aiida-cp2k
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use kind_name as element tag in the xyz file
The structure.get_ase()
method currently outputs an uncontrollable element tag. For instance, if there is a StructureData with a kind having name = X
and element = Pt
, the resulting aiida.coord.xyz file labels this as Pt1
for the X
kind, 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.