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CONTRIBUTING.md
Dockerfile
LICENSE
README.rst
pyproject.toml
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/model.py
calorine/nep/nep.py
calorine/nep/training_factory.py
calorine/tools/__init__.py
calorine/tools/analysis.py
calorine/tools/phonons.py
calorine/tools/stiffness.py
calorine/tools/structures.py
doc/calculators.rst
doc/conf.py
doc/credits.rst
doc/genindex.rst
doc/gpumd.rst
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doc/installation.rst
doc/nep.rst
doc/tools.rst
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doc/tutorials/elastic_stiffness_tensor.ipynb
doc/tutorials/generate_training_structures_and_training.ipynb
doc/tutorials/nep_descriptors.ipynb
doc/tutorials/nep_model_inspection.ipynb
doc/tutorials/phonons.ipynb
doc/tutorials/structure_relaxation.ipynb
doc/tutorials/thermal_conductivity_from_bte.ipynb
doc/tutorials/visualize_descriptor_space_with_pca.ipynb
src/nepy/README.md
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src/nepy/nep.cpp
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tests/test_analysis.py
tests/test_cpunep.py
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tests/test_nep_io.py
tests/test_nep_model.py
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tests/test_phonons.py
tests/test_setup_training.py
tests/test_stiffness.py
tests/test_structures.py
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tests/example_output/nep3_v3.3.1_PbTe_Fan22_PbTe_250atom_descriptor.out
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tests/nep_models/nep4_PbTe.txt
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tests/nep_models/update_expted_descriptors.py
tutorials/CsPbI3-SCAN.txt
tutorials/PbTe_NEP3.txt
tutorials/calculators.ipynb
tutorials/elastic_stiffness_tensor.ipynb
tutorials/generate_training_structures_and_training.ipynb
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tutorials/nep4_dipole.txt
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tutorials/nep_model_inspection.ipynb
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tutorials/structure_relaxation.ipynb
tutorials/structure_with_dipole.xyz
tutorials/thermal_conductivity_from_bte.ipynb
tutorials/visualize_descriptor_space_with_pca.ipynb
tutorials/perovskite-structures/CsPbI3-cubic-Pm-3m.xyz
tutorials/perovskite-structures/CsPbI3-delta-Pnma.xyz
tutorials/perovskite-structures/CsPbI3-orthorhombic-Pnma.xyz
tutorials/perovskite-structures/CsPbI3-tetragonal-I4mcm.xyz
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