ase>=3.25
matplotlib>=3.8.4
mdtraj>=1.10.2
numpy>=2.0
pandas>=2.2.2
scipy>=1.16

[dev]
pytest>=8.0
pytest-cov
ruff>=0.1.0

[docs]
sphinx>=8.1
furo
myst-parser>=4.0
sphinx-copybutton
sphinx-design
