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nomad-lab
parser-exciting
Commits
1d2046cd
Commit
1d2046cd
authored
Jan 23, 2018
by
Pardini, Lorenzo (lopa)
Browse files
fixed bug with energy_thresh
parent
367dc96a
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-exciting/parser_exciting.py
View file @
1d2046cd
...
...
@@ -33,6 +33,7 @@ class ExcitingParserContext(object):
self
.
unit_cell_vol
=
0
self
.
xcName
=
None
self
.
gmaxvr
=
0
self
.
energy_thresh
=
[]
def
onOpen_section_system
(
self
,
backend
,
gIndex
,
section
):
self
.
secSystemIndex
=
gIndex
...
...
@@ -297,11 +298,10 @@ class ExcitingParserContext(object):
def
onClose_section_method
(
self
,
backend
,
gIndex
,
section
):
energy_thresh
=
section
[
"x_exciting_scf_threshold_energy_change"
][
0
]
# print("energy_thresh=", energy_thresh)
backend
.
addValue
(
'scf_threshold_energy_change'
,
energy_thresh
)
if
gIndex
==
self
.
secMethodIndex
:
backend
.
addValue
(
'electronic_structure_method'
,
"DFT"
)
energy_thresh
=
section
[
"x_exciting_scf_threshold_energy_change"
][
0
]
backend
.
addValue
(
'scf_threshold_energy_change'
,
energy_thresh
)
mainFileDescription
=
\
SM
(
name
=
"root matcher"
,
...
...
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