numpy
scipy
matplotlib
colormaps
networkx
py3dmol
tornado

[aimnet]
ase<4,>=3.27
aimnet>=0.2.0
torch>=2.8

[md]
ase<4,>=3.27

[metadynamics]
ase<4,>=3.27
plumed>=2.9

[mlmd]
ase<4,>=3.27
aimnet>=0.2.0
torch>=2.8
packmol>=21.2.1
plumed>=2.9

[solvation]
ase<4,>=3.27
packmol>=21.2.1

[test]
pytest>=8
