Update _density_correlations.py module docstring #1391
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| name: Build Python wheels | |
| on: | |
| push: | |
| branches: [main] | |
| tags: ["*"] | |
| pull_request: | |
| paths: | |
| # build wheels in PR if this file changed | |
| - '.github/workflows/build-wheels.yml' | |
| # build wheels in PR if any of the build system files changed | |
| - '**/VERSION' | |
| - '**/setup.py' | |
| - '**/pyproject.toml' | |
| - '**/MANIFEST.in' | |
| - '**/Cargo.toml' | |
| - '**/CMakeLists.txt' | |
| - '**/build.rs' | |
| concurrency: | |
| group: wheels-${{ github.ref }} | |
| cancel-in-progress: ${{ github.ref != 'refs/heads/main' }} | |
| env: | |
| FEATOMIC_NO_LOCAL_DEPS: "1" | |
| jobs: | |
| build-wheels: | |
| runs-on: ${{ matrix.os }} | |
| name: ${{ matrix.name }} | |
| strategy: | |
| matrix: | |
| include: | |
| - name: x86_64 Linux | |
| os: ubuntu-22.04 | |
| rust-target: x86_64-unknown-linux-gnu | |
| cibw-arch: x86_64 | |
| - name: arm64 Linux | |
| os: ubuntu-22.04 | |
| rust-target: aarch64-unknown-linux-gnu | |
| cibw-arch: aarch64 | |
| - name: x86_64 macOS | |
| os: macos-13 | |
| rust-target: x86_64-apple-darwin | |
| cibw-arch: x86_64 | |
| - name: M1 macOS | |
| os: macos-14 | |
| rust-target: aarch64-apple-darwin | |
| cibw-arch: arm64 | |
| - name: x86_64 Windows | |
| os: windows-2019 | |
| rust-target: x86_64-pc-windows-msvc | |
| cibw-arch: AMD64 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: setup rust | |
| uses: dtolnay/rust-toolchain@master | |
| with: | |
| toolchain: stable | |
| target: ${{ matrix.rust-target }} | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.12" | |
| - name: install dependencies | |
| run: python -m pip install cibuildwheel twine | |
| - name: Set up QEMU for docker | |
| if: matrix.os == 'ubuntu-22.04' | |
| uses: docker/setup-qemu-action@v3 | |
| - name: build manylinux with rust docker image | |
| if: matrix.os == 'ubuntu-22.04' | |
| run: docker build -t rustc-manylinux2014_${{ matrix.cibw-arch }} python/scripts/rustc-manylinux2014_${{ matrix.cibw-arch }} | |
| - name: build featomic wheel | |
| run: python -m cibuildwheel python/featomic | |
| env: | |
| CIBW_BUILD: cp312-* | |
| CIBW_SKIP: "*musllinux*" | |
| CIBW_ARCHS: ${{ matrix.cibw-arch }} | |
| CIBW_BUILD_VERBOSITY: 1 | |
| CIBW_MANYLINUX_X86_64_IMAGE: rustc-manylinux2014_x86_64 | |
| CIBW_MANYLINUX_AARCH64_IMAGE: rustc-manylinux2014_aarch64 | |
| CIBW_REPAIR_WHEEL_COMMAND_MACOS: "delocate-wheel --ignore-missing-dependencies --require-archs {delocate_archs} -w {dest_dir} -v {wheel}" | |
| CIBW_REPAIR_WHEEL_COMMAND_LINUX: "auditwheel repair --exclude libmetatensor.so -w {dest_dir} {wheel}" | |
| CIBW_ENVIRONMENT: > | |
| MACOSX_DEPLOYMENT_TARGET=11 | |
| FEATOMIC_NO_LOCAL_DEPS=1 | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: wheel-${{ matrix.os }}-${{ matrix.cibw-arch }} | |
| path: ./wheelhouse/*.whl | |
| build-torch-wheels: | |
| runs-on: ${{ matrix.os }} | |
| name: ${{ matrix.name }} (torch v${{ matrix.torch-version }}) | |
| strategy: | |
| matrix: | |
| torch-version: ['2.1', '2.2', '2.3', '2.4', '2.5'] | |
| arch: ['arm64', 'x86_64'] | |
| os: ['ubuntu-22.04', 'macos-13', 'macos-14', 'windows-2019'] | |
| exclude: | |
| # remove mismatched arch for macOS | |
| - {os: macos-14, arch: x86_64} | |
| - {os: macos-13, arch: arm64} | |
| # no arm64-windows build | |
| - {os: windows-2019, arch: arm64} | |
| # arch x86_64 on macos is only supported for torch <2.3 | |
| - {os: macos-13, arch: x86_64, torch-version: '2.3'} | |
| - {os: macos-13, arch: x86_64, torch-version: '2.4'} | |
| - {os: macos-13, arch: x86_64, torch-version: '2.5'} | |
| include: | |
| # add `cibw-arch` and `rust-target` to the different configurations | |
| - name: x86_64 Linux | |
| os: ubuntu-22.04 | |
| arch: x86_64 | |
| rust-target: x86_64-unknown-linux-gnu | |
| cibw-arch: x86_64 | |
| - name: arm64 Linux | |
| os: ubuntu-22.04 | |
| arch: arm64 | |
| rust-target: aarch64-unknown-linux-gnu | |
| cibw-arch: aarch64 | |
| - name: x86_64 macOS | |
| os: macos-13 | |
| arch: x86_64 | |
| rust-target: x86_64-apple-darwin | |
| cibw-arch: x86_64 | |
| - name: arm64 macOS | |
| os: macos-14 | |
| arch: arm64 | |
| rust-target: aarch64-apple-darwin | |
| cibw-arch: arm64 | |
| - name: x86_64 Windows | |
| os: windows-2019 | |
| arch: x86_64 | |
| rust-target: x86_64-pc-windows-msvc | |
| cibw-arch: AMD64 | |
| # add the right python version for each torch version | |
| - {torch-version: '2.1', python-version: '3.11', cibw-python: 'cp311-*'} | |
| - {torch-version: '2.2', python-version: '3.12', cibw-python: 'cp312-*'} | |
| - {torch-version: '2.3', python-version: '3.12', cibw-python: 'cp312-*'} | |
| - {torch-version: '2.4', python-version: '3.12', cibw-python: 'cp312-*'} | |
| - {torch-version: '2.5', python-version: '3.12', cibw-python: 'cp312-*'} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: setup rust | |
| uses: dtolnay/rust-toolchain@master | |
| with: | |
| toolchain: stable | |
| target: ${{ matrix.rust-target }} | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: install dependencies | |
| run: python -m pip install cibuildwheel | |
| - name: Set up QEMU for docker | |
| if: matrix.os == 'ubuntu-22.04' | |
| uses: docker/setup-qemu-action@v3 | |
| - name: build manylinux with rust docker image | |
| if: matrix.os == 'ubuntu-22.04' | |
| run: docker buildx build -t rustc-manylinux2014_${{ matrix.cibw-arch }} python/scripts/rustc-manylinux2014_${{ matrix.cibw-arch }} | |
| - name: build featomic-torch wheel | |
| run: python -m cibuildwheel python/featomic_torch | |
| env: | |
| CIBW_BUILD: ${{ matrix.cibw-python}} | |
| CIBW_SKIP: "*musllinux*" | |
| CIBW_ARCHS: ${{ matrix.cibw-arch }} | |
| CIBW_BUILD_VERBOSITY: 1 | |
| CIBW_MANYLINUX_X86_64_IMAGE: rustc-manylinux2014_x86_64 | |
| CIBW_MANYLINUX_AARCH64_IMAGE: rustc-manylinux2014_aarch64 | |
| # FEATOMIC_NO_LOCAL_DEPS is set to 1 when building a tag of | |
| # featomic-torch, which will force to use the version of featomic | |
| # already released on PyPI. Otherwise, this will use the version of | |
| # featomic from git checkout (in case there are unreleased breaking | |
| # changes). This means we can not release breaking changes in featomic | |
| # and v-torch by putting a tag on the same commit. Instead featomic | |
| # must be fully released before we start the build of featomic-torch | |
| # wheels. | |
| CIBW_ENVIRONMENT: > | |
| FEATOMIC_NO_LOCAL_DEPS=${{ startsWith(github.ref, 'refs/tags/featomic-torch-v') && '1' || '0' }} | |
| FEATOMIC_TORCH_BUILD_WITH_TORCH_VERSION=${{ matrix.torch-version }}.* | |
| PIP_EXTRA_INDEX_URL=https://download.pytorch.org/whl/cpu | |
| MACOSX_DEPLOYMENT_TARGET=11 | |
| # do not complain for missing libtorch.so, libfeatomic.so, & co | |
| CIBW_REPAIR_WHEEL_COMMAND_MACOS: | | |
| delocate-wheel --ignore-missing-dependencies \ | |
| --require-archs {delocate_archs} \ | |
| -w {dest_dir} -v {wheel} | |
| CIBW_REPAIR_WHEEL_COMMAND_LINUX: | | |
| auditwheel repair --exclude libfeatomic.so \ | |
| --exclude libmetatensor.so \ | |
| --exclude libmetatensor_torch.so \ | |
| --exclude libtorch.so \ | |
| --exclude libtorch_cpu.so \ | |
| --exclude libc10.so \ | |
| -w {dest_dir} {wheel} | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: torch-single-version-wheel-${{ matrix.torch-version }}-${{ matrix.os }}-${{ matrix.arch }} | |
| path: ./wheelhouse/*.whl | |
| merge-torch-wheels: | |
| needs: build-torch-wheels | |
| runs-on: ubuntu-22.04 | |
| name: merge featomic-torch ${{ matrix.name }} | |
| strategy: | |
| matrix: | |
| include: | |
| - name: x86_64 Linux | |
| os: ubuntu-22.04 | |
| arch: x86_64 | |
| - name: arm64 Linux | |
| os: ubuntu-22.04 | |
| arch: arm64 | |
| - name: x86_64 macOS | |
| os: macos-13 | |
| arch: x86_64 | |
| - name: arm64 macOS | |
| os: macos-14 | |
| arch: arm64 | |
| - name: x86_64 Windows | |
