From f2e4c2f86676a3eec3f639e4222f5afcaf9b4319 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Wed, 16 Sep 2015 11:55:50 +0200 Subject: [PATCH] Added 'type_of_ion' list to ElectronicStructure --- python/converters/vasp/python/elstruct.py | 1 + 1 file changed, 1 insertion(+) diff --git a/python/converters/vasp/python/elstruct.py b/python/converters/vasp/python/elstruct.py index 7a9f3cc0..6ce5e62f 100644 --- a/python/converters/vasp/python/elstruct.py +++ b/python/converters/vasp/python/elstruct.py @@ -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}