nomad-lab>=1.3.13
nomad-schema-plugin-simulation-workflow>=1.0.1
nomad-schema-plugin-run>=1.0.1
nomad-parser-plugins-simulation>=1.0.2
lxml>=5.2
panedr>=0.2
scipy>=1.7.1
pydantic>=1.10.8
ase>=3.22.0
numpy>=1.22.4
h5py>=3.6.0

[:python_full_version < "3.10"]
mdanalysis<2.8

[:python_full_version >= "3.10"]
mdanalysis<3.0,>=2.8.0

[dev]
pytest
pytest-cov
astroid>=2.5.1
mypy>=1.15
ruff
typing-extensions>=4.12

[infrastructure]
nomad-lab[infrastructure]>=1.3.10
