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nomad-lab
parser-gpaw
Commits
b0638bd7
Commit
b0638bd7
authored
Sep 28, 2016
by
Mikkel Strange
Browse files
python3 and some polishing
parent
49f29713
Changes
1
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Inline
Side-by-side
parser/parser-gpaw/parser2.py
View file @
b0638bd7
...
...
@@ -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'
):
...
...
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