ase>=3.26.0
h5py>=3.14.0
matscipy>=0.8.0
numpy>=1.26.4
prettytable>=3.0.0
pydantic>=2.0
pyyaml>=6.0.2
torch>=2.6.0
torch-ema>=0.3.0
torch-geometric==2.7.0
torchmetrics>=1.0.0

[dev]
pre-commit
pytest

[jax]
jax
flax
ml-collections

[pme]
torch-pme>=0.4

[slurm]
python-hostlist

[vis]
matplotlib>=3.5.0
pandas>=1.5.0
