198d8649806c4678c61a1 # v6.3.0 | |
| with: | |
| python-version: 3.14 | |
| - name: Install python dependencies | |
| run: | | |
| pip install --upgrade pip | |
| pip install -e .[pre-commit] | |
| - name: Run pre-commit | |
| run: | | |
| pre-commit install | |
| pre-commit run --all-files || ( git status --short ; git diff ; exit 1 ) |