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feat: update#1

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seankhl wants to merge 39 commits intomasterfrom
feat/update
Open

feat: update#1
seankhl wants to merge 39 commits intomasterfrom
feat/update

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@seankhl seankhl commented Jun 13, 2025

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dkoes and others added 30 commits September 14, 2023 15:58
Don't update - don't want newer drivers than host
ExampleProvider now has save_mem_caches and load_mem_caches so the
current state of the in-memory cache can be saved and restored.
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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3 participants