ase<3.30.0,>=3.21.0
flowrep<0.7.0,>=0.6.0
matplotlib<3.12.0,>=3.11.2
numpy<2.5.0,>=1.22.0
pandas<3.1.0,>=1.3.0
pyiron_snippets<2.0.0,>=1.3.0
pyiron_workflow<0.21.0,>=0.19.0
pymatgen<2026.10.0,>=2024.8.8
pyscal3<3.4.0,>=3.3.2
scikit-learn<1.10.0,>=1.0.0
scipy<1.18.0,>=1.17.1
structuretoolkit<=0.0.47,>=0.0.45
tqdm<4.71.0,>=4.68.0

[free-energy]
calphy>=1.5.6
pyiron_workflow_lammps

[gb]
lz-GB-code==0.1.0

[phonons]
phonopy
phono3py
symfc

[phonons-md]
phonopy
phono3py
symfc
dynaphopy

[test]
pytest
nbformat
nbclient
