CI #890
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| name: CI | |
| on: | |
| push: | |
| # Run CI on all pushed branches. | |
| branches: "*" | |
| # Run CI on all versioned tags. | |
| tags: "[0-9]+.[0-9]+.[0-9]+" | |
| # Run CI nightly at 03:00 PST (11:00 UTC). | |
| schedule: | |
| - cron: "0 11 * * *" | |
| # Allow maintainers to manually trigger the build. | |
| workflow_dispatch: {} | |
| jobs: | |
| test: | |
| name: Test on py${{ matrix.python-version }}/${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-latest, ubuntu-latest, macOS-13] | |
| python-version: ["3.9", "3.10", "3.11", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| # Cache our conda packages. | |
| # More info: https://github.com/conda-incubator/setup-miniconda#caching-packages | |
| - name: Cache conda environment | |
| uses: actions/cache@v3 | |
| env: | |
| # Increase this value to reset cache if environment.yml has not changed | |
| CACHE_NUMBER: 0 | |
| with: | |
| path: ~/conda_pkgs_dir | |
| key: | |
| ${{ runner.os }}-py${{ matrix.python-version }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }} | |
| # More info on options: https://github.com/conda-incubator/setup-miniconda | |
| - name: Set up Anaconda environment | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: environment.yml | |
| channels: conda-forge,defaults | |
| activate-environment: mdsapt | |
| auto-update-conda: false | |
| auto-activate-base: false | |
| #use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly! | |
| # TODO: make pyright happier someday in the future | |
| # - name: Type-check | |
| # shell: bash -l {0} | |
| # run: | | |
| # pyright mdsapt | |
| - name: Run tests | |
| shell: bash -l {0} | |
| run: | | |
| pytest -v ./mdsapt --cov=mdsapt --cov-report=xml | |
| - name: Upload CodeCov | |
| uses: codecov/codecov-action@v2 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} | |
| - name: Install MDSAPT package | |
| shell: bash -l {0} | |
| run: | | |
| python -m pip install . --no-deps | |
| conda list | |
| package: | |
| name: Packaging py${{ matrix.python-version }}/${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| needs: test | |
| if: startsWith(github.ref, 'refs/tags') # only do this on tags | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| os: [macOS-13, ubuntu-latest] | |
| python-version: [3.9, 3.10, 3.11, 3.12] | |
| include: | |
| - os: macOS-latest | |
| output-folder: osx-64 | |
| - os: ubuntu-latest | |
| output-folder: linux-64 | |
| steps: | |
| - uses: actions/checkout@v2 | |
| # Cache our conda packages. | |
| # More info: https://github.com/conda-incubator/setup-miniconda#caching-packages | |
| - name: Cache conda environment | |
| uses: actions/cache@v2 | |
| env: | |
| # Increase this value to reset cache if environment.yml has not changed | |
| CACHE_NUMBER: 0 | |
| with: | |
| path: ~/conda_pkgs_dir | |
| key: | |
| ${{ runner.os }}-py${{ matrix.python-version }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('devtools/deploy/environment.yml') }} | |
| # More info on options: https://github.com/conda-incubator/setup-miniconda | |
| - name: Set up Anaconda environment | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| environment-file: devtools/deploy/environment.yml | |
| channels: psi4,conda-forge | |
| activate-environment: mdsapt-build | |
| auto-update-conda: false | |
| auto-activate-base: false | |
| #use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly! | |
| - name: Build MDSAPT conda package | |
| # conda requires this special shell | |
| shell: bash -l {0} | |
| run: conda build -c psi4 -c conda-forge --output-folder . . | |
| - name: Upload MDSAPT conda package | |
| # conda requires this special shell | |
| shell: bash -l {0} | |
| if: startsWith(github.ref, 'refs/tags') # only do this on tags | |
| env: | |
| ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_API_TOKEN }} | |
| run: anaconda upload --label main ${{ matrix.output-folder }}/*.tar.bz2 | |
| verify: | |
| name: Test installing py${{ matrix.python-version }}/${{ matrix.os }} | |
| runs-on: ${{ matrix.os }} | |
| if: startsWith(github.ref, 'refs/tags') # only do this on tags | |
| needs: package | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macOS-latest, macOS-13, ubuntu-latest] | |
| python-version: [3.9, 3.10, 3.11, 3.12] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| # More info on options: https://github.com/conda-incubator/setup-miniconda | |
| - name: Create Anaconda environment | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: mdsapt-test | |
| auto-update-conda: false | |
| auto-activate-base: false | |
| - name: Install mdsapt from mdsapt-testing | |
| shell: bash -l {0} | |
| # NOTE: psi4 must be first channel | |
| run: > | |
| conda install -c psi4 -c defaults -c conda-forge -c mdsapt-testing mdsapt | |
| - name: Test importing mdsapt | |
| shell: bash -l {0} | |
| run: > | |
| python3 -c "import mdsapt" | |
| lint-and-format: | |
| # These checks are much faster and don't actually need to install any packages. | |
| name: Run fast checks over code | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Install formatter and linter | |
| run: | | |
| pip install autopep8 pylint | |
| - name: Lint code | |
| run: | | |
| pylint --fail-under=9.5 --disable=E,R mdsapt | |
| - name: Ensure formatting | |
| run: | | |
| autopep8 -r mdsapt --diff --exit-code |