ase>=3.22.0
ase-ga>=0.1.0
numpy<2.5,>=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
pytest-timeout>=2.3.0
psutil>=7.0.0
ruff==0.14.0
pre-commit>=3.0.0

[mace]
e3nn==0.4.4
mace-torch==0.3.16
nvalchemi-toolkit-ops[torch]==0.4.1
nvidia-nccl-cu12>=2.28
torch<2.13,>=2.12.0
torch-sim-atomistic[mace]==0.6.1

[uma]
fairchem-core>=2.20.0
torch-sim-atomistic[fairchem]==0.6.1

[upet]
upet>=0.2.6
metatomic-torchsim>=0.1.3
torch-sim-atomistic==0.6.1
