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Hi Ben,
Sorry the weird start off. The vasppy rdf indexing gives the any()/all() if you use numpy arrays. Strictly this isn't a bug but it causes slight issues with usability. Might be worth having an:
if type(indices_j)==np.array:
indicies_j=indicies_j.tolist()
and an equivalent for i.
You will however get an error on that if you don't move lines 60 and 61 ahead of 59.
Sorry if this is a little random but it will cause bother for inexperienced PhD students and it feels like an easy fix.
Sam
The text was updated successfully, but these errors were encountered:
user200000
changed the title
Radial distribution function errors on setting the value of self_reference:2
Radial distribution function errors on setting the value of self_reference
Mar 7, 2024
Hi Ben,
Sorry the weird start off. The vasppy rdf indexing gives the
any()/all()
if you use numpy arrays. Strictly this isn't a bug but it causes slight issues with usability. Might be worth having an:and an equivalent for i.
You will however get an error on that if you don't move lines 60 and 61 ahead of 59.
Sorry if this is a little random but it will cause bother for inexperienced PhD students and it feels like an easy fix.
Sam
The text was updated successfully, but these errors were encountered: