feat: add LoadAtomsDataModule for load-atoms datasets - #603
feat: add LoadAtomsDataModule for load-atoms datasets#603manishpaulish wants to merge 4 commits into
Conversation
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Hi thanks for the contribution. The first thing I'd flag is that we shouldn't make |
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Thanks for the feedback. Removed |
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Thanks @manishpaulish . Have you verified that the datamodule works fine when used in a typical traning config for several examples of |
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Verified the datamodule works correctly with C-GAP-17 and C-GAP-20U (both download, load, and batch correctly). Docs build succeeds with |
Adds
LoadAtomsDataModule, a Lightning DataModule that wraps theload-atoms package to provide
easy access to its dataset collection directly from the NequIP training infrastructure.
Any dataset available via
load_atoms.load_dataset()(e.g.C-GAP-17,QM9,rMD17-aspirin) can be used without manual downloading or format conversion.The implementation:
prepare_data()ASEDatasetpipelinetrain_val_test_split,subset_len,transforms,include_keys,exclude_keys, andkey_mappingarguments consistent withother DataModules in this codebase
This was suggested by @cw-tan in #600.