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Markus Scheidgen
parser-exciting
Commits
da801717
Commit
da801717
authored
Jan 02, 2017
by
Pardini, Lorenzo (lopa)
Browse files
fixed bug with refs from single config calc to system and method
parent
a6d3a721
Changes
1
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Inline
Side-by-side
parser/parser-exciting/parser_exciting.py
View file @
da801717
...
...
@@ -6,6 +6,7 @@ from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from
nomadcore.caching_backend
import
CachingLevel
from
nomadcore.unit_conversion
import
unit_conversion
import
os
,
sys
,
json
,
exciting_parser_dos
,
exciting_parser_bandstructure
,
exciting_parser_input
#import demjson
class
ExcitingParserContext
(
object
):
...
...
@@ -161,8 +162,10 @@ class ExcitingParserContext(object):
backend
.
addArrayValues
(
"x_exciting_values_fermi_surface"
,
np
.
asarray
(
values
))
# print("valori=", values)
backend
.
closeSection
(
"x_exciting_section_fermi_surface"
,
fermiGIndex
)
backend
.
addValue
(
'single_configuration_to_calculation_method_ref'
,
self
.
secMethodIndex
)
backend
.
addValue
(
'single_configuration_calculation_to_system_ref'
,
self
.
secSystemIndex
)
# backend.addValue('single_configuration_to_calculation_method_ref', self.secMethodIndex)
# backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
# print("refeProb=",self.secSystemIndex)
# print("refe2=",self.secMethodIndex)
#######################TOTAL FORCES####################
##### f_st = []
...
...
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