ase>=3.22.0
ase-ga>=0.1.0
numpy>=2.2
scipy<3,>=1.14
tqdm>=4.60.0

[dev]
pytest>=7.0.0
pytest-xdist>=3.0.0
pytest-cov>=4.0.0
psutil>=7.0.0
ruff>=0.6.0
pre-commit>=3.0.0

[mace]
e3nn==0.4.4
mace-torch==0.3.16
nvalchemi-toolkit-ops==0.3.1
nvidia-nccl-cu12>=2.28
torch<2.13,>=2.12.0
torch-sim-atomistic[mace]==0.6.0

[uma]
fairchem-core>=2.19.0
torch-sim-atomistic[fairchem]==0.6.0
