├── .clang-format ├── .github └── workflows │ ├── build-wheels.yml │ ├── cxx-tests.yml │ ├── docs.yml │ └── python-tests.yml ├── .gitignore ├── CHANGELOG.md ├── CMakeLists.txt ├── LICENSE ├── README.md ├── benchmarks ├── benchmark.py └── carbon.xyz ├── create-single-cpp.py ├── docs ├── Doxyfile └── src │ ├── benchmark.png │ ├── benchmarks.rst │ ├── c-api.rst │ ├── conf.py │ ├── fortran-api.rst │ ├── index.rst │ ├── metatomic.rst │ ├── python-api.rst │ ├── static │ ├── images │ │ ├── Arpitan.png │ │ ├── Catalan.png │ │ ├── Lombardy.png │ │ ├── Occitan.png │ │ ├── logo-c.png │ │ ├── logo-cuda.png │ │ ├── logo-cxx.png │ │ ├── logo-fortran.png │ │ ├── logo-python.png │ │ └── logo-torch.png │ └── vesin.css │ └── torch-api.rst ├── fortran ├── CMakeLists.txt ├── docs.css ├── docs.md ├── src │ ├── cdef.f90 │ └── vesin.f90 ├── tests │ ├── CMakeLists.txt │ └── tests.f90 └── vesin ├── python ├── vesin │ ├── CHANGELOG.md │ ├── MANIFEST.in │ ├── README.md │ ├── VERSION │ ├── pyproject.toml │ ├── setup.py │ ├── tests │ │ ├── data │ │ │ ├── Cd2I4O12.xyz │ │ │ ├── carbon.xyz │ │ │ ├── diamond.xyz │ │ │ ├── naphthalene.xyz │ │ │ ├── readme.txt │ │ │ └── water.xyz │ │ ├── test_cuda.py │ │ ├── test_metatomic.py │ │ └── test_neighbors.py │ └── vesin │ │ ├── __init__.py │ │ ├── _ase.py │ │ ├── _c_api.py │ │ ├── _c_lib.py │ │ ├── _neighbors.py │ │ └── metatomic │ │ ├── __init__.py │ │ ├── _model.py │ │ └── _neighbors.py └── vesin_torch │ ├── CHANGELOG.md │ ├── MANIFEST.in │ ├── README.md │ ├── VERSION │ ├── build-backend │ └── backend.py │ ├── pyproject.toml │ ├── setup.py │ ├── tests │ ├── test_autograd.py │ ├── test_metatomic.py │ └── test_neighbors.py │ └── vesin │ └── torch │ ├── __init__.py │ ├── _c_lib.py │ └── _neighbors.py ├── ruff.toml ├── scripts ├── clean-python.sh ├── create-torch-versions-range.py ├── format-cxx.sh ├── install-cupy.sh └── pytest-dont-rewrite-torch.py ├── setup.py ├── torch ├── CMakeLists.txt ├── include │ └── vesin_torch.hpp ├── src │ └── vesin_torch.cpp └── vesin ├── tox.ini └── vesin ├── CMakeLists.txt ├── VERSION ├── include └── vesin.h ├── src ├── cpu_cell_list.cpp ├── cpu_cell_list.hpp ├── cuda_stub.cpp ├── math.hpp ├── mic_neighbourlist.cu ├── mic_neighbourlist.cuh ├── types.hpp ├── vesin.cpp ├── vesin_cuda.cpp └── vesin_cuda.hpp └── tests ├── CMakeLists.txt ├── memory.cpp └── neighbors.cpp /.clang-format: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Luthaf/vesin/HEAD/.clang-format -------------------------------------------------------------------------------- /.github/workflows/build-wheels.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Luthaf/vesin/HEAD/.github/workflows/build-wheels.yml -------------------------------------------------------------------------------- /.github/workflows/cxx-tests.yml: -------------------------------------------------------------------------------- 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