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nomad-lab
parser-band
Compare Revisions
cd354f066cb8b85904a2725bb93abf7c443b3fdf...d30ef0bd9275206380866c89946a0c129e7d8df9
Commits (1)
nomad-FAIR#282
. basis-set rename
· d30ef0bd
temok-mx
authored
Feb 19, 2020
d30ef0bd
Hide whitespace changes
Inline
Side-by-side
bandparser/parser_band-singlepoint.py
View file @
d30ef0bd
...
...
@@ -209,7 +209,7 @@ class MainParser(MainHierarchicalParser):
def
onClose_section_run
(
self
,
backend
,
*
args
,
**
kwargs
):
backend
.
addValue
(
'program_name'
,
'BAND'
)
backend
.
addValue
(
'program_basis_set_type'
,
'
slater
'
)
backend
.
addValue
(
'program_basis_set_type'
,
'
numeric AOs
'
)
if
__name__
==
"__main__"
:
parser
=
BANDParser
(
backend
=
LocalBackend
)
...
...
bandparser/parser_band.py
View file @
d30ef0bd
...
...
@@ -246,7 +246,7 @@ class MainParser(MainHierarchicalParser):
def
onClose_section_run
(
self
,
backend
,
*
args
,
**
kwargs
):
backend
.
addValue
(
'program_name'
,
'BAND'
)
backend
.
addValue
(
'program_basis_set_type'
,
'
Slater
'
)
backend
.
addValue
(
'program_basis_set_type'
,
'
numeric AOs
'
)
def
onClose_section_single_configuration_calculation
(
self
,
backend
,
*
args
,
**
kwargs
):
backend
.
addValue
(
'single_configuration_calculation_to_system_ref'
,
self
.
system_index
)
...
...
@@ -258,4 +258,4 @@ if __name__ == "__main__":
parser
=
BANDParser
(
backend
=
LocalBackend
)
parser
.
parse
(
sys
.
argv
[
1
])
parser
.
parser_context
.
super_backend
.
write_json
(
sys
.
stdout
)
# print(parser.parser_context.super_backend)
\ No newline at end of file
# print(parser.parser_context.super_backend)