0.14.1 #78
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| name: Publish | |
| on: | |
| release: | |
| types: [published] | |
| workflow_dispatch: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }} | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash | |
| env: | |
| CP2K_VERSION: "2023.1" | |
| TAG: "3.2.0" # The nlesc-nano/nano-qmflows-manylinux tag | |
| PY_COLORS: "1" | |
| jobs: | |
| build_wheels: | |
| name: Build wheels cp39-${{ matrix.buildplat[1] }} | |
| runs-on: ${{ matrix.buildplat[0] }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| buildplat: | |
| - [ubuntu-latest, manylinux_x86_64] | |
| - [ubuntu-latest, manylinux_aarch64] | |
| - [macos-latest, macosx_x86_64] | |
| - [macos-latest, macosx_arm64] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up QEMU | |
| if: matrix.buildplat[1] == 'manylinux_aarch64' | |
| uses: docker/setup-qemu-action@v3 | |
| with: | |
| platforms: arm64 | |
| - name: Get MacOS build dependencies | |
| if: matrix.buildplat[0] == 'macos-latest' | |
| env: | |
| BUILD_PLAT: ${{ matrix.buildplat[1] }} | |
| run: | | |
| curl -Lsf https://github.com/nlesc-nano/nano-qmflows-manylinux/releases/download/$TAG/$BUILD_PLAT.tar.gz -o $BUILD_PLAT.tar.gz | |
| tar -xzf $BUILD_PLAT.tar.gz | |
| cp -r $BUILD_PLAT/bin/* /usr/local/bin/ | |
| sudo cp -r $BUILD_PLAT/lib/* /usr/local/lib/ | |
| cp -r $BUILD_PLAT/include/* /usr/local/include/ | |
| cp -r $BUILD_PLAT/share/* /usr/local/share/ | |
| - name: Enable aarch64/arm64 compilation | |
| if: matrix.buildplat[1] == 'manylinux_aarch64' || matrix.buildplat[1] == 'macosx_arm64' | |
| run: | | |
| echo "CIBW_ARCHS_LINUX=aarch64" >> $GITHUB_ENV | |
| echo "CIBW_ARCHS_MACOS=arm64" >> $GITHUB_ENV | |
| - name: Build wheels | |
| uses: pypa/[email protected] | |
| env: | |
| CIBW_BUILD: cp39-${{ matrix.buildplat[1] }} | |
| CIBW_MANYLINUX_AARCH64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_aarch64-qmflows:${{ env.TAG }}" | |
| CIBW_MANYLINUX_X86_64_IMAGE: "ghcr.io/nlesc-nano/manylinux2014_x86_64-qmflows:${{ env.TAG }}" | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: wheels | |
| path: ./wheelhouse/*.whl | |
| test_wheels_x86_64: | |
| name: Test wheels ${{ matrix.version[0] }}-${{ matrix.buildplat[1] }} | |
| runs-on: ${{ matrix.buildplat[0] }} | |
| needs: [build_wheels] | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| buildplat: | |
| - [ubuntu-latest, manylinux_x86_64, manylinux2014_x86_64] | |
| - [macos-latest, macosx_x86_64, macosx_10_14_x86_64] | |
| version: | |
| - ["cp38", "3.8"] | |
| - ["cp39", "3.9"] | |
| - ["cp310", "3.10"] | |
| - ["cp311", "3.11"] | |
| - ["cp312", "3.12"] | |
| exclude: | |
| - buildplat: [macos-latest, macosx_x86_64, macosx_10_14_x86_64] | |
| version: ["cp312", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.version[1] }} | |
| - uses: actions/download-artifact@v3 | |
| with: | |
| name: wheels | |
| path: dist | |
| # TODO: Remove the manual h5py building once h5py 3.10 has been released with cp312 wheels | |
| - name: Install dependencies | |
| run: | | |
| WHL_NAME=$(python scripts/get_whl_name.py dist ${{ matrix.buildplat[2] }}) | |
| if [[ "${{ matrix.version }}" == '3.12' ]]; then | |
| sudo apt-get update | |
| sudo apt-get install libhdf5-dev | |
| pip install git+https://github.com/h5py/h5py@89e1e2e78d7fb167d2a67c9a8354ced6491160fe | |
| fi | |
| pip install "$WHL_NAME"[test] --prefer-binary | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Install CP2K | |
| run: | | |
| case "${{ matrix.buildplat[0] }}" in | |
| "ubuntu-latest") | |
| bash scripts/download_cp2k.sh x86_64 $CP2K_VERSION ;; | |
| "macos-latest") | |
| brew update && brew install cp2k ;; | |
| esac | |
| - name: CP2K info | |
| run: cp2k.ssmp --version | |
| - name: Test with pytest | |
| run: | | |
| bash scripts/prepare_test_dir.sh | |
| cd /tmp/nanoqm | |
| case "${{ github.event_name }}" in | |
| "release") | |
| export IS_RELEASE=1 ;; | |
| *) | |
| export IS_RELEASE=0 ;; | |
| esac | |
| pytest -m "not (slow or long)" | |
| test_wheels_aarch64: | |
| name: Test wheels ${{ matrix.version[0] }}-${{ matrix.buildplat[1] }} | |
| runs-on: ${{ matrix.buildplat[0] }} | |
| needs: [build_wheels] | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| buildplat: | |
