# Minimal pip requirement list for AMPL with CUDA-enabled GPUs. This includes only the packages directly imported by AMPL code, plus a few others commonly used during development. It requires CUDA-enable GPUs and nvidia packages to be installed first.
-i https://download.pytorch.org/whl/cu118
--extra-index-url  https://pypi.python.org/simple
# **Note**: for LC developers, comment out line 3 pypi install and use/uncommenting line 5:
#--extra-index-url https://wci-repo.llnl.gov/repository/pypi-group/simple
-f https://data.dgl.ai/wheels/cu118/repo.html

tensorflow[and-cuda]~=2.14.0

tensorrt

torch==2.0.1
torch_geometric
lightning

dgl==1.1.2
dgllife

scikit-learn==1.2.2
optuna

xgboost

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

pyarrow

bravado

imblearn

# 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

deepchem==2.7.1
rdkit==2024.3.5

pyyaml>=6.0
