choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
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Add comment to why the input features were changed #162

Closed kntkb closed 11 months ago

kntkb commented 12 months ago

It would be helpful to add comments to why the input features were commented out from read_homogeneous_graph.py#L96-L98 or delete the comments to avoid confusions. I prefer adding comments to why we commented some of the input features as a record.