Refactor AtomDB: Migrate Elements Data from CSV to HDF5 #341
Workflow file for this run
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: pytest | |
| on: | |
| push: | |
| branches: | |
| - master | |
| tags-ignore: | |
| - '**' | |
| pull_request: | |
| jobs: | |
| tests: | |
| name: "Python ${{ matrix.py }} on OS ${{ matrix.os }}" | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| # windows-latest is not supported because pyscf is not supported on windows | |
| # https://pyscf.org/user/install.html | |
| os: ["ubuntu-latest", "macos-latest"] | |
| py: ["3.10", "3.11", "3.12"] | |
| steps: | |
| - uses: "actions/checkout@v4" | |
| - name: Setup python for test ${{ matrix.py }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.py }} | |
| - name: Install system dependencies for PyTables (Linux/macOS) | |
| run: | | |
| python -m pip install --upgrade pip wheel | |
| pip install numpy==1.26.4 | |
| if [[ "$RUNNER_OS" == "Linux" ]]; then | |
| sudo apt-get update | |
| sudo apt-get install -y libhdf5-dev libblosc-dev | |
| elif [[ "$RUNNER_OS" == "macOS" ]]; then | |
| export HOMEBREW_NO_INSTALL_CLEANUP=1 | |
| brew update | |
| brew install hdf5 c-blosc | |
| export CPATH="$(brew --prefix hdf5)/include:$(brew --prefix c-blosc)/include:$CPATH" | |
| export LIBRARY_PATH="$(brew --prefix hdf5)/lib:$(brew --prefix c-blosc)/lib:$LIBRARY_PATH" | |
| export HDF5_DIR="$(brew --prefix hdf5)" | |
| fi | |
| - name: Install development version | |
| run: | | |
| pip install -v . | |
| - name: Install extra test dependencies | |
| run: | | |
| pip install --upgrade pip | |
| pip install .[test_extra] | |
| - name: Run pytest default tests | |
| uses: pavelzw/pytest-action@v2 | |
| with: | |
| verbose: true | |
| emoji: true | |
| job-summary: true | |
| click-to-expand: true | |
| report-title: 'Test Report' | |
| - name: Install Dev Dependencies | |
| run: | | |
| pip install .[dev] | |
| - name: Run pytest Dev Tests | |
| uses: pavelzw/pytest-action@v2 | |
| with: | |
| verbose: true | |
| emoji: true | |
| job-summary: true | |
| click-to-expand: true | |
| report-title: 'Dev Test Report' | |
| pytest-args: '-m dev' | |