├── .git_archival.txt ├── .gitattributes ├── .github ├── dependabot.yml └── workflows │ ├── push.yml │ ├── pyright.yml │ └── release.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CITATION.cff ├── CMakeLists.txt ├── LICENSE ├── codecov.yml ├── docs ├── CNAME └── README.md ├── mddatasetbuilder ├── __init__.py ├── __main__.py ├── _logger.py ├── c_stack.cpp ├── c_stack.h ├── datasetbuilder.py ├── deepmd.py ├── detect.py ├── dps.pyi ├── dps.pyx ├── py.typed ├── qmcalc.py └── utils.py ├── pyproject.toml ├── tests ├── __init__.py ├── test.json ├── test_bond.py ├── test_cli.py └── test_datasetbuilder.py └── tox.ini /.git_archival.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tongzhugroup/mddatasetbuilder/HEAD/.git_archival.txt -------------------------------------------------------------------------------- /.gitattributes: -------------------------------------------------------------------------------- 1 | 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