Installation

The steps below mirror the README. Run them from the root of a local clone or source checkout of the repository.

Create and activate a virtual environment (make sure you use the right python version = 3.10, 3.11 or 3.12. I highly recommend 3.12)

python -m venv venv
source venv/bin/activate

Install gridfm-graphkit in editable mode

pip install -e .

Get PyTorch + CUDA version for torch-scatter

TORCH_CUDA_VERSION=$(python -c "import torch; print(torch.__version__ + ('+cpu' if torch.version.cuda is None else ''))")

Install the correct torch-scatter wheel

pip install torch-scatter -f https://data.pyg.org/whl/torch-${TORCH_CUDA_VERSION}.html

For documentation generation and unit testing, install with the optional dev and test extras:

pip install -e .[dev,test]