biotite>=0.35.0

[:python_version < "3.10"]
numpy<2.0,>=1.20

[:python_version >= "3.10"]
numpy<3.0,>=1.20

[dev]
pytest>=7.0
pytest-mock>=3.10.0
pytest-cov>=4.0
black==24.8.0
ruff>=0.1.0
mypy>=1.0.0

[ml]
torch>=2.0.0
torch-geometric>=2.3.0
scikit-learn>=1.0.0

[performance]
numba>=0.55.0

[trajectory]
mdtraj>=1.9.0
