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atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
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qm9 needs remove_uncharacterized=False now? #587

Closed Maltimore closed 1 year ago

Maltimore commented 1 year ago

The examples in the Readme typically result in an error: One has to add data.remove_uncharacterized=False for them to run properly. I am not sure whether just the Readme should be updated, or whether this is a more fundamental problem that should be fixed elsewhere?

jnsLs commented 1 year ago

At some point the default setting in the dataloader changed. Have you tried removing your QM9.db file and running the training again?

Maltimore commented 1 year ago

Your suggestion worked, sorry for the noise!

Maltimore commented 1 year ago

Closing as this is not actually an issue.