Merge pull request #320 from MolSSI-BSE/upgrade_gha #864
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| name: Continuous Integration | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| branches: | |
| - master | |
| schedule: | |
| - cron: '0 0 * * *' | |
| env: | |
| BSE_API_URL: "http://basissetexchange.org" | |
| jobs: | |
| test: | |
| name: "Core Tests" | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"] | |
| steps: | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Clone the repository | |
| uses: actions/checkout@v4 | |
| - name: Install package | |
| run: | | |
| pip install .[docs,tests,curate] | |
| mkdir deps # For QCSchema | |
| mkdir test_wdir # Working directory to run tests from | |
| # (testing installed BSE, not the source tree) | |
| - name: Clone QCSchema HEAD | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: molssi/QCSchema | |
| path: deps/QCSchema | |
| - name: Install QCSchema HEAD | |
| run: | | |
| pip install deps/QCSchema/ | |
| - name: Run tests | |
| working-directory: ./test_wdir # Move to an unrelated dir and test the installed package | |
| run: | | |
| pytest --pyargs basis_set_exchange | |
| - name: Test CLI | |
| working-directory: ./test_wdir # Move to an unrelated dir and test the installed package | |
| run: | | |
| bse get-basis 6-31g nwchem | |
| - name: Run documentation tests | |
| if: matrix.os == 'ubuntu-latest' | |
| working-directory: ./docs | |
| run: | | |
| ln -s ../basis_set_exchange/tests/fakedata ${HOME}/my_data_dir | |
| make doctest && make html |