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I would rather expect that Atoms.get_chemical_indices() returns a copy of the indices and not the pointer, also because changing indices has (for some reason) no effect on the atom species. But before I start changing this I just wanted to make sure that this is not the desired behaviour. @sudarsan-surendralal@pmrv@jan-janssen
The text was updated successfully, but these errors were encountered:
Also agreed. It's sometimes nice to have a pointer, but I would say structure.indices -> pointer; while structure.get_chemical_indices() -> new array as you suggest here.
I find the following lines a bit counterintuitive.
I would rather expect that
Atoms.get_chemical_indices()
returns a copy of the indices and not the pointer, also because changingindices
has (for some reason) no effect on the atom species. But before I start changing this I just wanted to make sure that this is not the desired behaviour. @sudarsan-surendralal @pmrv @jan-janssenThe text was updated successfully, but these errors were encountered: