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ExampleProvider now has save_mem_caches and load_mem_caches so the current state of the in-memory cache can be saved and restored.
Updated MolDataset
Created a MolIterDataset which uses the ExampleProvider to provide a dataset with all the ExampleProviderSettings. MolIterDataset is designed to be used with torch.utils.data.Dataloader(batch_size=None) since the ExampleProvider already provides a batch. Similarly to MolMapDataset, it returns a tuple of: lengths, centers, coords, atom_types, radii, and labels. These can be passed directly to gridmaker.forward to voxelize the batch. Translation and rotation of the examples is handled by the Dataset.
MolDataset -> MolMapDataset and MolIterDataset
add length and DDP support to MolIterDataset
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