.gitignore
.pre-commit-config.yaml
CITATION.cff
LICENSE
codecov.yml
pyproject.toml
setup.py
tox.ini
.github/workflows/push.yml
.github/workflows/release.yml
docs/CNAME
docs/README.md
mddatasetbuilder/__init__.py
mddatasetbuilder/_logger.py
mddatasetbuilder/_version.py
mddatasetbuilder/c_stack.cpp
mddatasetbuilder/c_stack.h
mddatasetbuilder/datasetbuilder.py
mddatasetbuilder/deepmd.py
mddatasetbuilder/detect.py
mddatasetbuilder/dps.pyx
mddatasetbuilder/qmcalc.py
mddatasetbuilder/utils.py
mddatasetbuilder.egg-info/PKG-INFO
mddatasetbuilder.egg-info/SOURCES.txt
mddatasetbuilder.egg-info/dependency_links.txt
mddatasetbuilder.egg-info/entry_points.txt
mddatasetbuilder.egg-info/requires.txt
mddatasetbuilder.egg-info/top_level.txt
tests/__init__.py
tests/test.json
tests/test_bond.py
tests/test_datasetbuilder.py