.coveragerc
.flake8
.gitignore
.gitlab-ci.yml
CONTRIBUTING.md
Dockerfile
LICENSE
README.rst
setup.py
calorine/__init__.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/calculators/__init__.py
calorine/calculators/cpunep.py
calorine/calculators/gpunep.py
calorine/gpumd/__init__.py
calorine/gpumd/io.py
calorine/nep/__init__.py
calorine/nep/io.py
calorine/nep/nep.py
calorine/nep/training_factory.py
calorine/tools/__init__.py
calorine/tools/analysis.py
calorine/tools/stiffness.py
calorine/tools/structures.py
doc/calculators.rst
doc/conf.py
doc/genindex.rst
doc/gpumd.rst
doc/index.rst
doc/installation.rst
doc/nep.rst
doc/tools.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/calculators.ipynb
doc/tutorials/nep_descriptors.ipynb
doc/tutorials/structure_relaxation.ipynb
src/nepy/README.md
src/nepy/nep.cpp
src/nepy/nep.h
src/nepy/nepy.cpp
src/nepy/nepy.h
tests/test_analysis.py
tests/test_cpunep.py
tests/test_get_elastic_stiffness_tensor.py
tests/test_gpumd_io.py
tests/test_gpunep.py
tests/test_nep3_execution.py
tests/test_nep4_execution.py
tests/test_nep_io.py
tests/test_nep_nep.py
tests/test_setup_training.py
tests/test_structures.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/example_output/CON_NEP2_dummy_CON_3atom_descriptor.out
tests/example_output/CON_NEP2_dummy_CON_3atom_force.out
tests/example_output/CON_NEP2_dummy_CON_3atom_virial.out
tests/example_output/CO_NEP2_dummy_CO_2atom_descriptor.out
tests/example_output/CO_NEP2_dummy_CO_2atom_force.out
tests/example_output/CO_NEP2_dummy_CO_2atom_virial.out
tests/example_output/C_NEP2_dummy_C_2atom_descriptor.out
tests/example_output/C_NEP2_dummy_C_2atom_force.out
tests/example_output/C_NEP2_dummy_C_2atom_virial.out
tests/example_output/PbTe_NEP2_dummy_PbTe_2atom_descriptor.out
tests/example_output/PbTe_NEP2_dummy_PbTe_2atom_force.out
tests/example_output/PbTe_NEP2_dummy_PbTe_2atom_virial.out
tests/example_output/nep3_v3.3.1_PbTe_Fan22_PbTe_250atom_descriptor.out
tests/example_output/nep3_v3.3.1_PbTe_Fan22_PbTe_250atom_force.out
tests/example_output/nep3_v3.3.1_PbTe_Fan22_PbTe_250atom_virial.out
tests/example_output/nep3_v3.3.1_PbTe_Fan22_PbTe_2atom_descriptor.out
tests/example_output/nep3_v3.3.1_PbTe_Fan22_PbTe_2atom_force.out
tests/example_output/nep3_v3.3.1_PbTe_Fan22_PbTe_2atom_virial.out
tests/example_structures/CON_3atom.in
tests/example_structures/CO_2atom.in
tests/example_structures/C_2atom.in
tests/example_structures/PbTe_250atom.in
tests/example_structures/PbTe_2atom.in
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/README.md
tests/nep_models/nep3_v3.2_PbTe_Fan22.txt
tests/nep_models/nep3_v3.3.1_PbTe_Fan22.txt
tests/nep_models/update_expted_descriptors.py
tutorials/PbTe_NEP3.txt
tutorials/calculators.ipynb
tutorials/nep_descriptors.ipynb
tutorials/structure_relaxation.ipynb
tutorials/visualize-of-descriptor-space-with-pca.ipynb