Tutorials overhaul #415
Workflow file for this run
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| name: tests | |
| on: | |
| push: | |
| branches: | |
| - "*" | |
| pull_request: | |
| branches: | |
| - master | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| concurrency: | |
| group: "${{ github.ref }}-${{ github.head_ref }}" | |
| cancel-in-progress: true | |
| jobs: | |
| tests: | |
| name: ${{ matrix.label }} | |
| runs-on: ${{ matrix.os }} | |
| # only run once if internal PR | |
| if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository | |
| strategy: | |
| matrix: | |
| include: | |
| - label: earliest | |
| os: ubuntu-latest | |
| python-version: 3.8 | |
| rdkit-version: "rdkit=2021.03.1" | |
| coverage: false | |
| - label: baseline | |
| os: ubuntu-latest | |
| python-version: 3.9 | |
| rdkit-version: "rdkit~=2022.09" | |
| coverage: true | |
| - label: latest | |
| os: ubuntu-latest | |
| python-version: "3.10" | |
| rdkit-version: "rdkit" | |
| coverage: false | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Conda | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| auto-update-conda: true | |
| channel-priority: flexible | |
| channels: conda-forge, defaults | |
| add-pip-as-python-dependency: true | |
| architecture: x64 | |
| use-mamba: true | |
| miniforge-variant: Mambaforge | |
| - name: Check conda and pip | |
| run: | | |
| which python | |
| python --version | |
| pip --version | |
| conda --version | |
| mamba --version | |
| - name: Install conda dependencies | |
| run: | | |
| mamba install ${{ matrix.rdkit-version }} | |
| mamba list | |
| - name: Install package through pip | |
| run: | | |
| pip install .[dev] | |
| pip list | |
| - name: Run tests | |
| run: | | |
| pytest --color=yes --disable-pytest-warnings --cov=prolif --cov-report=xml tests/ | |
| - name: Measure tests coverage | |
| if: matrix.coverage | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| files: ./coverage.xml | |
| fail_ci_if_error: true | |
| verbose: true | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| - name: Build | |
| run: | | |
| python -m build | |
| - name: Remove previous ProLIF install | |
| run: | | |
| pip uninstall -y prolif | |
| - name: Install from tar.gz | |
| run: | | |
| pip install dist/prolif-*.tar.gz | |
| - name: Test tar.gz install | |
| run: | | |
| python <<EOF | |
| import prolif | |
| import os | |
| print(prolif.__version__) | |
| from prolif.plotting.network import LigNetwork | |
| assert os.path.isfile(prolif.datafiles.TOP) | |
| EOF | |
| - name: Remove previous ProLIF install | |
| run: | | |
| pip uninstall -y prolif | |
| - name: Install from wheel | |
| run: | | |
| pip install dist/prolif-*.whl | |
| - name: Test wheel install | |
| run: | | |
| python <<EOF | |
| import prolif | |
| import os | |
| print(prolif.__version__) | |
| from prolif.plotting.network import LigNetwork | |
| assert os.path.isfile(prolif.datafiles.TOP) | |
| EOF |