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Radial distribution function errors on setting the value of self_reference #29

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user200000 opened this issue Mar 7, 2024 · 0 comments

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@user200000
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user200000 commented 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:

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

@user200000 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
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