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
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