Publish #8
Workflow file for this run
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| name: Publish | |
| on: | |
| release: | |
| types: | |
| # Note: editing the prerelease then marking as release does not trigger | |
| # this pipeline | |
| # - prereleased | |
| - released | |
| workflow_dispatch: | |
| jobs: | |
| release-pypi-linux: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Build wheels | |
| run: | | |
| docker run --rm -v ${{ github.workspace }}:/src/pyscf \ | |
| -e CMAKE_BUILD_PARALLEL_LEVEL=4 -e CMAKE_CONFIGURE_ARGS="-DENABLE_SMD=ON" \ | |
| pyscf/pyscf-pypa-env:latest \ | |
| bash /src/pyscf/docker/pypa-env/build-wheels.sh | |
| - name: List available wheels | |
| run: | | |
| ls ${{ github.workspace }}/linux-wheels | |
| - name: Publish to PyPI | |
| # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags') | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| user: __token__ | |
| #password: ${{ secrets.PYPI_TEST_API_TOKEN }} | |
| #repository_url: https://test.pypi.org/legacy/ | |
| password: ${{ secrets.PYPI_API_TOKEN }} | |
| packages-dir: ${{ github.workspace }}/linux-wheels | |
| verbose: true | |
| release-pypi-aarch64: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| pyver: [cp39-cp39] | |
| fail-fast: false | |
| env: | |
| img: quay.io/pypa/manylinux2014_aarch64:2023-03-12-25fd859 | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v3 | |
| - name: Set up QEMU | |
| id: qemu | |
| uses: docker/setup-qemu-action@v2 | |
| - name: Build Wheel | |
| run: | | |
| docker run --rm -v ${{ github.workspace }}:/src/pyscf:rw --workdir=/src/pyscf \ | |
| ${{ env.img }} \ | |
| bash -exc '/opt/python/${{ matrix.pyver }}/bin/pip install --upgrade pip setuptools && \ | |
| yum install -y epel-release && \ | |
| yum-config-manager --enable epel && \ | |
| yum install -y openblas-devel gcc && \ | |
| export src=${GITHUB_WORKSPACE:-/src/pyscf} && \ | |
| export dst=${GITHUB_WORKSPACE:-/src/pyscf}/linux-wheels && \ | |
| export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF -DENABLE_SMD=ON" && \ | |
| export CMAKE_BUILD_PARALLEL_LEVEL=4 && \ | |
| mkdir -p /root/wheelhouse $src/linux-wheels && \ | |
| sed -i "/ if basename(fn) not in needed_libs:/s/basename.*libs/1/" /opt/_internal/pipx/venvs/auditwheel/lib/python*/site-packages/auditwheel/wheel_abi.py && \ | |
| /opt/python/${{ matrix.pyver }}/bin/pip wheel -v --no-deps --no-clean -w /root/wheelhouse $src && \ | |
| export whl=`ls /root/wheelhouse/pyscf-*-linux_*.whl` && \ | |
| auditwheel -v repair "$whl" --lib-sdir /lib -w $dst' | |
| - name: List available wheels | |
| run: | | |
| ls ${{ github.workspace }}/linux-wheels | |
| - name: Publish to PyPI | |
| # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags') | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| user: __token__ | |
| #password: ${{ secrets.PYPI_TEST_API_TOKEN }} | |
| #repository_url: https://test.pypi.org/legacy/ | |
| password: ${{ secrets.PYPI_API_TOKEN }} | |
| packages-dir: ${{ github.workspace }}/linux-wheels | |
| verbose: true | |
| release-pypi-sdist: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Build sdist | |
| run: | | |
| pip install build | |
| python3 -m build -s | |
| - name: List available sdist | |
| run: | | |
| ls ${{ github.workspace }}/dist | |
| - name: Publish to PyPI | |
| # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags') | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| user: __token__ | |
| #password: ${{ secrets.PYPI_TEST_API_TOKEN }} | |
| #repository_url: https://test.pypi.org/legacy/ | |
| password: ${{ secrets.PYPI_API_TOKEN }} | |
| packages-dir: ${{ github.workspace }}/dist | |
| verbose: true | |
| release-pypi-macos-x86: | |
