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nomad-lab
parser-gpaw
Commits
10af0b92
Commit
10af0b92
authored
Jun 13, 2016
by
Mikkel Strange
Browse files
change to libxc naming
parent
9175fb03
Changes
1
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Inline
Side-by-side
parser/parser-gpaw/parser.py
View file @
10af0b92
...
...
@@ -7,7 +7,7 @@ from nomadcore.unit_conversion.unit_conversion import convert_unit as cu
from
nomadcore.local_meta_info
import
loadJsonFile
,
InfoKindEl
from
nomadcore.parser_backend
import
JsonParseEventsWriterBackend
from
tar
import
Reader
from
libxc_names
import
get_libxc_name
@
contextmanager
def
open_section
(
p
,
name
):
...
...
@@ -75,7 +75,7 @@ def parse(filename):
c
(
r
.
CartesianForces
,
'bohr/hartree'
))
with
o
(
p
,
'section_method'
):
p
.
addValue
(
'electronic_structure_method'
,
'DFT'
)
p
.
addValue
(
'XC_functional'
,
r
.
XCFunctional
)
p
.
addValue
(
'XC_functional'
,
get_libxc_name
(
r
.
XCFunctional
)
)
p
.
addValue
(
'scf_threshold_energy_change'
,
c
(
r
.
EnergyError
,
'hartree'
))
if
'FermiWidth'
in
r
:
...
...
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