├── .github └── workflows │ └── main.yml ├── .gitignore ├── CMakeLists.txt ├── CMakeModules ├── FindLAPACKE.cmake └── FindPythonLibsNew.cmake ├── LICENSE ├── MANIFEST.in ├── README.md ├── ctests ├── CMakeLists.txt ├── test_descriptor.cpp ├── test_json.cpp ├── test_kernels.cpp ├── test_main.cpp ├── test_n_body.cpp ├── test_nn.py ├── test_radial.cpp ├── test_sparse_gp.cpp ├── test_structure.cpp ├── test_structure.h └── test_y_grad.cpp ├── dev ├── derivations │ ├── compute_wigner.py │ └── real_harmonics.pdf ├── parallel_tests │ ├── CMakeLists.txt │ └── par_test.cpp └── timing │ ├── CMakeLists.txt │ ├── benchmark_B2.cpp │ ├── descriptor_benchmark.py │ ├── prediction_benchmark.py │ └── time_single_bond.cpp ├── docs ├── Doxyfile ├── Makefile ├── README.md ├── conf.py ├── faqs.rst ├── flare_pp │ ├── bffs.rst │ ├── descriptors.rst │ ├── flare_pp.rst │ ├── kernels.rst │ └── structure.rst ├── index.rst ├── installation.rst └── make.bat ├── flare_pp ├── __init__.py ├── parsers.py ├── sparse_gp.py └── sparse_gp_calculator.py ├── lammps_plugins ├── README.md ├── compute_flare_std_atom.cpp ├── compute_flare_std_atom.h ├── install.sh ├── kokkos │ ├── cutoffs_kokkos.h │ ├── pair_flare_kokkos.cpp │ ├── pair_flare_kokkos.h │ ├── radial_kokkos.h │ └── y_grad_kokkos.h ├── lammps_descriptor.cpp ├── lammps_descriptor.h ├── pair_flare.cpp ├── pair_flare.h ├── test_compute │ ├── Ag_u3.eam │ ├── Si.txt │ ├── bench.sh │ ├── beta.txt │ ├── compbench.sh │ ├── debug.sh │ ├── in.bench │ ├── in.si │ ├── in.sw │ ├── lammps_test.py │ └── tmp2False.out └── uninstall.sh ├── requirements.txt ├── setup.py ├── src ├── ace_binding.cpp └── flare_pp │ ├── bffs │ ├── gp.cpp │ ├── gp.h │ ├── sparse_gp.cpp │ └── sparse_gp.h │ ├── cutoffs.cpp │ ├── cutoffs.h │ ├── descriptors │ ├── b2.cpp │ ├── b2.h │ ├── b2_norm.cpp │ ├── b2_norm.h │ ├── b2_simple.cpp │ ├── b2_simple.h │ ├── b3.cpp │ ├── b3.h │ ├── descriptor.cpp │ ├── descriptor.h │ ├── four_body.cpp │ ├── four_body.h │ ├── three_body.cpp │ ├── three_body.h │ 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