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HaoZekeLuthaf
HaoZeke
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Luthaf
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Add support for torch 2.9
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-22
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4 files changed

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lines changed

‎.github/workflows/build-wheels.yml‎

Lines changed: 9 additions & 7 deletions
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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']
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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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exclude:
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# remove mismatched arch-os combinations
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- {os: macos-15-intel, arch: arm64}
@@ -46,6 +46,7 @@ jobs:
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- {os: macos-15-intel, arch: x86_64, torch-version: '2.6'}
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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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include:
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# add `cibw-arch` and `rust-target` to the different configurations
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- name: x86_64 Linux
@@ -82,6 +83,7 @@ jobs:
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- {torch-version: '2.6', cibw-python: 'cp312-*'}
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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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steps:
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- uses: actions/checkout@v5
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with:
@@ -309,16 +311,16 @@ jobs:
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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: "2.8"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-shared-with-deps-2.8.0%2Bcpu.zip
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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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- os: macos-15
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rust-target: aarch64-apple-darwin
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torch-version: "2.8"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-macos-arm64-2.8.0.zip
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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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- os: windows-2022
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rust-target: x86_64-pc-windows-msvc
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torch-version: "2.8"
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libtorch-url: https://download.pytorch.org/libtorch/cpu/libtorch-win-shared-with-deps-2.8.0%2Bcpu.zip
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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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steps:
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- uses: actions/checkout@v5
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with:

‎.github/workflows/torch-tests.yml‎

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Original file line numberDiff line numberDiff line change
@@ -23,16 +23,16 @@ jobs:
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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: "2.8"
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torch-version: "2.9"
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- os: ubuntu-24.04
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python-version: "3.13"
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torch-version: "2.8"
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torch-version: "2.9"
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- os: macos-15
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python-version: "3.13"
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torch-version: "2.8"
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torch-version: "2.9"
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- os: windows-2022
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python-version: "3.13"
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torch-version: "2.8"
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torch-version: "2.9"
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steps:
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- uses: actions/checkout@v5
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with:

‎metatomic-torch/CHANGELOG.md‎

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@@ -23,6 +23,7 @@ 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 v2.9
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- `ModelOutput` now has a `description` field, to carry more information
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about a given output.
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- the `pick_output` function that can be used by simulation engines to pick the

‎tox.ini‎

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Original file line numberDiff line numberDiff line change
@@ -57,7 +57,7 @@ description =
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deps =
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{[testenv]packaging_deps}
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{[testenv]metatensor_deps}
60-
torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.8}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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commands =
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pip wheel python/metatomic_torch {[testenv]build_single_wheel} --wheel-dir {envtmpdir}/dist
@@ -73,7 +73,7 @@ package = skip
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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:2.8}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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commands =
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# configure cmake
@@ -82,7 +82,7 @@ commands =
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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:2.8}/ \
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{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/ \
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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:2.8}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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commands =
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# configure, build and install metatomic-torch
@@ -106,7 +106,7 @@ commands =
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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:2.8}/ \
109+
{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/ \
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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
@@ -116,7 +116,7 @@ commands =
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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:2.8}/;\
119+
{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/;\
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{env_dir}/usr/ \
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-DUSE_CMAKE_SUBDIRECTORY=OFF
122122

@@ -128,7 +128,7 @@ commands =
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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/;\
131-
{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.8}/ \
131+
{env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.9}/ \
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-DUSE_CMAKE_SUBDIRECTORY=ON
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cmake --build {env_dir}/build-subdirectory --config Debug --parallel
@@ -143,7 +143,7 @@ description = Run the tests of the metatomic-torch Python package
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deps =
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{[testenv]testing_deps}
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{[testenv]metatensor_deps}
146-
torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.8}.*
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torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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numpy {env:METATOMIC_TESTS_NUMPY_VERSION_PIN}
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vesin
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ase
@@ -167,7 +167,7 @@ description = Run the doctests defined in any metatomic package
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deps =
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{[testenv]testing_deps}
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170-
torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.8}.*
170+
torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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numpy {env:METATOMIC_TESTS_NUMPY_VERSION_PIN}
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vesin
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ase
@@ -216,15 +216,15 @@ deps =
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sphinx-toggleprompt # hide the prompt (>>>) in python doctests
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sphinx-gallery # convert python files into nice documentation
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sphinx-sitemap # automatically generates sitemap
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pygments # syntax highligthing
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pygments # syntax highlighting
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breathe # C and C++ => sphinx through doxygen
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furo # sphinx theme
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myst_parser # include markdown documents in sphinx
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sphinx-design # helpers for nicer docs website (tabs, grids, cards, …)
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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:2.8}.*
227+
torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.9}.*
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# required for examples
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ase

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