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HaoZekeLuthaf
HaoZeke
and
Luthaf
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Update to PyTorch v2.10 (#143)
Co-authored-by: Guillaume Fraux <[email protected]>
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‎.github/workflows/build-wheels.yml‎

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@@ -31,7 +31,7 @@ jobs:
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matrix:
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os: ['ubuntu-24.04', 'ubuntu-24.04-arm', 'macos-15-intel', 'macos-15', 'windows-2022']
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arch: ['arm64', 'x86_64']
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torch-version: ['2.1', '2.2', '2.3', '2.4', '2.5', '2.6', '2.7', '2.8', '2.9']
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torch-version: ['2.1', '2.2', '2.3', '2.4', '2.5', '2.6', '2.7', '2.8', '2.9', '2.10']
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exclude:
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# remove mismatched arch-os combinations
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- {os: macos-15-intel, arch: arm64}
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- {os: macos-15-intel, arch: x86_64, torch-version: '2.7'}
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- {os: macos-15-intel, arch: x86_64, torch-version: '2.8'}
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- {os: macos-15-intel, arch: x86_64, torch-version: '2.9'}
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- {os: macos-15-intel, arch: x86_64, torch-version: '2.10'}
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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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- {torch-version: '2.7', cibw-python: 'cp312-*'}
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- {torch-version: '2.8', cibw-python: 'cp312-*'}
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- {torch-version: '2.9', cibw-python: 'cp312-*'}
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- {torch-version: '2.10', cibw-python: 'cp312-*'}
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steps:
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- uses: actions/checkout@v6
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with:
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include:
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- os: ubuntu-24.04
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rust-target: x86_64-unknown-linux-gnu
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torch-version: "2.9"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-shared-with-deps-2.9.0%2Bcpu.zip
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torch-version: "2.10"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-shared-with-deps-2.10.0%2Bcpu.zip
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- os: macos-15
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rust-target: aarch64-apple-darwin
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torch-version: "2.9"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-macos-arm64-2.9.0.zip
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torch-version: "2.10"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-macos-arm64-2.10.0.zip
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- os: windows-2022
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rust-target: x86_64-pc-windows-msvc
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torch-version: "2.9"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-win-shared-with-deps-2.9.0%2Bcpu.zip
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torch-version: "2.10"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-win-shared-with-deps-2.10.0%2Bcpu.zip
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steps:
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- uses: actions/checkout@v6
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with:
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- name: setup libmetatensor
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run: |
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curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-core-v0.1.17/metatensor-core-cxx-0.1.17.tar.gz
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tar xf metatensor-core-cxx-0.1.17.tar.gz
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cmake -B build-metatensor -S metatensor-core-cxx-0.1.17 \
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curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-core-v0.1.19/metatensor-core-cxx-0.1.19.tar.gz
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tar xf metatensor-core-cxx-0.1.19.tar.gz
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cmake -B build-metatensor -S metatensor-core-cxx-0.1.19 \
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-DMETATENSOR_INSTALL_BOTH_STATIC_SHARED=OFF \
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-DCMAKE_INSTALL_PREFIX=$CMAKE_PREFIX_PATH \
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-DCMAKE_BUILD_TYPE=Debug
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- name: setup libmetatensor-torch
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run: |
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curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-torch-v0.8.2/metatensor-torch-cxx-0.8.2.tar.gz
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tar xf metatensor-torch-cxx-0.8.2.tar.gz
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cmake -B build-metatensor-torch -S metatensor-torch-cxx-0.8.2 \
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curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-torch-v0.8.4/metatensor-torch-cxx-0.8.4.tar.gz
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tar xf metatensor-torch-cxx-0.8.4.tar.gz
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cmake -B build-metatensor-torch -S metatensor-torch-cxx-0.8.4 \
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-DCMAKE_INSTALL_PREFIX=$CMAKE_PREFIX_PATH \
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-DCMAKE_BUILD_TYPE=Debug
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cmake --build build-metatensor-torch --config Debug

‎.github/workflows/torch-tests.yml‎

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numpy-version-pin: "<2.0"
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- os: ubuntu-24.04
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python-version: "3.10"
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torch-version: "2.9"
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torch-version: "2.10"
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- os: ubuntu-24.04
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python-version: "3.13"
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torch-version: "2.9"
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torch-version: "2.10"
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- os: macos-15
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python-version: "3.13"
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torch-version: "2.9"
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torch-version: "2.10"
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- os: windows-2022
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python-version: "3.13"
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torch-version: "2.9"
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torch-version: "2.10"
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steps:
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- uses: actions/checkout@v6
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with:

‎metatomic-torch/CHANGELOG.md‎

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@@ -26,6 +26,7 @@ a changelog](https://keepachangelog.com/en/1.1.0/) format. This project follows
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### Added
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- Added support for torch v2.10
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- Added support for loading TorchScript extensions from deepmd-kit (#98)
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## [Version 0.1.6](https://github.com/metatensor/metatomic/releases/tag/metatomic-torch-v0.1.6) - 2025-11-14

‎pyproject.toml‎

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"ignore:ast.Str is deprecated and will be removed in Python 3.14:DeprecationWarning",
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"ignore:Attribute s is deprecated and will be removed in Python 3.14:DeprecationWarning",
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"ignore:ast.NameConstant is deprecated and will be removed in Python 3.14:DeprecationWarning",
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"ignore:`torch.jit.script` is deprecated. Please switch to `torch.compile` or `torch.export`:DeprecationWarning",
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"ignore:`torch.jit.save` is deprecated. Please switch to `torch.export`:DeprecationWarning",
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]
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### ======================================================================== ###

‎tox.ini‎

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deps =
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{[testenv]packaging_deps}
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{[testenv]metatensor_deps}
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.10}.*
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commands =
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pip wheel python/metatomic_torch {[testenv]build_single_wheel} --wheel-dir {envtmpdir}/dist
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deps =
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cmake
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{[testenv]metatensor_deps}
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.10}.*
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commands =
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# configure cmake
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-DCMAKE_EXPORT_COMPILE_COMMANDS=ON \
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-DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
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{env_site_packages_dir}/torch/;\
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/ \
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.10}/ \
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-DMETATOMIC_TORCH_TESTS=ON
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# build code with cmake
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deps =
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cmake
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{[testenv]metatensor_deps}
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.10}.*
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commands =
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# configure, build and install metatomic-torch
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-DCMAKE_INSTALL_PREFIX={env_dir}/usr/ \
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-DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
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{env_site_packages_dir}/torch/;\
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/ \
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.10}/ \
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-DCMAKE_BUILD_WITH_INSTALL_RPATH=ON \
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-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON
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cmake --build {env_dir}/build-metatomic-torch --config Debug --parallel --target install
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-DCMAKE_BUILD_TYPE=Debug \
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-DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
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{env_site_packages_dir}/torch/;\
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/;\
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.10}/;\
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{env_dir}/usr/ \
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-DUSE_CMAKE_SUBDIRECTORY=OFF
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-DCMAKE_BUILD_TYPE=Debug \
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-DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
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{env_site_packages_dir}/torch/;\
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/ \
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.10}/ \
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-DUSE_CMAKE_SUBDIRECTORY=ON
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cmake --build {env_dir}/build-subdirectory --config Debug --parallel
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deps =
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{[testenv]testing_deps}
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{[testenv]metatensor_deps}
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.10}.*
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numpy {env:METATOMIC_TESTS_NUMPY_VERSION_PIN}
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vesin
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ase
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deps =
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{[testenv]testing_deps}
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.10}.*
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numpy {env:METATOMIC_TESTS_NUMPY_VERSION_PIN}
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vesin
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sphinxcontrib-details-directive # hide some information by default in HTML
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# required for autodoc
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.10}.*
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# required for examples
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ase

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