| name: Build wheels for macos | |
| runs-on: macos-12 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Build wheels | |
| uses: pypa/cibuildwheel@v2.14.1 | |
| env: | |
| CIBW_BUILD: cp311-macosx_x86_64 | |
| CIBW_BUILD_VERBOSITY: "1" | |
| CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF -DENABLE_SMD=ON" | |
| CMAKE_BUILD_PARALLEL_LEVEL: "4" | |
| with: | |
| output-dir: mac-wheels | |
| - name: List available wheels | |
| run: | | |
| ls mac-wheels | |
| - name: Publish to PyPI | |
| run: | | |
| pip3 install twine | |
| export TWINE_USERNAME=__token__ | |
| export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}" | |
| twine upload --verbose mac-wheels/* | |
| release-pypi-macos-arm64: | |
| name: Build wheels for Apple M chips | |
| runs-on: macos-12 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Build wheels | |
| uses: pypa/cibuildwheel@v2.14.1 | |
| env: | |
| CIBW_BUILD: cp311-macosx_arm64 | |
| CIBW_BUILD_VERBOSITY: "1" | |
| # Cross-platform build for arm64 wheels on x86 platform | |
| CIBW_ARCHS_MACOS: "x86_64 universal2 arm64" | |
| CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF -DENABLE_SMD=OFF" | |
| CMAKE_BUILD_PARALLEL_LEVEL: "4" | |
| CMAKE_OSX_ARCHITECTURES: arm64 | |
| with: | |
| output-dir: mac-wheels | |
| - name: List available wheels | |
| run: | | |
| ls mac-wheels | |
| - name: Publish to PyPI | |
| run: | | |
| pip3 install twine | |
| export TWINE_USERNAME=__token__ | |
| export TWINE_PASSWORD="${{ secrets.PYPI_API_TOKEN }}" | |
| twine upload --verbose mac-wheels/* | |
| release-conda-linux: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup conda | |
| uses: s-weigand/setup-conda@v1 | |
| with: | |
| update-conda: true | |
| conda-channels: anaconda, conda-forge | |
| - run: conda --version | |
| - run: which python | |
| - name: Publish to conda | |
| run: | | |
| export CMAKE_BUILD_PARALLEL_LEVEL=4 | |
| export CMAKE_CONFIGURE_ARGS="-DENABLE_SMD=ON" | |
| export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }} | |
| conda install -y anaconda-client conda-build | |
| conda config --set anaconda_upload yes | |
| conda build --output-folder . conda | |
| # Disable macos conda release for Error during compling: | |
| # MACOSX_DEPLOYMENT_TARGET mismatch: now "10.9" but "10.15" during configure | |
| #release-conda-macos: | |
| # runs-on: macos-latest | |
| # strategy: | |
| # matrix: | |
| # python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"] | |
| # fail-fast: false | |
| # steps: | |
| # - uses: actions/checkout@v3 | |
| # - name: Setup conda | |
| # uses: actions/setup-python@v4 | |
| # with: | |
| # python-version: ${{ matrix.python-version }} | |
| # - name: Publish to conda | |
| # run: | | |
| # $CONDA/bin/conda install -y anaconda-client conda-build | |
| # $CONDA/bin/conda build --output-folder . conda | |
| # export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }} | |
| # $CONDA/bin/conda config --set anaconda_upload yes | |
| # $CONDA/bin/anaconda upload linux-64/*.tar.bz2 | |
| release-docker: | |
| runs-on: ubuntu-latest | |
| needs: release-pypi-linux | |
| steps: | |
| - name: Login to Docker Hub | |
| uses: docker/login-action@v2 | |
| with: | |
| username: pyscf | |
| password: ${{ secrets.DOCKERHUB_TOKEN }} | |
| - id: docker-tag | |
| uses: battila7/get-version-action@v2 | |
| - name: Build and push | |
| id: docker_build | |
| uses: docker/build-push-action@v2 | |
| with: | |
| file: docker/Dockerfile | |
| push: true | |
| tags: pyscf/pyscf:${{ steps.docker-tag.outputs.version-without-v }} | |
| #cache-from: type=local,src=/tmp/.buildx-cache | |
| #cache-to: type=local,dest=/tmp/.buildx-cache | |
| - name: Image digest | |
| run: echo ${{ steps.docker_build.outputs.digest }} |