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nomad-lab
parser-molcas
Commits
970f0f8e
Commit
970f0f8e
authored
Feb 03, 2017
by
Ask Hjorth Larsen
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pass correct variable for electronic_structure_method
parent
b087b0e3
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parser/parser-molcas/main.py
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parser/parser-molcas/main.py
View file @
970f0f8e
...
...
@@ -207,7 +207,7 @@ class MolcasContext(object):
else
:
raise
ValueError
(
'method: %s'
%
method
)
backend
.
addValue
(
'electronic_structure_method'
,
method
)
backend
.
addValue
(
'electronic_structure_method'
,
esm
)
for
xcfunc
in
xc
:
g
=
backend
.
openSection
(
'section_XC_functionals'
)
backend
.
addValue
(
'XC_functional_name'
,
xcfunc
)
...
...
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