# Minimal pip requirement list for AMPL with CPU support only. This includes only the packages directly imported by AMPL code, plus a few others commonly used during development.
-i https://download.pytorch.org/whl/cpu
--find-links https://data.dgl.ai/wheels/repo.html
--extra-index-url  https://pypi.python.org/simple
# for LC developers: comment out pypi index url and use t$
# --extra-index-url https://wci-repo.llnl.gov/repository/$

tensorflow-cpu~=2.14.0

torch==2.0.1
torch_geometric
lightning

dgl==1.1.2
dgllife

networkx==2.8.8
scikit-learn==1.2.2
optuna

xgboost

bokeh
matplotlib
matplotlib-venn
seaborn>=0.13.0
umap-learn

pyarrow

bravado

# optional for home users: prettier images in RDKit
# requires pkg-config to build: sudo apt-get pkg-config
# requires Cairo: sudo apt-get install libcairo2-dev
# pycairo

maestrowf
mordred
pytest
ipykernel
jupyter
jupyterlab

deepchem==2.7.1
rdkit==2024.3.5
pyyaml>=6.0
