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CONTRIBUTING.md
Dockerfile
README.rst
setup.py
calorine/__init__.py
calorine/analysis.py
calorine/data_analysis.py
calorine/gpunep_calculator.py
calorine/io.py
calorine.egg-info/PKG-INFO
calorine.egg-info/SOURCES.txt
calorine.egg-info/dependency_links.txt
calorine.egg-info/not-zip-safe
calorine.egg-info/requires.txt
calorine.egg-info/top_level.txt
calorine/nepy/__init__.py
calorine/nepy/cpunep_calculator.py
calorine/nepy/nep.py
doc/analysis.rst
doc/calculator.rst
doc/conf.py
doc/index.rst
doc/installation.rst
doc/io.rst
doc/nepy.rst
doc/_static/custom.css
doc/_static/logo.ico
doc/_static/logo.png
doc/_templates/breadcrumbs.html
doc/_templates/page.html
doc/_templates/versions.html
doc/tutorials/gpunep_calculator.ipynb
doc/tutorials/nepy.ipynb
src/nepy/README.md
src/nepy/makefile
src/nepy/nep.cpp
src/nepy/nep.h
src/nepy/nepy.cpp
src/nepy/nepy.h
src/nepy/pybind11/include/attr.h
src/nepy/pybind11/include/buffer_info.h
src/nepy/pybind11/include/cast.h
src/nepy/pybind11/include/chrono.h
src/nepy/pybind11/include/common.h
src/nepy/pybind11/include/complex.h
src/nepy/pybind11/include/eigen.h
src/nepy/pybind11/include/embed.h
src/nepy/pybind11/include/eval.h
src/nepy/pybind11/include/functional.h
src/nepy/pybind11/include/gil.h
src/nepy/pybind11/include/iostream.h
src/nepy/pybind11/include/numpy.h
src/nepy/pybind11/include/operators.h
src/nepy/pybind11/include/options.h
src/nepy/pybind11/include/pybind11.h
src/nepy/pybind11/include/pytypes.h
src/nepy/pybind11/include/stl.h
src/nepy/pybind11/include/stl_bind.h
src/nepy/pybind11/include/detail/class.h
src/nepy/pybind11/include/detail/common.h
src/nepy/pybind11/include/detail/descr.h
src/nepy/pybind11/include/detail/init.h
src/nepy/pybind11/include/detail/internals.h
src/nepy/pybind11/include/detail/type_caster_base.h
src/nepy/pybind11/include/detail/typeid.h
src/nepy/pybind11/include/stl/filesystem.h
tests/test_cpunep.py
tests/test_data_analysis.py
tests/test_gpunep.py
tests/test_io.py
tests/test_nepy.py
tests/example_files/hac.out
tests/example_files/hac_nan.out
tests/example_files/kappa.out
tests/example_files/kappa_nan.out
tests/example_files/loss.out
tests/example_files/nep.in
tests/example_files/nep.txt
tests/example_files/run.in
tests/example_files/thermo_ortho_v3.2.out
tests/example_files/thermo_tri_v3.2.out
tests/example_files/fcp/fcp.txt
tests/example_files/fcp/fcs_order2.in
tests/example_files/fcp/r0.in
tests/example_files/md_no_velocities_or_forces/dump.xyz
tests/example_files/md_velocities_and_forces/dump.xyz
tests/expected_descriptors/CON_3atom.in
tests/expected_descriptors/CON_3atom_NEP2_dummy_force.out
tests/expected_descriptors/CO_2atom.in
tests/expected_descriptors/CO_2atom_NEP2_dummy.out
tests/expected_descriptors/CO_2atom_NEP2_dummy_force.out
tests/expected_descriptors/C_2atom.in
tests/expected_descriptors/C_2atom_NEP2_dummy_force.out
tests/expected_descriptors/PbTe_250atom.in
tests/expected_descriptors/PbTe_250atom_NEP3.out
tests/expected_descriptors/PbTe_2atom.in
tests/expected_descriptors/PbTe_2atom_NEP2_dummy.out
tests/expected_descriptors/PbTe_2atom_NEP3.out
tests/expected_descriptors/PbTe_2atom_NEP3_force.out
tests/nep_models/CON_NEP2_dummy.txt
tests/nep_models/CO_NEP2_dummy.txt
tests/nep_models/C_NEP2_dummy.txt
tests/nep_models/PbTe_NEP2_dummy.txt
tests/nep_models/PbTe_NEP3.txt
tests/nep_models/README.md
tests/nep_models/nep3_v3.2_PbTe_Fan22.txt
tutorials/PbTe_NEP3.txt
tutorials/gpunep_calculator.ipynb
tutorials/nepy.ipynb