ase
python-dotenv
numpy
pydantic
pyyaml
SQLAlchemy[pymysql]
tqdm
dpdata@ git+https://github.com/deepmodeling/dpdata.git@devel#egg=dpdata
pandas
dftd3

[deepmd]
deepmd-kit==3.1.0
torch>=2.1

[dflow]
pydflow
lbg

[fairchem]
fairchem-core
torch_geometric
pyg_lib
torch_scatter
torch_sparse
torch_cluster
torch_spline_conv

[mace]
mace-torch

[mattersim]
mattersim>=1.1.1

[orb]
orb-models
pynanoflann@ git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168

[phonopy]
phonopy@ git+https://github.com/phonopy/phonopy.git
scikit-learn

[sevenn]
sevenn

[test]
pytest
pytest-cov
