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nomad-lab
parser-charmm
Commits
e15abb8b
Commit
e15abb8b
authored
May 16, 2018
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
Make at least the enertest pass
parent
e1a54afa
Pipeline
#29333
passed with stage
in 10 minutes and 15 seconds
Changes
1
Pipelines
1
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Inline
Side-by-side
parser/parser-charmm/CHARMMParser.py
View file @
e15abb8b
...
...
@@ -250,7 +250,8 @@ class CHARMMParser(SmartParser.ParserBase):
self
.
metaStorage
.
updateBackend
(
backend
.
superBackend
,
startsection
=
[
'section_frame_sequence'
],
autoopenclose
=
False
)
backend
.
addValue
(
"frame_sequence_to_sampling_ref"
,
self
.
secSamplingGIndex
)
if
self
.
secSamplingGIndex
is
not
None
:
backend
.
addValue
(
"frame_sequence_to_sampling_ref"
,
self
.
secSamplingGIndex
)
backend
.
addArrayValues
(
"frame_sequence_local_frames_ref"
,
np
.
asarray
(
self
.
singleConfCalcs
))
backend
.
closeSection
(
"section_frame_sequence"
,
frameSequenceGIndex
)
...
...
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