numpy>=1.21.2
dill>=0.3.6

[ams]
psutil>=5.8.0
py-ubjson>=0.16.1
watchdog>=2.1.8

[analysis]
scipy>=1.8.0
matplotlib>=3.5.1
pandas>=1.5.2
networkx>=2.7.1
natsort>=8.1.0
h5py>=3.6.0
ipython>=7.22.0

[chem]
rdkit>=2017
ase>=3.18

[dev]
pytest>=7.4.0
coverage>=7.5.3
black==24.8.0
black[jupyter]==24.8.0
flake8==5.0.4
mypy==1.12.0

[docs]
sphinx<8.2,>=6.2.1
sphinx_copybutton>=0.5.2
sphinx_design>=0.5.0
ipython>=7.22.0

[examples]
jupyterlab>=3.5.2
