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Added 'type_of_ion' list to ElectronicStructure

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Oleg E. Peil 2015-09-16 11:55:50 +02:00 committed by Michel Ferrero
parent 68fbc15891
commit f2e4c2f866
1 changed files with 1 additions and 0 deletions
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python/converters/vasp/python/elstruct.py
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@ -26,6 +26,7 @@ class ElectronicStructure:
def __init__(self, vasp_data):
self.natom = vasp_data.poscar.nq
self.type_of_ion = vasp_data.poscar.type_of_ion
self.nktot = vasp_data.kpoints.nktot
self.kmesh = {'nktot': self.nktot}