enable running on the cluster

NSAPH-Projects / topological-equivariant-networks

E(n)-Equivariant Topological Neural Networks

MIT License

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enable running on the cluster #25

Closed ekarais closed 7 months ago

ekarais commented 8 months ago

This small PR implements the changes we found to be necessary when trying to run on the HMS cluster. Ideally, @mauriciogtec can try training in this branch and confirm that everything works as expected on cannon as well. Then we can merge.

Changes:

ee0860d specify cuda version in enviornment.yaml
f6aee4d fix the wandb.init() call
bd2cfac fix a small bug in --post_pool_filter
c84f888 add new connectivity self
564c14f create training script with EGNN-like hyperparams

ekarais commented 7 months ago

I realized that the changes here are already merged to main when use_egnn_splits was merged. Therefore I am closing this PR.