ase<4.0.0,>=3.28.0
biopython>=1.7.0
MDAnalysis<3.0.0,>=2.9.0
numpy<2.5.0,>=2.0.0
pandas<3.1.0,>=2.3.0
plotly<6.8.0,>=6.0.0
pyKVFinder<1.0.0,>=0.9.0
scikit-learn<2.0.0,>=1.7.0
tqdm>=4.67.0

[dev]
black>=26.1.0
flake8>=7.3.0
pytest>=9.0.0

[docs]
sphinx>=9.1.0
sphinx-rtd-theme>=3.1.0
