numpy<1.27.0,>=1.26.4
pandas<2.4.0,>=2.2.3
pyiron-workflow<=0.15.2,>=0.14.0
pyiron-workflow-atomistics==0.0.2
pyiron-lammps==0.4.6
ase<3.27.0,>=3.22.1
pymatgen<2025.7.0,>=2024.8.8

[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
