Implement a C API for metatomic #232
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| Original file line number | Diff line number | Diff line change |
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| name: Python tests | ||
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| on: | ||
| push: | ||
| branches: [main] | ||
| pull_request: | ||
| # Check all PR | ||
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| concurrency: | ||
| group: python-tests-${{ github.ref }} | ||
| cancel-in-progress: ${{ github.ref != 'refs/heads/main' }} | ||
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| jobs: | ||
| python-tests: | ||
| runs-on: ${{ matrix.os }} | ||
| name: ${{ matrix.os }} / Python ${{ matrix.python-version }} / Torch ${{ matrix.torch-version }} | ||
| strategy: | ||
| matrix: | ||
| include: | ||
| - os: ubuntu-24.04 | ||
| python-version: "3.10" | ||
| torch-version: "2.3" | ||
| numpy-version-pin: "<2.0" | ||
| # Do not run docs-tests with python 3.10 since torch-sim-atomistic | ||
| # is not available for this version of python | ||
| tox-envs: lint,torch-tests | ||
| - os: ubuntu-24.04 | ||
| python-version: "3.10" | ||
| torch-version: "2.12" | ||
| # See above | ||
| tox-envs: lint,torch-tests | ||
| - os: ubuntu-24.04 | ||
| # TorchScript is no longer supported in Python 3.14 | ||
| # so we keep a test with 3.13 to make sure this doesn't break | ||
| python-version: "3.13" | ||
| torch-version: "2.12" | ||
| tox-envs: lint,torch-tests,docs-tests | ||
| - os: ubuntu-24.04 | ||
| python-version: "3.14" | ||
| torch-version: "2.12" | ||
| tox-envs: lint,torch-tests,docs-tests | ||
| - os: macos-15 | ||
| python-version: "3.14" | ||
| torch-version: "2.12" | ||
| tox-envs: lint,torch-tests,docs-tests | ||
| - os: windows-2022 | ||
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| python-version: "3.14" | ||
| torch-version: "2.12" | ||
| tox-envs: lint,torch-tests,docs-tests | ||
| steps: | ||
| - uses: actions/checkout@v6 | ||
| with: | ||
| fetch-depth: 0 | ||
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| - name: setup Python | ||
| uses: actions/setup-python@v6 | ||
| with: | ||
| python-version: ${{ matrix.python-version }} | ||
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| - name: setup rust | ||
| uses: dtolnay/rust-toolchain@master | ||
| with: | ||
| toolchain: stable | ||
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| - name: Cache Rust dependencies | ||
| uses: Leafwing-Studios/cargo-cache@v2.6.1 | ||
| with: | ||
| sweep-cache: true | ||
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| - name: Setup sccache | ||
| if: ${{ !env.ACT }} | ||
| uses: mozilla-actions/sccache-action@v0.0.10 | ||
| with: | ||
| version: "v0.10.0" | ||
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Member
Author
There was a problem hiding this comment. No, one is the version of the action, and one is the version of sccache itself |
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| - name: setup MSVC command prompt | ||
| uses: ilammy/msvc-dev-cmd@v1 | ||
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| - name: Setup sccache environnement variables | ||
| if: ${{ !env.ACT }} | ||
| run: | | ||
| echo "SCCACHE_GHA_ENABLED=true" >> $GITHUB_ENV | ||
| echo "RUSTC_WRAPPER=sccache" >> $GITHUB_ENV | ||
| echo "CMAKE_C_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | ||
| echo "CMAKE_CXX_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | ||
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| - name: install tests dependencies | ||
| run: | | ||
| python -m pip install --upgrade pip | ||
| python -m pip install tox coverage | ||
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| - name: run tests | ||
| run: tox -e ${{ matrix.tox-envs }} | ||
| env: | ||
| PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu | ||
| METATOMIC_TESTS_TORCH_VERSION: ${{ matrix.torch-version }} | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,186 @@ | ||
| name: Rust tests | ||
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| on: | ||
| push: | ||
| branches: [main] | ||
| pull_request: | ||
| # Check all PR | ||
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| concurrency: | ||
| group: rust-tests-${{ github.ref }} | ||
| cancel-in-progress: ${{ github.ref != 'refs/heads/main' }} | ||
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| jobs: | ||
| rust-tests: | ||
| name: ${{ matrix.os }} / Rust ${{ matrix.rust-version }}${{ matrix.extra-name }} | ||
| runs-on: ${{ matrix.os }} | ||
| container: ${{ matrix.container }} | ||
| defaults: | ||
| run: | ||
| shell: "bash" | ||
| env: | ||
| CMAKE_CXX_COMPILER: ${{ matrix.cxx }} | ||
| CMAKE_C_COMPILER: ${{ matrix.cc }} | ||
| CMAKE_GENERATOR: ${{ matrix.cmake-generator }} | ||
| strategy: | ||
| matrix: | ||
| include: | ||
| - os: ubuntu-24.04 | ||
| rust-version: stable | ||
| rust-target: x86_64-unknown-linux-gnu | ||
| cxx: g++ | ||
| cc: gcc | ||
| cmake-generator: Unix Makefiles | ||
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| # check the build on a stock Ubuntu 22.04, which uses cmake 3.22, and | ||
| # with our minimal supported rust version | ||
| - os: ubuntu-24.04 | ||
| rust-version: 1.74 | ||
| container: ubuntu:22.04 | ||
| rust-target: x86_64-unknown-linux-gnu | ||
| extra-name: ", cmake 3.22" | ||
| cxx: g++ | ||
| cc: gcc | ||
| cmake-generator: Unix Makefiles | ||
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| - os: macos-15 | ||
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| rust-version: stable | ||
| rust-target: aarch64-apple-darwin | ||
| extra-name: "" | ||
| cxx: clang++ | ||
| cc: clang | ||
| cmake-generator: Unix Makefiles | ||
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| # - os: windows-2022 | ||
| # rust-version: stable | ||
| # rust-target: x86_64-pc-windows-msvc | ||
| # extra-name: " / MSVC" | ||
| # cxx: cl.exe | ||