| - [ubuntu-latest, manylinux_aarch64] | |
| version: | |
| - ["cp38", "python3.8"] | |
| - ["cp39", "python3.9"] | |
| - ["cp310", "python3.10"] | |
| - ["cp311", "python3.11"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/download-artifact@v3 | |
| with: | |
| name: wheels | |
| path: dist | |
| - uses: uraimo/run-on-arch-action@v2 | |
| name: Test with pytest | |
| with: | |
| arch: aarch64 | |
| distro: ubuntu_latest | |
| dockerRunArgs: | | |
| --volume "${{github.workspace}}:/workspace" | |
| --env CP2K_VERSION=${CP2K_VERSION} | |
| install: | | |
| echo "\n::group::Install Python" | |
| apt update | |
| apt install -y software-properties-common | |
| add-apt-repository ppa:deadsnakes/ppa | |
| apt install -y ${{ matrix.version[1] }}-full | |
| ln -sf /usr/bin/${{ matrix.version[1] }} /usr/bin/python | |
| ln -sf /usr/bin/${{ matrix.version[1] }} /usr/bin/python3 | |
| export PYTHONPATH=/usr/bin/${{ matrix.version[1] }} | |
| echo "\n::group::Install pip" | |
| apt install -y python3-pip | |
| echo "\n::group::Install curl" | |
| apt install -y curl | |
| run: | | |
| cd /workspace | |
| echo "\n::group::Install CP2K" | |
| bash scripts/download_cp2k.sh aarch64 $CP2K_VERSION | |
| echo "\n::group::Install the package" | |
| WHL_NAME=$(python scripts/get_whl_name.py dist manylinux2014_aarch64) | |
| pip install $WHL_NAME[test] --prefer-binary | |
| echo "\n::group::Python info" | |
| python --version | |
| pip list | |
| echo "\n::group::Run tests" | |
| bash scripts/prepare_test_dir.sh | |
| cd /tmp/nanoqm | |
| case "${{ github.event_name }}" in | |
| "release") | |
| export IS_RELEASE=1 ;; | |
| *) | |
| export IS_RELEASE=0 ;; | |
| esac | |
| pytest -m "not (slow or long)" | |
| build_sdist: | |
| name: Build sdist | |
| runs-on: ubuntu-latest | |
| env: | |
| QMFLOWS_INCLUDEDIR: "" | |
| QMFLOWS_LIBDIR: "" | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.x" | |
| - name: Install dependencies | |
| run: pip install build | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Build sdist | |
| run: | | |
| python -m build --sdist | |
| tree dist | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: wheels | |
| path: ./dist/*.tar.gz | |
| test_sdist: | |
| name: Test sdist | |
| runs-on: ubuntu-latest | |
| needs: [build_sdist] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install CP2K | |
| run: bash scripts/download_cp2k.sh x86_64 $CP2K_VERSION | |
| - name: Info CP2K | |
| run: cp2k.ssmp --version | |
| - name: Setup conda | |
| uses: s-weigand/setup-conda@v1 | |
| with: | |
| update-conda: true | |
| - uses: actions/download-artifact@v3 | |
| with: | |
| name: wheels | |
| path: dist | |
| - name: Install dependencies | |
| run: | | |
| conda install -c conda-forge pip boost eigen "libint>=2.6.0" highfive | |
| TGZ_NAME=$(python scripts/get_whl_name.py dist 'tar\.gz') | |
| pip install $TGZ_NAME[test] | |
| - name: Conda info | |
| run: conda info | |
| - name: Conda list | |
| run: conda list | |
| - name: Test with pytest | |
| run: | | |
| bash scripts/prepare_test_dir.sh | |
| cd /tmp/nanoqm | |
| case "${{ github.event_name }}" in | |
| "release") | |
| export IS_RELEASE=1 ;; | |
| *) | |
| export IS_RELEASE=0 ;; | |
| esac | |
| pytest -m "not (slow or long)" | |
| upload_wheels: | |
| name: Upload wheels & sdist | |
| runs-on: ubuntu-latest | |
| needs: [test_sdist, test_wheels_x86_64, test_wheels_aarch64] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - uses: actions/download-artifact@v3 | |
| with: | |
| name: wheels | |
| path: dist | |
| - name: Set up Python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.*" | |
| - name: Install dependencies | |
| run: pip install twine | |
| - name: Python info | |
| run: | | |
| which python | |
| python --version | |
| - name: Installed packages | |
| run: pip list | |
| - name: Validate wheels | |
| run: | | |
| tree dist | |
| twine check dist/* | |
| - name: Publish wheels | |
| if: github.event_name == 'release' | |
| uses: pypa/gh-action-pypi-publish@release/v1 | |
| with: | |
| user: __token__ | |
| password: ${{ secrets.PYPI_TOKEN }} | |
| - name: Attach wheels to GitHub release | |
| if: github.event_name == 'release' | |
| uses: AButler/[email protected] | |
| with: | |
| files: 'dist/*' | |
| repo-token: ${{ secrets.GITHUB_TOKEN }} |