pandas>=2.2.3
quacc>=0.12.1

[dev]
pytest-cov>=6.0.0
ruff>=0.9.6

[md]
boltons>=25.0.0
ele>=0.2.0
foyer
gmso
importlib-resources>=6.5.2
lark>=1.2.2
lxml>=5.3.1
mbuild
mdtraj>=1.10.3
openmm>=8.2.0
parmed>=4.3.0
symengine>=0.14.0
treelib>=1.7.1
unyt>=3.0.4

[mlp]
mace>=1.1.2

[molecule]
chemspipy>=2.0.0
goodvibes>=3.2
ipython>=8.32.0
rdkit>=2024.9.5