| # cc: cl.exe | ||
| # cmake-generator: Visual Studio 17 2022 | ||
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| # - os: windows-2022 | ||
| # rust-version: stable | ||
| # rust-target: x86_64-pc-windows-gnu | ||
| # extra-name: " / MinGW" | ||
| # cxx: g++.exe | ||
| # cc: gcc.exe | ||
| # cmake-generator: MinGW Makefiles | ||
| steps: | ||
| - name: install dependencies in container | ||
| if: matrix.container == 'ubuntu:22.04' | ||
| run: | | ||
| apt update | ||
| apt install -y software-properties-common | ||
| apt install -y cmake make gcc g++ git curl python3-venv | ||
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| - uses: actions/checkout@v6 | ||
| with: | ||
| fetch-depth: 0 | ||
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| - name: Configure git safe directory | ||
| if: matrix.container == 'ubuntu:22.04' | ||
| run: git config --global --add safe.directory /__w/metatomic/metatomic | ||
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| - name: setup rust | ||
| uses: dtolnay/rust-toolchain@master | ||
| with: | ||
| toolchain: ${{ matrix.rust-version }} | ||
| target: ${{ matrix.rust-target }} | ||
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| - name: setup Python | ||
| uses: actions/setup-python@v6 | ||
| if: matrix.container == null | ||
| with: | ||
| # Python 3.14.5 fails with "No module named pip.__main__; 'pip' is a | ||
| # package and cannot be directly executed" when using a venv, so we | ||
| # use 3.14.4 for now | ||
| python-version: "3.14.4" | ||
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Member
There was a problem hiding this comment. Do you need to be this specific? If yes, why? Elsewhere, only
Member
Author
There was a problem hiding this comment. Python 3.14.5 had a bug with EDIT: some failing logs: https://github.com/metatensor/metatomic/actions/runs/26566813574/job/78263488176 |
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| - name: Cache Rust dependencies | ||
| uses: Leafwing-Studios/cargo-cache@v2.6.1 | ||
| with: | ||
| sweep-cache: true | ||
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| - name: install valgrind | ||
| if: matrix.do-valgrind | ||
| run: | | ||
| sudo apt-get install -y valgrind | ||
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| - name: Setup sccache | ||
| if: ${{ !env.ACT }} | ||
| uses: mozilla-actions/sccache-action@v0.0.10 | ||
| with: | ||
| version: "v0.15.0" | ||
|
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| - name: Setup sccache environnement variables | ||
| if: ${{ !env.ACT }} | ||
| run: | | ||
| echo "SCCACHE_GHA_ENABLED=true" >> $GITHUB_ENV | ||
| echo "RUSTC_WRAPPER=sccache" >> $GITHUB_ENV | ||
| echo "CMAKE_C_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | ||
| echo "CMAKE_CXX_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | ||
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| - name: run tests | ||
| run: | | ||
| cargo test --package metatomic-core --target ${{ matrix.rust-target }} | ||
| env: | ||
| RUST_BACKTRACE: full | ||
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| - name: check that the header was already up to date | ||
| run: | | ||
| git diff --exit-code | ||
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| # check that the C API declarations are correctly documented and used | ||
| prevent-bitrot: | ||
| runs-on: ubuntu-24.04 | ||
| name: check C API declarations | ||
| steps: | ||
| - uses: actions/checkout@v6 | ||
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| - name: setup Python | ||
| uses: actions/setup-python@v6 | ||
| with: | ||
| python-version: "3.14" | ||
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| - name: install python dependencies | ||
| run: | | ||
| pip install pycparser | ||
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| - name: check that C API functions are all documented | ||
| run: | | ||
| python scripts/check-c-api-docs.py | ||
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| # make sure no debug print stays in the code | ||
| check-debug-prints: | ||
| runs-on: ubuntu-24.04 | ||
| name: check leftover debug print | ||
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| steps: | ||
| - uses: actions/checkout@v6 | ||
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| - name: install ripgrep | ||
| run: | | ||
| wget https://github.com/BurntSushi/ripgrep/releases/download/13.0.0/ripgrep-13.0.0-x86_64-unknown-linux-musl.tar.gz | ||
| tar xf ripgrep-13.0.0-x86_64-unknown-linux-musl.tar.gz | ||
| echo "$(pwd)/ripgrep-13.0.0-x86_64-unknown-linux-musl" >> $GITHUB_PATH | ||
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| - name: check for leftover dbg! | ||
| run: | | ||
| # use ripgrep (rg) to check for instances of `dbg!` in rust files. | ||
| # rg will return 1 if it fails to find a match, so we invert it again | ||
| # with the `!` builtin to get the error/success in CI | ||
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| ! rg "dbg!" --type=rust --quiet | ||
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| - name: check for leftover \#include <iostream> | ||
| run: | | ||
| ! rg "<iostream>" --iglob "\!metatomic-core/tests/cpp/external/catch/catch.hpp" --quiet | ||
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| - name: check for leftover std::cout | ||
| run: | | ||
| ! rg "cout" --iglob "\!metatomic-core/tests/cpp/external/catch/catch.hpp" --quiet | ||
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| - name: check for leftover std::cerr | ||
| run: | | ||
| ! rg "cerr" --iglob "\!metatomic-core/tests/cpp/external/catch/catch.hpp" --quiet | ||
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No
macos-26?There was a problem hiding this comment.
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I tend to test on the oldest "supported" platform to make sure everything works there instead of testing on the latest and greatest