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jkitchin / vasp

New ASE compliant Python interface to VASP
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resetting lorbit for ispin=1? #22

Closed prtkm closed 8 years ago

prtkm commented 8 years ago

On this line, https://github.com/jkitchin/vasp/blob/master/vasp/setters.py#L76 you seem to reset lorbit to None if ispin=1. Is there any particular reason why you do this?

Say I want to do a non-spin polarized calculation, and have lorbit=10, to get the atom projected dos, this gets reset to None. It also raises an assertion error in validate later.

jkitchin commented 8 years ago

hm. If that is legitimate, we should probably change the setter and validator. At some point I must have thought what you suggested was not legit.

prtkm commented 8 years ago

Ok great. I'll submit a PR soon.