mendeleev<1.0,>=0.14
psutil
ase>=3.22.0
numpy<2,>=1.26
scipy>=1.6.0
matplotlib>=3.3.4
rdkit>=2023.3.1
stk
openbabel-wheel>=3.1.0
ipykernel>=6.0
ipywidgets>=8.0
py3Dmol>=2.0.4
python-docx>=0.8.11
pymol-open-source
voila>=0.5
Pillow
mammoth
pexpect
umap-learn
scikit-learn

[ai-complex]
molSimplify
architector

[ai-foundation]
transformers
torch

[ai-retro]
aizynthfinder
rxnmapper

[ai-screening]
deepchem

[analysis]
morfeus-ml
cclib
nglview
plotly

[csp]
mpi4py

[dev]
pytest>=6.0
pytest-cov
black
flake8
ruff

[mlp]
torchani

[mlp-full]
torchani
mace-torch
chgnet
matgl
schnetpack
nequip
alignn

[mlp-materials]
chgnet
matgl
