numpy<2.4.0,>=2.0.0
pandas<2.4.0,>=2.0.0
torch<2.10.0,>=2.4.0
tqdm<4.68.0,>=4.61.0
numba<0.64.0,>=0.59.0
gemmi<0.8.0,>=0.5.0
scipy<1.18.0,>=1.10.0
matplotlib<3.11.0,>=3.7.0
reciprocalspaceship<1.1.0,>=0.9.18
pyarrow<23.0.0,>=12.0.0
ninja>=1.10

[alignment]
jax>=0.4.0
s2fft>=1.0.0
s2ball>=0.0.2
spherical>=1.0.0
quaternionic>=1.0.0

[amber]
openmm>=8.0.0
pdbfixer

[dev]
pytest>=6.0.0
pytest-cov>=2.12.0
black>=21.5b2
isort>=5.9.0
flake8>=3.9.0

[docs]
sphinx>=4.0.0
sphinx-rtd-theme>=1.0.0
numpydoc>=1.1.0

[forcefield]
torchmd-net>=2.0.0

[ihm]
ihm>=1.0
