Installation

torch-pgn either be installed from PyPi using the pip command or from source. We assume that all users are using conda, if you do not have conda, please install Miniconda (see the link below). Currently torch_pgn required python 3.7 due to some dependencies not being upaded ; however, we are working to provide a release compatible with python 3.x.

Key Links

pip: https://pypi.org/project/torch-pgn/
git repo: https://github.com/keiserlab/torch_pgn
miniconda: https://docs.conda.io/en/latest/miniconda.html

Option 1: Installation using pip (cpu only)

conda create --name torch_pgn python=3.7
conda activate torch_pgn
pip install torch_pgn
conda install pytorch-sparse -c pyg
conda install -c conda-forge openbabel

Option 2: Installation using pip (cuda)

conda create --name torch_pgn python=3.7
conda activate torch_pgn
conda install pytorch==1.13.1 pytorch-cuda=11.7 -c pytorch -c nvidia
conda install pyg -c pyg
conda install pytorch-sparse -c pyg
conda install -c conda-forge openbabel
pip install torch_pgn

Option 3: Installing from source using environment.yml

git clone https://github.com/keiserlab/torch_pgn/torch_pgn.git
cd torch_pgn
conda env create -f environment.yml
conda activate torch_pgn
pip install -e