| os: windows-2019 | |
| arch: x86_64 | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Download wheels | |
| uses: actions/download-artifact@v4 | |
| with: | |
| pattern: torch-single-version-wheel-*-${{ matrix.os }}-${{ matrix.arch }} | |
| merge-multiple: false | |
| path: dist | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.12" | |
| - name: install dependencies | |
| run: python -m pip install twine wheel | |
| - name: merge wheels | |
| run: | | |
| # collect all torch versions used for the build | |
| REQUIRES_TORCH=$(find dist -name "*.whl" -exec unzip -p {} "featomic_torch-*.dist-info/METADATA" \; | grep "Requires-Dist: torch") | |
| MERGED_TORCH_REQUIRE=$(python scripts/create-torch-versions-range.py "$REQUIRES_TORCH") | |
| echo MERGED_TORCH_REQUIRE=$MERGED_TORCH_REQUIRE | |
| # unpack all single torch versions wheels in the same directory | |
| mkdir dist/unpacked | |
| find dist -name "*.whl" -print -exec python -m wheel unpack --dest dist/unpacked/ {} ';' | |
| sed -i "s/Requires-Dist: torch.*/$MERGED_TORCH_REQUIRE/" dist/unpacked/featomic_torch-*/featomic_torch-*.dist-info/METADATA | |
| echo "\n\n METADATA = \n\n" | |
| cat dist/unpacked/featomic_torch-*/featomic_torch-*.dist-info/METADATA | |
| # check the right metadata was added to the file. grep will exit with | |
| # code `1` if the line is not found, which will stop CI | |
| grep "$MERGED_TORCH_REQUIRE" dist/unpacked/featomic_torch-*/featomic_torch-*.dist-info/METADATA | |
| # repack the directory as a new wheel | |
| mkdir wheelhouse | |
| python -m wheel pack --dest wheelhouse/ dist/unpacked/* | |
| - name: check wheels with twine | |
| run: twine check wheelhouse/* | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: torch-wheel-${{ matrix.os }}-${{ matrix.arch }} | |
| path: ./wheelhouse/*.whl | |
| build-sdist: | |
| runs-on: ubuntu-22.04 | |
| name: sdist | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: "3.12" | |
| - name: build featomic sdist | |
| run: | | |
| pip install build | |
| python -m build --sdist python/featomic | |
| - name: build featomic-torch sdist | |
| run: | | |
| python -m build --sdist python/featomic_torch | |
| - name: create C++ tarballs | |
| run: | | |
| ./scripts/package-featomic.sh dist/cxx/ | |
| ./scripts/package-featomic-torch.sh dist/cxx/ | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: sdist | |
| path: | | |
| dist/*.tar.gz | |
| dist/cxx/*.tar.gz | |
| merge-and-release: | |
| name: Merge and release wheels/sdists | |
| needs: [build-wheels, merge-torch-wheels, build-sdist] | |
| runs-on: ubuntu-22.04 | |
| permissions: | |
| contents: write | |
| steps: | |
| - name: Download featomic wheels | |
| uses: actions/download-artifact@v4 | |
| with: | |
| path: wheels | |
| pattern: wheel-* | |
| merge-multiple: true | |
| - name: Download featomic-torch wheels | |
| uses: actions/download-artifact@v4 | |
| with: | |
| path: wheels | |
| pattern: torch-wheel-* | |
| merge-multiple: true | |
| - name: Download sdists | |
| uses: actions/download-artifact@v4 | |
| with: | |
| path: wheels | |
| name: sdist | |
| - name: Re-upload a single wheels artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: wheels | |
| path: | | |
| wheels/* | |
| wheels/cxx/* | |
| - name: upload to GitHub release (featomic) | |
| if: startsWith(github.ref, 'refs/tags/featomic-v') | |
| uses: softprops/action-gh-release@v2 | |
| with: | |
| files: | | |
| wheels/cxx/featomic-cxx-*.tar.gz | |
| wheels/featomic-* | |
| prerelease: ${{ contains(github.ref, '-rc') }} | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| - name: upload to GitHub release (featomic-torch) | |
| if: startsWith(github.ref, 'refs/tags/featomic-torch-v') | |
| uses: softprops/action-gh-release@v2 | |
| with: | |
| files: | | |
| wheels/cxx/featomic-torch-cxx-*.tar.gz | |
| wheels/featomic_torch-* | |
| prerelease: ${{ contains(github.ref, '-rc') }} | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} |