numpy<2.4.0,>=2.0.0
pandas<2.4.0,>=2.0.0
torch<2.14.0,>=2.4.0
tqdm<4.69.0,>=4.61.0
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<26.0.0,>=12.0.0

[:(sys_platform == "linux" and (platform_machine == "x86_64" or platform_machine == "aarch64")) or (sys_platform == "darwin" and platform_machine == "arm64") or (sys_platform == "win32" and platform_machine == "AMD64")]
torchref-kernels<0.2,>=0.1.0

[amber]
openmm>=8.0.0
parmed
pdbfixer

[dev]
pytest>=6.0.0
pytest-cov>=2.12.0
black>=21.5b2
isort>=5.9.0
ruff>=0.1.0

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

[forcefield]
torchmd-net>=2.0.0

[ihm]
ihm>=1.0
