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hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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add_tags bug #752

Closed acrutt closed 2 years ago

acrutt commented 2 years ago

Fix to remove the possibility of duplicate tags being added by the add_tags powerup. This was an issue with recursive workflows (such as get_ion_insertion_wf() which will apply powerup_by_kwargs() repeatedly) where the list of tags will grow with duplicate tag values.

itsduowang commented 2 years ago

Hello @acrutt, I just reviewed the code and I will merge this PR now. Please let us know for any further problems or concerns. Thanks so much for the contributions. Cheers! :)