Merge pull request #129 from nlesc-nano/dependabot/github_actions/act… #233
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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: Tests | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| workflow_dispatch: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash | |
| jobs: | |
| build: | |
| name: ${{ matrix.os }}; py ${{ matrix.version }}${{ matrix.special }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| version: ["3.7", "3.8", "3.9", "3.10", "3.11"] | |
| special: [""] | |
| include: | |
| - os: ubuntu-latest | |
| special: '; pre-release' | |
| version: '3.11' | |
| - os: ubuntu-latest | |
| special: '; slow' | |
| version: '3.11' | |
| env: | |
| CP2K_DATA_DIR: "/home/runner/work/nano-CAT/nano-CAT/cp2k/data" | |
| MATCH: "/home/runner/work/nano-CAT/nano-CAT/MATCH/MATCH" | |
| PerlChemistry: "/home/runner/work/nano-CAT/nano-CAT/MATCH/PerlChemistry" | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install cp2k | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| git clone https://github.com/cp2k/cp2k -q | |
| cd cp2k | |
| git -c advice.detachedHead=false checkout tags/v9.1.0 | |
| wget -nv https://github.com/cp2k/cp2k/releases/download/v9.1.0/cp2k-9.1-Linux-x86_64.ssmp -O cp2k.ssmp | |
| chmod a+rx cp2k.ssmp | |
| mv cp2k.ssmp /usr/local/bin/cp2k.popt | |
| - name: Install MATCH | |
| if: matrix.special == '; slow' | |
| run: | | |
| git clone https://github.com/nlesc-nano/MATCH -q | |
| cd MATCH | |
| git -c advice.detachedHead=false checkout main | |
| chmod -R a+rx MATCH/scripts | |
| ln -s MATCH/scripts/*.pl /usr/local/bin/ | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.version }} | |
| - name: Install dependencies | |
| run: | | |
| case "${{ matrix.special }}" in | |
| "; pre-release") | |
| pip install --pre -e .[test] --upgrade --force-reinstall | |
| pip install git+https://github.com/nlesc-nano/CAT@master --upgrade | |
| pip install git+https://github.com/nlesc-nano/auto-FOX@master --upgrade | |
| pip install git+https://github.com/SCM-NV/qmflows@master --upgrade | |
| pip install git+https://github.com/SCM-NV/PLAMS@master --upgrade | |
| ;; | |
| *) | |
| pip install -e .[test] | |
| pip install git+https://github.com/nlesc-nano/CAT@master --upgrade | |
| ;; | |
| esac | |
| - name: Info Python | |
| run: | | |
| which python | |
| python --version | |
| - name: Info installed packages | |
| run: pip list | |
| - name: Info CP2K | |
| if: matrix.os == 'ubuntu-latest' | |
| run: cp2k.popt --version | |
| - name: Run tests | |
| run: | | |
| case "${{ matrix.special }}" in | |
| "; slow") | |
| pytest -m "slow" ;; | |
| *) | |
| pytest -m "not slow" ;; | |
| esac | |
| - name: Run codecov | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| file: ./coverage.xml | |
| name: codecov-umbrella | |
| Linting: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python on ubuntu-latest | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.*" | |
| - name: Install linters | |
| run: pip install "flake8>=3.8.0" | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Run flake8 | |
| run: flake8 nanoCAT tests |