torch>=2.4.1
ParmEd>=4.2.2
numpy<2.0.0

[dev]
openmm[cuda12]>=8.1.1
sphinx>=8.1.3
sphinx-rtd-theme>=3.0.1
matplotlib

[mace]
mace-torch<=0.3.11
cuequivariance-ops-torch-cu12

[mmtools]
mdtraj
pymbar
numba

[orb]
orb-models
