packmol
numpy<3,>=2.0
scipy>=1.10
pandas>=2.0
matplotlib>=3.7
MDAnalysis>=2.10
pymatgen>=2024.0
rdkit
pydantic<3,>=2.0
xlrd
questionary

[dev]
pytest
pytest-cov
ipython

[docs]
sphinx
pydata-sphinx-theme
numpydoc
sphinx-design

[gui]
PySide6==6.10.2
PySide6-Qlementine==1.4.3.0rc7
pyvista==0.47.2
pyvistaqt==0.11.4
vtk==9.6.2
