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Dataset filter for elements #332

Merged
merged 25 commits into from
Jan 23, 2025
Merged

Dataset filter for elements #332

merged 25 commits into from
Jan 23, 2025

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MarshallYan
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@MarshallYan MarshallYan commented Jan 13, 2025

Pull Request Summary

Filter systems with or without certain elements(#329). Note that this is designed to be geneeral and should work for all datasets. Right now, it will be first applied to tmqm dataset for experiments to learn certain metals.

Key changes

We add a function in dataset module which filters each system in a given dataset through an element filter. This function returns a boolean indicating whether to include or exclude the system in the sub-dataset.

Associated Issue(s)

Pull Request Checklist

  • Issue(s) raised/addressed and linked
  • Includes appropriate unit test(s)
  • Appropriate docstring(s) added/updated
  • Appropriate .rst doc file(s) added/updated
  • PR is ready for review

@MarshallYan MarshallYan changed the title Dataset filter Dataset filter for elements Jan 13, 2025
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codecov-commenter commented Jan 17, 2025

Codecov Report

Attention: Patch coverage is 95.12195% with 2 lines in your changes missing coverage. Please review.

Project coverage is 79.06%. Comparing base (54962ca) to head (3fc5271).
Report is 26 commits behind head on main.

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@chrisiacovella chrisiacovella left a comment

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There is a bug in the logic that needs to be revised (and tests expanded because they didn't catch the bug).

@chrisiacovella chrisiacovella merged commit f013190 into main Jan 23, 2025
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@chrisiacovella chrisiacovella deleted the dataset_filter branch January 23, 2025 00:40
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3 participants