conda create -n grit python=3.9
conda activate grit 

# please change the cuda/device version as you need

pip install torch==1.12.1+cu113 torchvision==0.13.1+cu113 torchaudio==0.12.1 --extra-index-url https://download.pytorch.org/whl/cu113 --trusted-host download.pytorch.org
pip install torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric==2.2.0 -f https://data.pyg.org/whl/torch-1.12.1+cu113.html --trusted-host data.pyg.org

# RDKit is required for OGB-LSC PCQM4Mv2 and datasets derived from it.  
## conda install openbabel fsspec rdkit -c conda-forge
pip install rdkit

pip install torchmetrics==0.9.1
pip install ogb
pip install tensorboardX
pip install yacs
pip install opt_einsum
pip install graphgym 
pip install pytorch-lightning # required by graphgym 
pip install setuptools==59.5.0
# distuitls has conflicts with pytorch with latest version of setuptools

# ---- experiment management tools --------
# pip install wandb  # the wandb is used in GraphGPS but not used in GRIT (ours); please verify the usability before using.
# pip install mlflow 
### mlflow server --backend-store-uri mlruns --port 5000
