numpy<3.0,>=2.0.0
pymatgen>=2025.1.9
monty>=2025.1.9
h5py>=3.12.0

[dev]
pre-commit>=2.12.1
flake8
pycodestyle
pydocstyle
pylint
black
isort

[docs]
sphinx==7.4.7
pydata-sphinx-theme>=0.13.3
ipython>=8.2.0
nbsphinx>=0.9.0
nbsphinx-link>=1.3.0
sphinx-copybutton>=0.5.2
sphinx-autodoc-typehints>=1.24.0

[optional]
scikit-learn>=1.1.2
polytope
cvxpy
cvxopt
gurobipy
pyscipopt

[test]
pytest>=7.2.0
pytest-cov>=4.0.0
pytest-split>=0.9.0
scikit-learn>=1.1.2
h5py>=3.12.0
coverage
polytope
cvxpy
gurobipy
pyscipopt==5.2.1
