use kind_name as element tag in the xyz file#216
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superstar54 wants to merge 3 commits intoaiidateam:mainfrom
Open
use kind_name as element tag in the xyz file#216superstar54 wants to merge 3 commits intoaiidateam:mainfrom
superstar54 wants to merge 3 commits intoaiidateam:mainfrom
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yakutovicha
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May 15, 2024
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Thanks, @superstar54. It looks good. I would only request to modify the _atoms_to_xyz function directly. It is also used inside the trajectory parser, so it makes sense that the change is also present there.
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The
structure.get_ase()method currently outputs an uncontrollable element tag. For instance, if there is a StructureData with a kind having name =Xand element =Pt, the resulting aiida.coord.xyz file labels this asPt1for theXkind, which can be confusing for users.This pull request modifies the behavior to use kind_name as the element tag in the XYZ file, enhancing clarity and user experience.