See the original github repo for a PyTorch Geometric implementation. The original repo has more features than this one. The current repository is a minimal dependency implementation that currently only implements the fiber bundle method. Moreover, the dataloaders do not rely on PyTorch Geometric, but provide the same type of objects (graphs consisting of the tensors: x, pos, edge_index, batch).
In order to run the code in this repository install the following conda environment
conda create --yes --name ponita-torch python=3.12 numpy
conda activate ponita-torch
conda install pytorch torchvision torchaudio pytorch-cuda=12.1 -c pytorch -c nvidia -y
pip install tqdm
pip install rdkit
pip install pandas
pip3 install pytorch_lightning
pip3 install wandb