numpy>=1.18.4
scipy>=1.5.2
networkx

[:python_version < "3.11"]
tomli>=1.1.0

[aggregate]
ase
dscribe
hdbscan
scikit-learn>=0.23.2

[aimnet2]
ase
torch

[all]
pyar-chem[aggregate,aimnet2,analysis,conformer,geodesic,identity,microsolvate,ml,neb,reaction,sella,structure-comparison]

[analysis]
ase
MDAnalysis
matplotlib
pandas>=1.0.5

[conformer]
rdkit

[geodesic]
geodesic-interpolate>=1.0.0

[geometric]
ase
geometric>=1.1

[grow]
pyar-chem[aggregate]

[identity]
rdkit

[microsolvate]
pyar-chem[aggregate]

[ml]
mlatom
torch
torchani==2.0
ase
setuptools<81,>=69
requests
joblib

[neb]
pyar-chem[geometric]

[reaction]
pyar-chem[aggregate,geometric]

[selection]
pyar-chem[aggregate,analysis]

[sella]
sella>=2.6.0

[solvate]
pyar-chem[microsolvate]

[structure-comparison]
irmsd>=0.1.0

[xtb]
pyar-chem[geometric]
