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parser-charmm
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nomad-lab
parser-charmm
Commits
e54c4664
Commit
e54c4664
authored
Mar 31, 2018
by
Berk Onat
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Fixed meta info output for input/output files.
parent
2616f459
Pipeline
#26692
failed with stage
in 8 minutes and 49 seconds
Changes
1
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1
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1 changed file
with
9 additions
and
9 deletions
+9
-9
parser/parser-charmm/CHARMMParser.py
parser/parser-charmm/CHARMMParser.py
+9
-9
No files found.
parser/parser-charmm/CHARMMParser.py
View file @
e54c4664
...
...
@@ -727,15 +727,15 @@ class CHARMMParser(SmartParser.ParserBase):
atLeastOneFileExist
=
True
trajDone
=
True
if
atLeastOneFileExist
:
updateDict
=
{
'startSection'
:
[[
PARSERTAG
+
'_section_input_output_files'
]],
'dictionary'
:
self
.
fileDict
}
self
.
metaStorage
.
update
(
updateDict
)
self
.
metaStorage
.
updateBackend
(
backend
.
superBackend
,
startsection
=
[
PARSERTAG
+
'_section_input_output_files'
],
autoopenclose
=
False
)
#
if atLeastOneFileExist:
#
updateDict = {
#
'startSection' : [[PARSERTAG+'_section_input_output_files']],
#
'dictionary' : self.fileDict
#
}
#
self.metaStorage.update(updateDict)
#
self.metaStorage.updateBackend(backend.superBackend,
#
startsection=[PARSERTAG+'_section_input_output_files'],
#
autoopenclose=False)
if
self
.
newTopo
:
if
topoDone
and
atLeastOneFileExist
:
self
.
MDData
.
initializeTopologyFileHandlers
(
self
)
...
...
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