v2023.9.10 #77
Workflow file for this run
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| # Runs the complete test suite incl. many external command line dependencies (like Openbabel) | |
| # as well as the pymatgen.ext package. Coverage is computed based on this workflow. | |
| name: Release | |
| on: | |
| release: | |
| types: [published] | |
| workflow_dispatch: | |
| inputs: | |
| task: | |
| type: choice | |
| options: [release, release_only] | |
| default: release | |
| description: Only run tests or release a new version of pymatgen to PyPI after tests pass. | |
| permissions: | |
| contents: read | |
| jobs: | |
| test: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: ["3.11"] | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| MPLBACKEND: Agg # https://github.com/orgs/community/discussions/26434 | |
| PMG_TEST_FILES_DIR: ${{ github.workspace }}/tests/files | |
| GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries | |
| PMG_VASP_PSP_DIR: ${{ github.workspace }}/tests/files | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| cache: pip | |
| cache-dependency-path: setup.py | |
| - name: Copy GULP to bin | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| sudo cp cmd_line/gulp/Linux_64bit/* /usr/local/bin/ | |
| - name: Install Bader | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| wget http://theory.cm.utexas.edu/henkelman/code/bader/download/bader_lnx_64.tar.gz | |
| tar xvzf bader_lnx_64.tar.gz | |
| sudo mv bader /usr/local/bin/ | |
| continue-on-error: true # This is not critical to succeed. | |
| - name: Install Enumlib | |
| if: matrix.os == 'ubuntu-latest' | |
| run: | | |
| git clone --recursive https://github.com/msg-byu/enumlib.git | |
| cd enumlib/symlib/src | |
| export F90=gfortran | |
| make | |
| cd ../../src | |
| make enum.x | |
| sudo mv enum.x /usr/local/bin/ | |
| cd .. | |
| sudo cp aux_src/makeStr.py /usr/local/bin/ | |
| continue-on-error: true # This is not critical to succeed. | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip wheel | |
| python -m pip install numpy cython packaging | |
| python -m pip install -e '.[dev,optional]' | |
| - name: pytest | |
| if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release') | |
| run: | | |
| rm -rf .coverage* coverage* | |
| pytest --cov=pymatgen tests | |
| - name: Upload coverage reports to Codecov | |
| if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release') | |
| uses: codecov/codecov-action@v3 | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| verbose: true | |
| build_sdist: | |
| needs: test | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| name: Install Python | |
| with: | |
| python-version: "3.10" | |
| - run: | | |
| python -m pip install build | |
| pip install -e . | |
| - name: Build sdist | |
| run: python -m build --sdist | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| path: dist/*.tar.gz | |
| build_wheels: | |
| needs: test | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, macos-latest, windows-latest] | |
| python-version: ["39", "310", "311"] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Build wheels | |
| uses: pypa/[email protected] | |
| env: | |
| CIBW_BUILD: cp${{ matrix.python-version }}-* | |
| - name: Save artifact | |
| uses: actions/upload-artifact@v3 | |
| with: | |
| path: ./wheelhouse/*.whl | |
| release: | |
| needs: [build_wheels, build_sdist] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| # For pypi trusted publishing | |
| id-token: write | |
| steps: | |
| - name: Set up Python 3.11 | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: 3.11 | |
| - name: Get build artifacts | |
| uses: actions/download-artifact@v3 | |
| with: | |
| name: artifact | |
| path: dist | |
| - name: Publish to PyPi | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| skip-existing: true | |
| verbose: true |