Step 1: poetry install

# module load anaconda/3.9

# module load python/3.9

which python

poetry env use /pkgs/python-3.9.10/bin/python

poetry install

Step 2: reinstall torch_geometric

# In ipython, see if you can import torch_geometric. If seg dump, uninstall and reinstall

pip uninstall torch_geometric

pip install torch_geometric==2.0.4

pip install --no-index pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-1.13.0+cu117.html

# Use this line to build from source, but will likely take a while

# pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-1.13.0+cu117.html

Step 3: install rest of the packages

pip install openbabel-wheel

pip install fsspec

pip install rdkit

pip install pytorch-lightning yacs

pip install performer-pytorch

pip install tensorboardX

pip install ogb

pip install wandb

Step 4: install Mamba

# module load cuda-11.8

pip install causal-conv1d==1.0.2

pip install mamba-ssm