anndata>=0.9
numpy
pandas
scipy
pymatgen
ase

[alloys]
pymatgen-analysis-alloys
smol

[analysis]
scikit-learn
igraph
leidenalg

[anharmonic]
hiphive

[batched]
torch-sim-atomistic

[calphad]
pycalphad<0.11

[cost]
bibtexparser

[defects]
pymatgen-analysis-defects

[descriptors]
dscribe

[dev]
pytest
build
twine

[dft]
gpaw

[diffusion]
pymatgen-analysis-diffusion

[fermi]
ifermi
netcdf4<1.7
cmake

[generation]
pyxtal

[matminer]
matminer

[ml]
scikit-learn

[mlip]
mace-torch

[molecules]
openbabel-wheel

[mp]
mp-api>=0.46.2

[multi]
mudata

[phonons]
phonopy
seekpath

[plot]
matplotlib

[potentials]
matgl
orb-models
mace-torch
chgnet
sevenn

[screening]
smact
