Code

Ase dataset updates#622

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mshuaibii merged 71 commits intomainFAIR-Chem/fairchem:mainfrom ase_data_updatesFAIR-Chem/fairchem:ase_data_updatesCopy head branch name to clipboardApr 1, 2024

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Commits

Commits on Jan 17, 2024

• minor cleanup of lmbddatabase

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Commits on Jan 18, 2024

• ase dataset compat for unified trainer and cleanup

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• typo in docstring

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Commits on Jan 19, 2024

• key_mapping docstring

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• add stress to atoms_to_graphs.py and test

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• allow adding target properties in atoms.info

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Commits on Jan 23, 2024

• test using generic tensor property in ase_datasets

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• minor docstring/comments

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• handle stress in voigt notation in metadata guesser

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Commits on Jan 24, 2024

• handle scalar generic values in a2g

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• clean up ase dataset unit tests

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Commits on Jan 25, 2024

• allow .aselmdb extensions

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• fix minor bugs in lmdb database and update tests

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• make connect_db staticmethod

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• remove redundant methods and make some private

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Commits on Jan 26, 2024

• allow a list of paths in AseDBdataset

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• remove sprinkled print statement

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Commits on Jan 29, 2024

• remove deprecated transform kwarg

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• fix doctring typo

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• rename keys function

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• fix missing comma in tests

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• set default r_edges in a2g in AseDatasets to false

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• simple unit-test for good measure

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Commits on Jan 31, 2024

• call _get_row directly

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Commits on Feb 1, 2024

• [wip] allow string sids

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Commits on Feb 2, 2024

• raise a helpful error if AseAtomsAdaptor not available

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Commits on Feb 9, 2024

• remove db extension in filepaths

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Commits on Feb 16, 2024

• set logger to info level when trying to read non db files, remove print

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Commits on Feb 17, 2024

• set logging.debug to avoid saturating logs

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Commits on Feb 26, 2024

• Update documentation for dataset config changes

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• Update atoms_to_graphs.py

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• Update test_ase_datasets.py

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• Update test_ase_datasets.py

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• Update test_atoms_to_graphs.py

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• Update test_atoms_to_graphs.py

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• Merge branch 'main' into ase_data_updates

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Commits on Feb 27, 2024

• case for explicit a2g_args None values

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• Merge remote-tracking branch 'origin/ase_data_updates' into ase_data_updates

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• Update update_config()

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• Update utils.py

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• Update utils.py

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• Update ocp_trainer.py

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• Update ocp_trainer.py

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• Update ocp_trainer.py

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• Update TRAIN.md

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• Merge branch 'main' into dataset-config-changes-documentation

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• fix concatenating predictions

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• check if keys exist in atoms.info

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Commits on Feb 28, 2024

• Merge branch 'ase_data_updates' into dataset-config-changes-documentation

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• Update test_ase_datasets.py

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Commits on Mar 5, 2024

• use list() to cast all batch.sid/fid

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• Merge pull request #630 from Open-Catalyst-Project/dataset-config-changes-documentation

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Commits on Mar 6, 2024

• correctly stack predictions

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Commits on Mar 12, 2024

• Merge branch 'main' into ase_data_updates

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Commits on Mar 19, 2024

• raise error on empty datasets

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• raise ValueError instead of exception

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• code cleanup

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• rename get_atoms object -> get_atoms for brevity

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Commits on Mar 22, 2024

• merge upstream

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• revert to raise keyerror when data_keys are missing

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• cast tensors to list using tolist and vstack relaxation pos

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• remove r_energy, r_forces, r_stress and r_data_keys from test_dataset w use_train_settings

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Commits on Mar 23, 2024

• fix test_dataset key

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• fix test_dataset key!

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Commits on Mar 26, 2024

• revert to not setting a2g_args dataset keys

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• fix debug predict logic

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Commits on Mar 28, 2024

• support numpy 1.26

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• fix numpy version

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• revert write_pos

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• no list casting on batch lists

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Commits on Mar 29, 2024

• pretty logging

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