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Dataset filter for elements #332
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chrisiacovella
requested changes
Jan 21, 2025
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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).
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chrisiacovella
approved these changes
Jan 22, 2025
…hreading launch takes too much time.
…hreading launch takes too much time.
…always passes locally.
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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