Add alchemical groups #96
Workflow file for this run
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| name: CI/CD | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - "*" | |
| release: | |
| types: [published] | |
| jobs: | |
| pre-commit: | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.12"] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Pre-commit hooks | |
| uses: pre-commit/[email protected] | |
| build: | |
| needs: pre-commit | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest] #, macos-latest, windows-latest] | |
| python-version: ["3.12"] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v4 | |
| - name: Set up environment | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: environment.yaml | |
| environment-name: gha-test-env | |
| cache-environment: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| - name: Install fes-ml | |
| run: | | |
| python3 -m pip install --upgrade pip | |
| python3 -m pip install . | |
| - name: Install test suite | |
| run: | | |
| python3 -m pip install pytest pytest-cov | |
| - name: Build coverage file | |
| run: | | |
| python3 -m pytest --junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=fes_ml | tee pytest-coverage.txt | |
| - name: Pytest coverage comment | |
| id: coverage-comment | |
| uses: MishaKav/pytest-coverage-comment@main | |
| with: | |
| pytest-coverage-path: ./pytest-coverage.txt | |
| junitxml-path: ./pytest.xml | |
| - name: Create the Badge | |
| uses: schneegans/[email protected] | |
| with: | |
| auth: ${{ secrets.GIST_SECRET }} | |
| gistID: 4e01061daef80d7212844cc9cd272a01 | |
| filename: fes_ml_pytest_coverage_report_main.json | |
| label: Coverage Report | |
| message: ${{ steps.coverage-comment.outputs.coverage }} | |
| color: ${{ steps.coverage-comment.outputs.color }} | |
| namedLogo: python | |
| # release: | |
| # needs: build | |
| # if: startsWith(github.ref, 'refs/tags') | |
| # strategy: | |
| # matrix: | |
| # os: [ubuntu-latest] | |
| # python-version: ["3.12"] | |
| # runs-on: ${{ matrix.os }} | |
| # steps: | |
| # - name: Checkout repository | |
| # uses: actions/checkout@v4 | |
| # - name: Set up Python ${{ matrix.python-version }} | |
| # uses: actions/setup-python@v4 | |
| # with: | |
| # python-version: ${{ matrix.python-version }} | |
| # - name: Install release dependencies | |
| # run: | | |
| # python3 -m pip install --upgrade pip | |
| # python3 -m pip install build --user | |
| # - name: Generate distribution archives | |
| # run: python3 -m build --sdist --wheel --outdir dist/ | |
| # - name: Publish distrbution to TestPyPI | |
| # uses: pypa/gh-action-pypi-publish@release/v1 | |
| # with: | |
| # password: ${{ secrets.TEST_PYPI_API_TOKEN }} | |
| # repository_url: https://test.pypi.org/legacy/ | |
| # - name: Publish distribution to PyPI | |
| # uses: pypa/gh-action-pypi-publish@release/v1 | |
| # with: | |
| # password: ${{ secrets.PYPI_API_TOKEN }} |