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AseAtomsAdaptor: Retain tags property when interconverting Atoms and Structure/Molecule #3151

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merged 7 commits into from
Jul 22, 2023
Merged

AseAtomsAdaptor: Retain tags property when interconverting Atoms and Structure/Molecule #3151

merged 7 commits into from
Jul 22, 2023

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Andrew-S-Rosen
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Currently, the .tags property of the ASE Atoms object is lost when interconverting between ASE Atoms and Pymatgen Structure/Molecule. I adopted the solution by @brookwander in ulissigroup/catapalt#2 to ensure the tags do not get lost.

@Andrew-S-Rosen Andrew-S-Rosen changed the title Retain tags property when interconverting Atoms and Structure/Molecule in AseAtomsAdaptor AseAtomsAdaptor: Retain tags property when interconverting Atoms and Structure/Molecule Jul 12, 2023
@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as draft July 12, 2023 22:13
@brookwander
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thanks @arosen93 !

@janosh janosh added enhancement A new feature or improvement to an existing one io Input/output functionality ase Atomic simulation environment labels Jul 13, 2023
@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as ready for review July 21, 2023 23:44
@Andrew-S-Rosen
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@janosh --- why does ruff hate me? :(

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janosh commented Jul 22, 2023

Looks like ruff just had a new release that finds new issues on master. So nothing to do with your changes. Does this still need testing?

@Andrew-S-Rosen
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Ah I see. No, this should be done!

@janosh janosh merged commit 5d6f566 into materialsproject:master Jul 22, 2023
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@Andrew-S-Rosen Andrew-S-Rosen deleted the rase branch July 24, 2023 16:07
@janosh janosh mentioned this pull request Feb 14, 2024
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ase Atomic simulation environment enhancement A new feature or improvement to an existing one io Input/output functionality
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@Andrew-S-Rosen @brookwander @janosh