test #709
Workflow file for this run
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| name: test | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| workflow_dispatch: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} | |
| cancel-in-progress: true | |
| env: | |
| CP2K_DEFAULT: "2023.1" | |
| TAG: "3.2.0" # The nlesc-nano/nano-qmflows-manylinux tag | |
| PY_COLORS: "1" | |
| jobs: | |
| test_conda: | |
| name: Test python ${{ matrix.version }} (conda) on ${{ matrix.os }}; ${{ matrix.special[0] }} ${{ matrix.special[1] }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| version: ["3.8", "3.9", "3.10", "3.11"] | |
| special: | |
| - ["", ""] | |
| include: | |
| # GCC 7/11 tests | |
| - os: ubuntu-20.04 | |
| version: "3.11" | |
| special: ["GCC", "7"] | |
| - os: ubuntu-latest | |
| version: "3.11" | |
| special: ["GCC", "12"] | |
| # CP2K 6.1/7.1/8.2/9.1 tests | |
| - os: ubuntu-latest | |
| version: "3.11" | |
| special: ["CP2K", "6.1"] | |
| - os: ubuntu-latest | |
| version: "3.11" | |
| special: ["CP2K", "7.1"] | |
| - os: ubuntu-latest | |
| version: "3.11" | |
| special: ["CP2K", "8.2"] | |
| - os: ubuntu-latest | |
| version: "3.11" | |
| special: ["CP2K", "9.1"] | |
| - os: ubuntu-latest | |
| version: "3.11" | |
| special: ["CP2K", "2022.1"] | |
| # Pre-release tests | |
| - os: ubuntu-latest | |
| version: "3.11" | |
| special: ["pre-release", ""] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| with: | |
| fetch-depth: 0 | |
| - name: Install CP2K | |
| run: | | |
| case "${{ matrix.special[0] }}" in | |
| "CP2K") | |
| CP2K_VERSION="${{ matrix.special[1] }}" ;; | |
| *) | |
| CP2K_VERSION=$CP2K_DEFAULT ;; | |
| esac | |
| bash scripts/download_cp2k.sh x86_64 $CP2K_VERSION | |
| - name: Info CP2K | |
| run: cp2k.ssmp --version | |
| - name: Install GCC | |
| if: matrix.special[0] == 'GCC' | |
| uses: egor-tensin/setup-gcc@v1 | |
| with: | |
| version: ${{ matrix.special[1] }} | |
| platform: x64 | |
| - name: Info GCC | |
| run: gcc --version | |
| - name: Setup conda | |
| uses: s-weigand/setup-conda@v1 | |
| with: | |
| update-conda: true | |
| - name: Install dependencies | |
| run: | | |
| conda create -n test -c conda-forge python=${{ matrix.version }} boost eigen "libint>=2.6.0" highfive | |
| source $CONDA/bin/activate test | |
| case "${{ matrix.special[0] }}" in | |
| "pre-release") | |
| pip install --pre -r ./install_requirements.txt -r ./test_requirements.txt --upgrade --force-reinstall | |
| pip install git+https://github.com/SCM-NV/qmflows@master --upgrade | |
| pip install git+https://github.com/NLeSC/noodles@master --upgrade | |
| ;; | |
| *) | |
| pip install -r ./install_requirements.txt | |
| pip install -r ./test_requirements.txt | |
| ;; | |
| esac | |
| - name: Conda info | |
| run: | | |
| source $CONDA/bin/activate test | |
| conda info | |
| - name: Conda list | |
| run: conda list -n test | |
| - name: Install the package | |
| run: | | |
| source $CONDA/bin/activate test | |
| pip install -e . -vvv --no-deps | |
| - name: Test with pytest | |
| run: | | |
| source $CONDA/bin/activate test | |
| pytest -m "not (slow or long)" | |
| - name: coverage | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| name: codecov-umbrella | |
| test_pypi: | |
| name: Test python ${{ matrix.version }} (pypi) on ${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| version: ["3.8", "3.9", "3.10", "3.11", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| with: | |
| fetch-depth: 0 | |
| - name: Build wheels | |
| uses: pypa/[email protected] | |
| env: | |
| CIBW_BUILD: cp39-manylinux_x86_64 | |
| CIBW_MANYLINUX_X86_64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_x86_64-qmflows:${{ env.TAG }}" | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.version }} | |
| - name: Install dependencies | |
| run: | | |
| WHL_NAME=$(python scripts/get_whl_name.py wheelhouse manylinux2014_x86_64) | |
| if [[ "${{ matrix.version }}" == '3.12' ]]; then | |
| sudo apt-get update | |
| sudo apt-get install libhdf5-dev | |
| pip install git+https://github.com/h5py/h5py@7048fcbcbcbe6ebdc0565faef5d2bfec0fbedb7b | |
| fi | |
| pip install "$WHL_NAME"[test] | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Test with pytest | |
| run: | | |
| bash scripts/download_cp2k.sh x86_64 $CP2K_DEFAULT | |
| bash scripts/prepare_test_dir.sh && cd /tmp/nanoqm | |
| pytest -m "not (slow or long)" | |
| - name: coverage | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| name: codecov-umbrella | |
| Linting: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python on ubuntu-latest | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.*" | |
| - name: Install linters | |
| run: | | |
| pip install -r ./linting_requirements.txt --pre | |
| pip install git+https://github.com/BvB93/types-plams.git | |
| pip install git+https://github.com/BvB93/types-noodles.git | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Run flake8 | |
| run: flake8 nanoqm test setup.py scripts | |
| - name: Run pydocstyle | |
| run: pydocstyle nanoqm | |
| - name: Run mypy | |
| run: mypy nanoqm setup.py scripts | |
| continue-on-error: true |