numpy>=1.22
mdtraj>=1.9.7
scipy>=1.9
matplotlib>=3.5
scikit-learn>=1.0
pyyaml>=5.1

[dev]
pytest>=7.0
pytest-cov>=4.0
ruff>=0.4

[docs]
sphinx>=7.0
sphinx-rtd-theme>=2.0
myst-parser>=2.0
