numpy<2.3,>=1.26.4
biotite>=0.35.0
openmm!=8.5.0,!=8.5.1,>=8.1.0
numba>=0.57.0
synth-nmr>=0.9.0
scipy>=1.7.0
mrcfile>=1.5.0

[ai]
scikit-learn>=1.0.0
joblib>=1.1.0
pandas>=1.3.0

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
hypothesis>=6.0.0
black>=23.0.0
ruff>=0.1.0
mypy>=1.0.0
pytest-mock>=3.10.0
psutil>=5.9.0
pre-commit>=3.0.0
scikit-learn>=1.0.0
joblib>=1.1.0
pandas>=1.3.0
torch>=2.0.0
torch_geometric>=2.4.0
transformers>=4.30.0
pynmrstar
requests
types-requests
mrcfile>=1.5.0

[gnn]
torch>=2.0.0
torch_geometric>=2.4.0
scikit-learn>=1.0.0
joblib>=1.1.0

[gui]
streamlit>=1.30.0

[local-llm]
llama-cpp-python>=0.2.0
huggingface_hub>=0.20.0

[plm]
torch>=2.0.0
transformers>=4.30.0

[test]
pynmrstar
requests
hypothesis>=6.0.0
