.gitattributes
.gitignore
.readthedocs.yml
LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
src/NepTrainKit/__init__.py
src/NepTrainKit/_version.py
src/NepTrainKit/main.py
src/NepTrainKit/src_rc.py
src/NepTrainKit/utils.py
src/NepTrainKit/version.py
src/NepTrainKit.egg-info/PKG-INFO
src/NepTrainKit.egg-info/SOURCES.txt
src/NepTrainKit.egg-info/dependency_links.txt
src/NepTrainKit.egg-info/entry_points.txt
src/NepTrainKit.egg-info/not-zip-safe
src/NepTrainKit.egg-info/requires.txt
src/NepTrainKit.egg-info/top_level.txt
src/NepTrainKit/Config/config.sqlite
src/NepTrainKit/Config/nep.json
src/NepTrainKit/Config/nep89.txt
src/NepTrainKit/Config/ptable.json
src/NepTrainKit/core/__init__.py
src/NepTrainKit/core/calculator.py
src/NepTrainKit/core/config.py
src/NepTrainKit/core/message.py
src/NepTrainKit/core/structure.py
src/NepTrainKit/core/types.py
src/NepTrainKit/core/update.py
src/NepTrainKit/core/canvas/base/canvas.py
src/NepTrainKit/core/canvas/pyqtgraph/__init__.py
src/NepTrainKit/core/canvas/pyqtgraph/canvas.py
src/NepTrainKit/core/canvas/pyqtgraph/structure.py
src/NepTrainKit/core/canvas/vispy/__init__.py
src/NepTrainKit/core/canvas/vispy/canvas.py
src/NepTrainKit/core/canvas/vispy/structure.py
src/NepTrainKit/core/custom_widget/__init__.py
src/NepTrainKit/core/custom_widget/card_widget.py
src/NepTrainKit/core/custom_widget/completer.py
src/NepTrainKit/core/custom_widget/dialog.py
src/NepTrainKit/core/custom_widget/docker.py
src/NepTrainKit/core/custom_widget/input.py
src/NepTrainKit/core/custom_widget/label.py
src/NepTrainKit/core/custom_widget/layout.py
src/NepTrainKit/core/custom_widget/search_widget.py
src/NepTrainKit/core/custom_widget/settingscard.py
src/NepTrainKit/core/io/__init__.py
src/NepTrainKit/core/io/base.py
src/NepTrainKit/core/io/nep.py
src/NepTrainKit/core/io/select.py
src/NepTrainKit/core/io/utils.py
src/NepTrainKit/core/pages/__init__.py
src/NepTrainKit/core/pages/makedata.py
src/NepTrainKit/core/pages/settings.py
src/NepTrainKit/core/pages/show_nep.py
src/NepTrainKit/core/views/__init__.py
src/NepTrainKit/core/views/cards.py
src/NepTrainKit/core/views/nep.py
src/NepTrainKit/core/views/structure.py
src/NepTrainKit/core/views/toolbar.py
src/nep_cpu/dftd3para.h
src/nep_cpu/nep.cpp
src/nep_cpu/nep.h
src/nep_cpu/nep_cpu.cpp
tests/test_base.py
tests/test_calculator.py
tests/test_nep.py
tests/test_structure.py
tests/data/dipole/nep.txt
tests/data/dipole/train.xyz
tests/data/nep/descriptor.npy
tests/data/nep/energy.npy
tests/data/nep/forces.npy
tests/data/nep/nep.txt
tests/data/nep/train.xyz
tests/data/nep/virial.npy
tests/data/polarizability/nep.txt
tests/data/polarizability/train.xyz