numpy<1.27.0,>=1.26.4
pandas<2.4.0,>=2.3.1
matplotlib<3.11.0,>=3.10.9
ase<3.27.0,>=3.26.0
scipy<1.17.0,>=1.16.1
pyiron-workflow==0.15.6
pyiron-workflow-atomistics==0.0.6
pymatgen<2025.7.0,>=2025.6.14
pyiron_snippets<1.3.0,>=1.2.1
scikit-learn<1.8.0,>=1.7.2
lz-GB-code==0.1.0
tqdm<4.68.0,>=4.67.3
pyiron-lammps==0.4.6

[cluster]
pysqa==0.3.0
h5py==3.14.0

[dev]
pytest>=6.0
pytest-cov>=2.0
black>=22.0
isort>=5.0
ruff>=0.5

[notebook]
jupyter>=1.0.0
notebook>=6.0.0
