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ORNL / HydraGNN

Distributed PyTorch implementation of multi-headed graph convolutional neural networks
BSD 3-Clause "New" or "Revised" License
68 stars 29 forks source link

utilies to update data objects moved to utils #190

Closed allaffa closed 1 year ago

allaffa commented 1 year ago

The changes look good to me. Could you do a grep search to make sure if all calls related to update_predicted_values and update_atom_features are updated accordingly? Thanks.

@pzhanggit Thanks. Indeed, I had forgotten to change it inside abstractrawdataset.py. I noticed that the class inheritance from abstractrawdataset.py was not guarded. Therefore, I created a pytest to check this. Th new pytest is called test_datasetclass_inheritance.py

jychoi-hpc commented 1 year ago

Regarding the citest failure, I ran on my local machine and found test_datasetclass_inheritance.py is causing a problem. It looks like there is a conflict in using ddp inside pytest with mutliple test cases. I will look for some examples in the internet.

allaffa commented 1 year ago

@jychoi-hpc @pzhanggit Wait for the CI test to end, and then you can proceed reviewing this PR one more time :-)