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LuthafLuthaf
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Build wheels on CI again
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‎.github/workflows/build-wheels.yml‎

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name: Build Python wheels
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on:
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push:
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tags: ["*"]
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pull_request:
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paths:
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# build wheels in PR if this file changed
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- '.github/workflows/build-wheels.yml'
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# build wheels in PR if any of the build system files changed
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- '**/VERSION'
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- '**/setup.py'
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- '**/pyproject.toml'
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- '**/MANIFEST.in'
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- '**/CMakeLists.txt'
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schedule:
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# check the build once a week on mondays
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- cron: '0 10 * * 1'
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concurrency:
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group: python-wheels-${{ github.ref }}
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cancel-in-progress: ${{ github.ref != 'refs/heads/main' }}
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jobs:
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# build-torch-wheels:
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# runs-on: ${{ matrix.os }}
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# name: ${{ matrix.name }} (torch v${{ matrix.torch-version }})
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# strategy:
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# matrix:
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# os: ['ubuntu-22.04', 'ubuntu-22.04-arm', 'macos-13', 'macos-14', 'windows-2022']
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# arch: ['arm64', 'x86_64']
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# torch-version: ['1.12', '1.13', '2.0', '2.1', '2.2', '2.3', '2.4', '2.5', '2.6']
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# exclude:
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# # remove mismatched arch-os combinations
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# - {os: macos-13, arch: arm64}
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# - {os: windows-2022, arch: arm64}
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# - {os: ubuntu-22.04, arch: arm64}
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# - {os: macos-14, arch: x86_64}
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# - {os: ubuntu-22.04-arm, arch: x86_64}
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# # arch arm64 on macos is only supported for torch >= 2.0
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# - {os: macos-14, arch: arm64, torch-version: '1.12'}
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# - {os: macos-14, arch: arm64, torch-version: '1.13'}
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# # arch x86_64 on macos is only supported for torch <2.3
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# - {os: macos-13, arch: x86_64, torch-version: '2.3'}
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# - {os: macos-13, arch: x86_64, torch-version: '2.4'}
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# - {os: macos-13, arch: x86_64, torch-version: '2.5'}
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# - {os: macos-13, arch: x86_64, torch-version: '2.6'}
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# include:
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# # add `cibw-arch` and `rust-target` to the different configurations
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# - name: x86_64 Linux
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# os: ubuntu-22.04
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# arch: x86_64
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# rust-target: x86_64-unknown-linux-gnu
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# cibw-arch: x86_64
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# - name: arm64 Linux
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# os: ubuntu-22.04-arm
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# arch: arm64
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# rust-target: aarch64-unknown-linux-gnu
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# cibw-arch: aarch64
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# - name: x86_64 macOS
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# os: macos-13
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# arch: x86_64
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# rust-target: x86_64-apple-darwin
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# cibw-arch: x86_64
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# - name: arm64 macOS
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# os: macos-14
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# arch: arm64
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# rust-target: aarch64-apple-darwin
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# cibw-arch: arm64
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# - name: x86_64 Windows
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# os: windows-2022
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# arch: x86_64
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# rust-target: x86_64-pc-windows-msvc
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# cibw-arch: AMD64
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# # add the right python version image for each torch version
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# - {torch-version: '1.12', cibw-python: 'cp310-*'}
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# - {torch-version: '1.13', cibw-python: 'cp310-*'}
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# - {torch-version: '2.0', cibw-python: 'cp311-*'}
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# - {torch-version: '2.1', cibw-python: 'cp311-*'}
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# - {torch-version: '2.2', cibw-python: 'cp312-*'}
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# - {torch-version: '2.3', cibw-python: 'cp312-*'}
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# - {torch-version: '2.4', cibw-python: 'cp312-*'}
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# - {torch-version: '2.5', cibw-python: 'cp312-*'}
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# - {torch-version: '2.6', cibw-python: 'cp312-*'}
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# # set the right manylinux image to use
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# - {torch-version: '1.12', manylinux-version: "2014"}
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# - {torch-version: '1.13', manylinux-version: "2014"}
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# - {torch-version: '2.0', manylinux-version: "2014"}
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# - {torch-version: '2.1', manylinux-version: "2014"}
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# - {torch-version: '2.2', manylinux-version: "2014"}
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# - {torch-version: '2.3', manylinux-version: "2014"}
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# - {torch-version: '2.4', manylinux-version: "2014"}
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# - {torch-version: '2.5', manylinux-version: "2014"}
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# # only torch >+ 2.6 on arm64-linux needs the newer manylinux
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# - {torch-version: '2.6', arch: "arm64", manylinux-version: "_2_28"}
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# - {torch-version: '2.6', arch: "x86_64", manylinux-version: "2014"}
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# steps:
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# - uses: actions/checkout@v4
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# with:
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# fetch-depth: 0
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# - name: Set up Python
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# uses: actions/setup-python@v5
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# with:
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# python-version: "3.13"
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# - name: install dependencies
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# run: python -m pip install cibuildwheel
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# - name: build metatomic-torch wheel
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# run: python -m cibuildwheel python/metatomic_torch
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# env:
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# CIBW_BUILD: ${{ matrix.cibw-python}}
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# CIBW_SKIP: "*musllinux*"
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# CIBW_ARCHS: ${{ matrix.cibw-arch }}
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# CIBW_BUILD_VERBOSITY: 1
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# CIBW_MANYLINUX_X86_64_IMAGE: quay.io/pypa/manylinux${{ matrix.manylinux-version }}_x86_64
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# CIBW_MANYLINUX_AARCH64_IMAGE: quay.io/pypa/manylinux${{ matrix.manylinux-version }}_aarch64
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# CIBW_ENVIRONMENT: >
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# METATOMIC_TORCH_BUILD_WITH_TORCH_VERSION=${{ matrix.torch-version }}.*
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# PIP_EXTRA_INDEX_URL=https://download.pytorch.org/whl/cpu
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# MACOSX_DEPLOYMENT_TARGET=11
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# # do not complain for missing shared libraries provided by other packages
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# CIBW_REPAIR_WHEEL_COMMAND_MACOS: |
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# delocate-wheel --ignore-missing-dependencies --require-archs {delocate_archs} -w {dest_dir} -v {wheel}
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# CIBW_REPAIR_WHEEL_COMMAND_LINUX: |
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# auditwheel repair --exclude libmetatensor.so --exclude libmetatensor_torch.so --exclude libtorch.so --exclude libtorch_cpu.so --exclude libc10.so -w {dest_dir} {wheel}
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# - uses: actions/upload-artifact@v4
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# with:
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# name: torch-single-version-wheel-${{ matrix.torch-version }}-${{ matrix.os }}-${{ matrix.arch }}
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# path: ./wheelhouse/*.whl
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# merge-torch-wheels:
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# needs: build-torch-wheels
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# runs-on: ubuntu-22.04
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# name: merge metatomic-torch ${{ matrix.name }}
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# strategy:
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# matrix:
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# include:
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# - name: x86_64 Linux
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# os: ubuntu-22.04
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# arch: x86_64
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# - name: arm64 Linux
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# os: ubuntu-22.04-arm
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# arch: arm64
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# - name: x86_64 macOS
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# os: macos-13
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# arch: x86_64
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# - name: arm64 macOS
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# os: macos-14
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# arch: arm64
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# - name: x86_64 Windows
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# os: windows-2022
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# arch: x86_64
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# steps:
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# - uses: actions/checkout@v4
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# - name: Download wheels
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# uses: actions/download-artifact@v4
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# with:
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# pattern: torch-single-version-wheel-*-${{ matrix.os }}-${{ matrix.arch }}
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# merge-multiple: false
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# path: dist
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# - name: Set up Python
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# uses: actions/setup-python@v5
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# with:
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# python-version: "3.13"
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# - name: install dependencies
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# run: python -m pip install twine wheel
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# - name: merge wheels
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# run: |
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# # collect all torch versions used for the build
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# REQUIRES_TORCH=$(find dist -name "*.whl" -exec unzip -p {} "metatomic_torch-*.dist-info/METADATA" \; | grep "Requires-Dist: torch")
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# MERGED_TORCH_REQUIRE=$(python scripts/create-torch-versions-range.py "$REQUIRES_TORCH")
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# echo MERGED_TORCH_REQUIRE=$MERGED_TORCH_REQUIRE
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# # unpack all single torch versions wheels in the same directory
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# mkdir dist/unpacked
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# find dist -name "*.whl" -print -exec python -m wheel unpack --dest dist/unpacked/ {} ';'
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# sed -i "s/Requires-Dist: torch.*/$MERGED_TORCH_REQUIRE/" dist/unpacked/metatomic_torch-*/metatomic_torch-*.dist-info/METADATA
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# echo "\n\n METADATA = \n\n"
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# cat dist/unpacked/metatomic_torch-*/metatomic_torch-*.dist-info/METADATA
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# # check the right metadata was added to the file. grep will exit with
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# # code `1` if the line is not found, which will stop CI
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# grep "$MERGED_TORCH_REQUIRE" dist/unpacked/metatomic_torch-*/metatomic_torch-*.dist-info/METADATA
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# # repack the directory as a new wheel
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# mkdir wheelhouse
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# python -m wheel pack --dest wheelhouse/ dist/unpacked/*
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# - name: check wheels with twine
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# run: twine check wheelhouse/*
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# - uses: actions/upload-artifact@v4
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# with:
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# name: torch-wheel-${{ matrix.os }}-${{ matrix.arch }}
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# path: ./wheelhouse/*.whl
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# build-others:
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# name: Build other wheels/sdists
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# runs-on: ubuntu-22.04
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# env:
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# METATOMIC_NO_LOCAL_DEPS: "1"
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# steps:
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# - uses: actions/checkout@v4
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# with:
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# fetch-depth: 0
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# - name: Set up Python
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# uses: actions/setup-python@v5
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# with:
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# python-version: "3.13"
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# - name: install dependencies
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# run: python -m pip install wheel build twine
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# - name: build metatomic-torch sdist
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# run: python -m build python/metatomic_torch --sdist --outdir=dist/
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# - name: build metatomic sdist and wheel
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# run: python -m build . --outdir=dist/
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# - name: check sdist and wheels with twine
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# run: twine check dist/*.tar.gz dist/*.whl
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# - name: create C++ tarballs
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# run: |
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# ./scripts/package-torch.sh dist/cxx/
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# - uses: actions/upload-artifact@v4
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# with:
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# name: others
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# path: |
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# dist/*.tar.gz
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# dist/cxx/*.tar.gz
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# dist/*.whl
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# merge-and-release:
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# name: Merge and release wheels/sdists
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# needs: [merge-torch-wheels, build-others]
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# runs-on: ubuntu-22.04
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# permissions:
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# contents: write
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# pull-requests: write
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# steps:
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# - name: Download metatomic-torch wheels
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# uses: actions/download-artifact@v4
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# with:
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# path: wheels
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# pattern: torch-wheel-*
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# merge-multiple: true
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# - name: Download other wheels and sdists
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# uses: actions/download-artifact@v4
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# with:
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# path: wheels
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# name: others
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# - name: Re-upload a single wheels artifact
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# uses: actions/upload-artifact@v4
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# with:
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# name: wheels
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# path: |
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# wheels/*
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# wheels/cxx/*
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# - name: Comment with download link
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# uses: PicoCentauri/comment-artifact@v1
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# if: github.event.pull_request.head.repo.fork == false
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# with:
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# name: wheels
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# description: ⚙️ Download Python wheels for this pull-request (you can install these with pip)
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# - name: upload to GitHub release (metatomic-torch)
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# if: startsWith(github.ref, 'refs/tags/metatomic-torch-v')
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# uses: softprops/action-gh-release@v2
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# with:
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# files: |
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# wheels/cxx/metatomic-torch-cxx-*.tar.gz
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# wheels/metatomic_torch-*
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# prerelease: ${{ contains(github.ref, '-rc') }}
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# env:
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# GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
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test-build-external:
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# This checks building the wheels with external libraries. This setup is
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# mainly used for the conda packages metatensor-*-python, which use the
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# libmetatensor-* conda packages to provide the native code.
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runs-on: ${{ matrix.os }}
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name: External libraries / ${{ matrix.os }}
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defaults:
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run:
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shell: bash
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strategy:
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matrix:
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os: ['ubuntu-22.04', 'macos-14', 'windows-2022']
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steps:
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- uses: actions/checkout@v4
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with:
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fetch-depth: 0
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- name: install conda with conda-forge channel
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uses: conda-incubator/setup-miniconda@v3
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with:
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miniforge-version: latest
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python-version: "3.13"
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- name: setup environment
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run: |
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pip install build
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conda install libmetatensor-torch "libtorch=*=cpu"
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echo "$CONDA_PREFIX"
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echo "CMAKE_PREFIX_PATH=$CONDA_PREFIX" >> "$GITHUB_ENV"
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- name: build libmetatomic-torch
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run: |
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echo CMAKE_PREFIX_PATH=$CMAKE_PREFIX_PATH
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cmake -B build-metatomic-torch -S metatomic-torch -DCMAKE_INSTALL_PREFIX=$CMAKE_PREFIX_PATH -DCMAKE_BUILD_TYPE=Debug
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cmake --build build-metatomic-torch --config Debug
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cmake --install build-metatomic-torch --config Debug
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- name: build metatomic-torch wheels
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run: |
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python -m build python/metatomic_torch --wheel --outdir=dist/
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unzip -l dist/metatomic_torch*.whl | grep "_external.py"
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env:
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METATOMIC_TORCH_PYTHON_USE_EXTERNAL_LIB: "ON"

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