├── .clang-format ├── .github └── workflows │ ├── CI.yml │ ├── Weekly.yml │ └── format.yml ├── .gitignore ├── CMakeLists.txt ├── LICENSE ├── LICENSE_MINIMD ├── README.md ├── bin ├── CMakeLists.txt └── main.cpp ├── cmake └── FindCLANG_FORMAT.cmake ├── input ├── in.lb ├── in.lj ├── in.nnp └── nnp │ ├── input.nn │ ├── scaling.data │ └── weights.028.data ├── src ├── CMakeLists.txt ├── CabanaMD_config.hpp.cmakein ├── binning_cabana.h ├── binning_cabana_impl.h ├── cabanamd.h ├── cabanamd_impl.h ├── comm_mpi.h ├── comm_mpi_impl.h ├── force.h ├── force_types │ ├── force_lj_cabana_neigh.h │ ├── force_lj_cabana_neigh_impl.h │ ├── force_nnp_cabana_neigh.h │ ├── force_nnp_cabana_neigh_impl.h │ └── modules_system_nnp.h ├── inputCL.cpp ├── inputCL.h ├── inputFile.h ├── inputFile_impl.h ├── integrator_nve.h ├── integrator_nve_impl.h ├── mdfactory.h ├── modules_force.h ├── modules_neighbor.h ├── modules_system.h ├── neighbor.h ├── neighbor_types │ ├── neighbor_tree.h │ └── neighbor_verlet.h ├── output.cpp ├── output.h ├── property_kine.h ├── property_kine_impl.h ├── property_pote.h ├── property_pote_impl.h ├── property_temperature.h ├── property_temperature_impl.h ├── read_data.h ├── system.h ├── system_types │ ├── system_1aosoa.h │ ├── system_2aosoa.h │ ├── system_6aosoa.h │ ├── system_nnp.h │ ├── system_nnp_1aosoa.h │ └── system_nnp_3aosoa.h ├── types.h └── vtk_writer.h ├── unit_test ├── CMakeLists.txt ├── TestCUDA_Category.hpp ├── TestCUDA_UVM_Category.hpp ├── TestHIP_Category.hpp ├── TestOPENMP_Category.hpp ├── TestPTHREAD_Category.hpp ├── TestSERIAL_Category.hpp ├── mpi_unit_test_main.cpp ├── tstIntegrator.hpp └── tstNeighbor.hpp └── utils └── paraview_process_data.py /.clang-format: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ECP-copa/CabanaMD/HEAD/.clang-format -------------------------------------------------------------------------------- /.github/workflows/CI.yml: 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