Reset index in clusters df #38
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| name: Tests | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| branches: | |
| - master | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| build-and-test: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.7"] | |
| os: [ubuntu-latest] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| lfs: true | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Set up conda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: mdproptools-env | |
| - name: Install dependencies | |
| run: | | |
| source /usr/share/miniconda/etc/profile.d/conda.sh | |
| conda activate mdproptools-env | |
| conda install -c conda-forge openbabel | |
| pip install .[dev] | |
| - name: Run tests using pytest | |
| run: | | |
| source /usr/share/miniconda/etc/profile.d/conda.sh | |
| conda activate mdproptools-env | |
| pytest --durations=10 --cov=mdproptools --cov-report=xml -s | |
| - name: Upload coverage reports to Codecov | |
| uses: codecov/[email protected] | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: molmd/mdproptools |