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batch active learning #175

Merged
merged 20 commits into from
Oct 6, 2023
Merged

batch active learning #175

merged 20 commits into from
Oct 6, 2023

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M-R-Schaefer
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@M-R-Schaefer M-R-Schaefer commented Sep 27, 2023 •
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rudimentary batch active learning implementation.
currently only supports last layer gradient features (also of ensembles) and greedy max dist selection.

Further changes:

  • cleanup of the ASE calculators handling of implemented_properties
  • switched all pbars from using context managers to explicit closing
    • Fixed NL pbar diappearing after completion
  • moved all loading of parameters from the ASE calc to checkpoints

TODO:

  • citations
  • doc strings
  • progress bar for feature computing
  • improve feature map config

@M-R-Schaefer M-R-Schaefer changed the title [WIP] batch active learning batch active learning Sep 29, 2023
@M-R-Schaefer M-R-Schaefer merged commit 6f26fc3 into dev Oct 6, 2023
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@M-R-Schaefer M-R-Schaefer deleted the bal branch October 6, 2023 09:42
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@Tetracarbonylnickel Tetracarbonylnickel Tetracarbonylnickel approved these changes

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@M-R-Schaefer @Tetracarbonylnickel