add length and DDP support to MolIterDataset

gnina / libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

https://gnina.github.io/libmolgrid/

Apache License 2.0

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Closed drewnutt closed 1 month ago

drewnutt commented 1 month ago

Added __len__ attribute to MolIterDataset to get the number of batches in the example provider

Added Distributed Data Parallel support to MolIterDataset.

drewnutt commented 1 month ago

@dkoes can you check that my length calculation is correct? I looked at the example provider tests, but still wasn't 100% sure about it.