PySoftK testing #164
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| # This is a basic workflow to help you get started with Actions | |
| name: PySoftK testing | |
| # Controls when the workflow will run | |
| on: | |
| # Allows you to run this workflow manually from the Actions tab | |
| workflow_dispatch: | |
| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | |
| jobs: | |
| build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| python-version: [3.9, 3.10.12, 3.11.11] | |
| name: Python ${{ matrix.python-version }} example on ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Install dependencies (macOS) | |
| if: runner.os == 'macOS' | |
| run: | | |
| brew install gfortran openblas eigen | |
| - name: Install xtb | |
| run: | | |
| git clone https://github.com/grimme-lab/xtb.git | |
| cd xtb | |
| mkdir build | |
| cd build | |
| cmake -DWITH_PYTHON=ON .. | |
| make -j 2 | |
| make install | |
| - name: Setup conda | |
| if: runner.os == 'Linux' | |
| uses: s-weigand/setup-conda@v1 | |
| with: | |
| update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| conda-channels: anaconda, conda-forge | |
| conda-base-path: ${{ env.CONDA_BASE }} | |
| - name: Installation xtb | |
| run: | | |
| conda install xtb | |
| - name: Installation MDAnalysis | |
| run: | | |
| conda install mdanalysis | |
| - name: Installing PySoftK | |
| shell: bash | |
| run: | | |
| python -m pip install wheel --user | |
| python -m pip install setuptools --upgrade --user | |
| python -m pip install . --user | |
| - name: Run PySoftK-pol test | |
| working-directory: ./test/test_pol | |
| run: | | |
| python -m pip install pytest pytest-cov --user | |
| python -m pytest --junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=pysoftk | tee pytest-coverage_1.txt | |
| - name: Run PySoftK-pysoftk test | |
| working-directory: ./test/test_pysoftk | |
| run: | | |
| python -m pip install pytest pytest-cov --user | |
| python -m pytest --junitxml=pytest2.xml --cov-report=term-missing:skip-covered --cov=pysoftk | tee pytest-coverage_2.txt |