CMakeLists.txt
LICENSE
MANIFEST.in
README.md
requirements.txt
setup.py
CMakeModules/FindLAPACKE.cmake
CMakeModules/FindPythonLibsNew.cmake
ctests/CMakeLists.txt
ctests/test_descriptor.cpp
ctests/test_json.cpp
ctests/test_kernels.cpp
ctests/test_main.cpp
ctests/test_n_body.cpp
ctests/test_nn.py
ctests/test_radial.cpp
ctests/test_sparse_gp.cpp
ctests/test_structure.cpp
ctests/test_structure.h
ctests/test_y_grad.cpp
flare/__init__.py
flare/_version.py
flare/atoms.py
flare/bffs/__init__.py
flare/bffs/rbcm.py
flare/bffs/gp/__init__.py
flare/bffs/gp/calculator.py
flare/bffs/gp/gp.py
flare/bffs/gp/gp_algebra.py
flare/bffs/gp/predict.py
flare/bffs/mgp/__init__.py
flare/bffs/mgp/cubic_splines_numba.py
flare/bffs/mgp/grid_kernels.py
flare/bffs/mgp/map2b.py
flare/bffs/mgp/map3b.py
flare/bffs/mgp/mapxb.py
flare/bffs/mgp/mgp.py
flare/bffs/mgp/splines_methods.py
flare/bffs/sgp/__init__.py
flare/bffs/sgp/calculator.py
flare/bffs/sgp/sparse_gp.py
flare/descriptors/__init__.py
flare/descriptors/env.py
flare/io/__init__.py
flare/io/otf_parser.py
flare/io/output.py
flare/io/parsers.py
flare/kernels/__init__.py
flare/kernels/cutoffs.py
flare/kernels/kernels.py
flare/kernels/mc_3b_sepcut.py
flare/kernels/mc_mb_sepcut.py
flare/kernels/mc_sephyps.py
flare/kernels/mc_simple.py
flare/kernels/sc.py
flare/kernels/three_body_mc_simple.py
flare/kernels/two_body_mc_simple.py
flare/kernels/utils.py
flare/learners/__init__.py
flare/learners/gp_from_aimd.py
flare/learners/otf.py
flare/learners/utils.py
flare/md/__init__.py
flare/md/fake.py
flare/md/lammps.py
flare/md/nosehoover.py
flare/md/npt.py
flare/scripts/__init__.py
flare/scripts/otf_train.py
flare/scripts/rebuild.py
flare/utils/__init__.py
flare/utils/env_getarray.py
flare/utils/parameter_helper.py
flare/utils/parameters.py
flare/utils/regressor.py
mir_flare.egg-info/PKG-INFO
mir_flare.egg-info/SOURCES.txt
mir_flare.egg-info/dependency_links.txt
mir_flare.egg-info/entry_points.txt
mir_flare.egg-info/requires.txt
mir_flare.egg-info/top_level.txt
src/ace_binding.cpp
src/flare_pp/cutoffs.cpp
src/flare_pp/cutoffs.h
src/flare_pp/json.h
src/flare_pp/radial.cpp
src/flare_pp/radial.h
src/flare_pp/structure.cpp
src/flare_pp/structure.h
src/flare_pp/y_grad.cpp
src/flare_pp/y_grad.h
src/flare_pp/bffs/gp.cpp
src/flare_pp/bffs/gp.h
src/flare_pp/bffs/sparse_gp.cpp
src/flare_pp/bffs/sparse_gp.h
src/flare_pp/bffs/sparse_gp.plist
src/flare_pp/descriptors/b2.cpp
src/flare_pp/descriptors/b2.h
src/flare_pp/descriptors/b2_norm.cpp
src/flare_pp/descriptors/b2_norm.h
src/flare_pp/descriptors/b2_simple.cpp
src/flare_pp/descriptors/b2_simple.h
src/flare_pp/descriptors/b3.cpp
src/flare_pp/descriptors/b3.h
src/flare_pp/descriptors/descriptor.cpp
src/flare_pp/descriptors/descriptor.h
src/flare_pp/descriptors/four_body.cpp
src/flare_pp/descriptors/four_body.h
src/flare_pp/descriptors/three_body.cpp
src/flare_pp/descriptors/three_body.h
src/flare_pp/descriptors/three_body_wide.cpp
src/flare_pp/descriptors/three_body_wide.h
src/flare_pp/descriptors/two_body.cpp
src/flare_pp/descriptors/two_body.h
src/flare_pp/descriptors/wigner3j.cpp
src/flare_pp/descriptors/wigner3j.h
src/flare_pp/kernels/dot_product.cpp
src/flare_pp/kernels/dot_product.h
src/flare_pp/kernels/kernel.cpp
src/flare_pp/kernels/kernel.h
src/flare_pp/kernels/norm_dot_icm.cpp
src/flare_pp/kernels/norm_dot_icm.h
src/flare_pp/kernels/normalized_dot_product.cpp
src/flare_pp/kernels/normalized_dot_product.h
src/flare_pp/kernels/squared_exponential.cpp
src/flare_pp/kernels/squared_exponential.h
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tests/2True.std
tests/3False.std
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tests/All_Data.xyz
tests/L_inv_lmp.flare
tests/__init__.py
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tests/get_sgp.py
tests/lmp.flare
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tests/test_otf_script.py
tests/test_parameters.py
tests/test_parse.py
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tests/test_predict.py
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