Merge branch 'master' of https://github.com/libAtoms/extxyz #134
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| # This workflow will install Python dependencies, run tests and lint with a variety of Python versions | |
| # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions | |
| name: Python package | |
| on: | |
| push: | |
| branches: [ master ] | |
| pull_request: | |
| branches: [ master ] | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| python-version: [3.7, 3.8, 3.9, "3.10", "3.11"] | |
| steps: | |
| - name: Checkout repository | |
| uses: actions/checkout@v2 | |
| - name: Checkout submodules | |
| run: git submodule update --init --recursive | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install Python dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install flake8 pytest | |
| python -m pip install -e . --verbose | |
| - name: Lint with flake8 | |
| run: | | |
| # stop the build if there are Python syntax errors or undefined names | |
| flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics --exclude .git,QUIP | |
| # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics --exclude=.git,QUIP | |
| - name: Build QUIP/libAtoms | |
| env: | |
| QUIP_ARCH: linux_x86_64_gfortran | |
| HAVE_GAP: 0 | |
| run: | | |
| pwd | |
| sudo apt-get update -y | |
| sudo apt-get install -y gfortran libblas-dev liblapack-dev \ | |
| openmpi-bin libopenmpi-dev netcdf-bin libnetcdf-dev libhdf5-serial-dev \ | |
| python3-numpy | |
| git clone --recursive https://github.com/libAtoms/QUIP QUIP | |
| mkdir -p QUIP/build/${QUIP_ARCH} | |
| cp QUIP/.github/workflows/Makefile.inc QUIP/build/${QUIP_ARCH}/Makefile.inc | |
| (cd QUIP && make libAtoms) | |
| - name: Build Fortran executable | |
| env: | |
| QUIP_ARCH: linux_x86_64_gfortran | |
| run: | |
| QUIP_ROOT=${PWD}/QUIP make -C libextxyz fextxyz | |
| - name: Test with pytest | |
| run: | | |
| USE_FORTRAN=T pytest -v --ignore QUIP | |
| # # Uncomment to get SSH access for testing | |
| # - name: Setup tmate session | |
| # if: failure() | |
| # uses: mxschmitt/action-tmate@v3 | |
| # timeout-minutes: 15 |