conda create -n gtr python=3.11
conda activate gtr
# install the version of pytorch that is compatible with your system
# e.g.:
conda install pytorch torchvision torchaudio pytorch-cuda=12.1 -c pytorch -c nvidia
# or for cpu only:
# conda install pytorch torchvision torchaudio cpuonly -c pytorch
conda install -c pyg pyg pytorch-sparse
conda install -c conda-forge yacs tensorboardx lightning torchmetrics performer-pytorch ogb wandb opt_einsum
pip install seml
# RDKit is required for OGB-LSC PCQM4Mv2 and datasets derived from it.
# conda install openbabel fsspec rdkit -c conda-forge
conda clean --all
To use W&B logging, set wandb.use True
and have a gtransformers
entity set-up in your W&B account (or change it to whatever else you like by setting wandb.entity
).
To run all unit tests, execute from the project root directory:
python -m unittest -v
Or specify a particular test module, e.g.:
python -m unittest -v unittests.test_eigvecs