torch
numpy>=2
ase
mpmath
optuna
scipy
pandas
tensorboard
openpmd-api
scikit-spatial
tqdm
mendeleev>=1.0.0
sympy
meson
ninja

[dev]
bump2version

[doc]
docutils==0.20.1
Sphinx==7.3.7
sphinx-rtd-theme==2.0.0
myst-parser==3.0.1
sphinx-markdown-tables==0.0.17
sphinx-copybutton==0.5.2

[experimental]
asap3
dftpy
minterpy

[mpi]
mpi4py

[opt]
oapackage
scikit-learn

[test]
pytest
pytest-cov
