Skip to content
Snippets Groups Projects
Commit b0638bd7 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

python3 and some polishing

parent 49f29713
Branches
Tags 1.1.0
No related merge requests found
......@@ -5,6 +5,7 @@ import numpy as np
from ase import units
from ase.data import chemical_symbols
from ase.io.aff import affopen
from ase.utils import basestring
#from ase.io.trajectory import read_atoms
from ase.data import atomic_masses
from ase.units import Rydberg
......@@ -154,7 +155,7 @@ def parse(filename):
p.addArrayValues('eigenvalues_occupation',
r.wave_functions.occupations)
#p.addArrayValues('eigenvalues_kpoints', r.IBZKPoints)
if hasattr(r.wave_functions, 'band_paths'): # could change in GPAW
if 'band_paths' in r.wave_functions: # could change
with o(p, 'section_k_band'):
for band_path in r.wave_functions.band_paths:
with o(p, 'section_k_band_segment'):
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment