scipy>=1.11.4
matplotlib
xarray
rdkit
ase
numpy>=1.26.2
pandas>=2.1.4
h5netcdf>=1.3.0
scikit-learn>=1.3.2
jupyter>=1.0.0
py3dmol>=2.0.4
tqdm>=4.66.2

[dev]
pytest>=5.2
pytest-cov>=4.1.0
hypothesis
tox>=4.10.0
pre-commit>=2.20.0
ruff==0.4.1
mypy>=1.9.0
pandas-stubs
scipy-stubs
types-tqdm

[extras]
plotly>=5.22.0
seaborn>=0.13.1
bokeh
