├── .gitignore ├── LICENSE ├── README.md ├── cuda_mace ├── .gitignore ├── CMakeLists.txt ├── VERSION ├── cmake │ ├── MakeIncludeable.cmake │ └── PrependHeadersToSource.cmake ├── cuda │ ├── include │ │ ├── cubic_spline_impl.cuh │ │ ├── cuda_utils.hpp │ │ ├── invariant_message_passing_impl.cuh │ │ ├── linear_impl.cuh │ │ ├── spherical_harmonics_impl.cuh │ │ └── symmetric_contraction_impl.cuh │ └── src │ │ ├── cubic_spline_impl.cu │ │ ├── invariant_message_passing_impl.cu │ │ ├── linear_impl.cu │ │ ├── spherical_harmonics_impl.cu │ │ ├── spherical_harmonics_impl_old.cu │ │ └── symmetric_contraction_impl.cu ├── include │ ├── cubic_spline.h │ ├── invariant_message_passing.h │ ├── linear.h │ ├── spherical_harmonics.h │ ├── symmetric_contraction.h │ └── utils.h ├── jit_wrappers │ ├── include │ │ ├── cubic_spline_wrapper.hpp │ │ ├── cuda_cache.hpp │ │ ├── dynamic_cuda.hpp │ │ ├── invariant_message_passing_wrapper.hpp │ │ ├── linear_wrapper.hpp │ │ ├── spherical_harmonics_wrapper.hpp │ │ └── symmetric_contraction_wrapper.hpp │ └── src │ │ ├── cubic_spline_wrapper.cpp │ │ ├── invariant_message_passing_wrapper.cpp │ │ ├── linear_wrapper.cpp │ │ ├── spherical_harmonics_wrapper.cpp │ │ └── symmetric_contraction_wrapper.cpp ├── models │ ├── InvariantMACE.py │ └── __init__.py ├── ops │ ├── __init__.py │ ├── cubic_spline.py │ ├── invariant_message_passing.py │ ├── linear.py │ └── symmetric_contraction.py └── src │ ├── cubic_spline.cpp │ ├── invariant_message_passing.cpp │ ├── linear.cpp │ ├── spherical_harmonics.cpp │ └── symmetric_contraction.cpp ├── pyproject.toml ├── setup.py ├── tests ├── invariant_message_passing.py ├── linear.py ├── spherical_harmonics.py ├── symmetric_contraction.py └── test_utils.py └── tools └── model_surgery.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rubber-duck-debug/cuda-mace/HEAD/.gitignore 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