numpy<2.0.0,>=1.20.0
biotite>=0.35.0
openmm>=8.0.0
numba>=0.57.0

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
black>=23.0.0
ruff>=0.1.0
mypy>=1.0.0
pytest-mock>=3.10.0
psutil>=5.9.0
