ase>=3.22
ifes-apt-tc-data-modeling>=0.4
numpy>=1.24
scipy>=1.10
pandas>=2.0
pyyaml>=6.0
matplotlib>=3.6

[comparators]
pyccapt>=0.2
pyopenms>=3.0

[dev]
build>=1.2
pytest>=8
ruff>=0.9
twine>=6

[test]
pytest>=8
