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From: Adam T. <ate...@gm...> - 2012-03-25 18:09:25
|
Hi Pavel,
I have fixed this bug in the svn trunk version of cclib. Please let me know if you'd prefer me to send you the updated source code.
Take care,
Adam
On Mar 22, 2012, at 9:04 AM, Pavel Solntsev wrote:
> Yes. You can place this log file in the public domain
>
> PS.
>
>
>
> On 03/22/2012 05:44 AM, Noel O'Boyle wrote:
>> Hello Pavel,
>>
>> We have a policy of only fixing bugs for public domain log files. Are
>> you happy to place this log file in the public domain?
>>
>> - Noel
>>
>> On 22 March 2012 05:12, Pavel Solntsev <pav...@gm...> wrote:
>>> Hi i have a file from Firefly ( pcgamess)i can't parse with cclib. I use
>>> version form svn and QMforge program. In console i got
>>> [GAMESS <path to my file>/triazole_tddft_c1_b3lyp_631Gdp_sp.out WARNING]
>>> MO section found but could not be parsed!
>>> Traceback (most recent call last):
>>> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
>>> 250, in fileOpen
>>> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
>>> 150, in open
>>> File
>>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
>>> line 221, in parse
>>> File
>>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/gamessparser.py",
>>> line 720, in extract
>>> self.logger.warning('MO section found but could not be parsed!')
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1144, in warning
>>> self._log(WARNING, msg, args, **kwargs)
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1250, in _log
>>> self.handle(record)
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1260, in handle
>>> self.callHandlers(record)
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1300, in callHandlers
>>> hdlr.handle(record)
>>> TypeError: QWidget.handle(): too many arguments
>>>
>>> If i run this file with gamess us it goes withput problems. The problem
>>> file for Firefly is attached.
>>>
>>> Thank you.
>>>
>>> Pavlo.
>>>
>>>
>>>
>>> --
>>> Pavlo V. Solntsev
>>> pavlo.solntsev at gmail.com
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> This SF email is sponsosred by:
>>> Try Windows Azure free for 90 days Click Here
>>> http://p.sf.net/sfu/sfd2d-msazure
>>> _______________________________________________
>>> cclib-devel mailing list
>>> ccl...@li...
>>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>>
>
>
> --
> Pavlo V. Solntsev
> pavlo.solntsev at gmail.com
>
>
> ------------------------------------------------------------------------------
> This SF email is sponsosred by:
> Try Windows Azure free for 90 days Click Here
> http://p.sf.net/sfu/sfd2d-msazure
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
|
|
From: Adam T. <ate...@gm...> - 2012-03-22 17:15:30
|
Hi Pavel,
Thanks for bringing this problematic file to our attention. I believe
you've uncovered two bugs, one in cclib and one in QMForge. It looks
like the cclib bug has to do with handling the MO section of your
logfile, and hopefully is a relatively straight-forward fix. The bug
in QMForge is harder to address without knowing more about your
system, although I suspect it's a Qt API problem.
1) What version of QMForge are you using (2.1 or SVN)? From source?
2) What version of Qt4 and PyQt4 do you have installed?
3) Does QMForge crash, or does it not open the window showing
warnings/errors/info? (The first is a critical bug, the latter is
missing functionality).
Adam
On Thu, Mar 22, 2012 at 9:04 AM, Pavel Solntsev
<pav...@gm...> wrote:
> Yes. You can place this log file in the public domain
>
> PS.
>
>
>
> On 03/22/2012 05:44 AM, Noel O'Boyle wrote:
>> Hello Pavel,
>>
>> We have a policy of only fixing bugs for public domain log files. Are
>> you happy to place this log file in the public domain?
>>
>> - Noel
>>
>> On 22 March 2012 05:12, Pavel Solntsev <pav...@gm...> wrote:
>>> Hi i have a file from Firefly ( pcgamess)i can't parse with cclib. I use
>>> version form svn and QMforge program. In console i got
>>> [GAMESS <path to my file>/triazole_tddft_c1_b3lyp_631Gdp_sp.out WARNING]
>>> MO section found but could not be parsed!
>>> Traceback (most recent call last):
>>> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
>>> 250, in fileOpen
>>> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
>>> 150, in open
>>> File
>>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
>>> line 221, in parse
>>> File
>>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/gamessparser.py",
>>> line 720, in extract
>>> self.logger.warning('MO section found but could not be parsed!')
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1144, in warning
>>> self._log(WARNING, msg, args, **kwargs)
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1250, in _log
>>> self.handle(record)
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1260, in handle
>>> self.callHandlers(record)
>>> File "/usr/lib/python2.7/logging/__init__.py", line 1300, in callHandlers
>>> hdlr.handle(record)
>>> TypeError: QWidget.handle(): too many arguments
>>>
>>> If i run this file with gamess us it goes withput problems. The problem
>>> file for Firefly is attached.
>>>
>>> Thank you.
>>>
>>> Pavlo.
>>>
>>>
>>>
>>> --
>>> Pavlo V. Solntsev
>>> pavlo.solntsev at gmail.com
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> This SF email is sponsosred by:
>>> Try Windows Azure free for 90 days Click Here
>>> http://p.sf.net/sfu/sfd2d-msazure
>>> _______________________________________________
>>> cclib-devel mailing list
>>> ccl...@li...
>>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>>
>
>
> --
> Pavlo V. Solntsev
> pavlo.solntsev at gmail.com
>
>
> ------------------------------------------------------------------------------
> This SF email is sponsosred by:
> Try Windows Azure free for 90 days Click Here
> http://p.sf.net/sfu/sfd2d-msazure
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
|
|
From: Pavel S. <pav...@gm...> - 2012-03-22 16:04:52
|
Yes. You can place this log file in the public domain
PS.
On 03/22/2012 05:44 AM, Noel O'Boyle wrote:
> Hello Pavel,
>
> We have a policy of only fixing bugs for public domain log files. Are
> you happy to place this log file in the public domain?
>
> - Noel
>
> On 22 March 2012 05:12, Pavel Solntsev <pav...@gm...> wrote:
>> Hi i have a file from Firefly ( pcgamess)i can't parse with cclib. I use
>> version form svn and QMforge program. In console i got
>> [GAMESS <path to my file>/triazole_tddft_c1_b3lyp_631Gdp_sp.out WARNING]
>> MO section found but could not be parsed!
>> Traceback (most recent call last):
>> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
>> 250, in fileOpen
>> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
>> 150, in open
>> File
>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
>> line 221, in parse
>> File
>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/gamessparser.py",
>> line 720, in extract
>> self.logger.warning('MO section found but could not be parsed!')
>> File "/usr/lib/python2.7/logging/__init__.py", line 1144, in warning
>> self._log(WARNING, msg, args, **kwargs)
>> File "/usr/lib/python2.7/logging/__init__.py", line 1250, in _log
>> self.handle(record)
>> File "/usr/lib/python2.7/logging/__init__.py", line 1260, in handle
>> self.callHandlers(record)
>> File "/usr/lib/python2.7/logging/__init__.py", line 1300, in callHandlers
>> hdlr.handle(record)
>> TypeError: QWidget.handle(): too many arguments
>>
>> If i run this file with gamess us it goes withput problems. The problem
>> file for Firefly is attached.
>>
>> Thank you.
>>
>> Pavlo.
>>
>>
>>
>> --
>> Pavlo V. Solntsev
>> pavlo.solntsev at gmail.com
>>
>>
>> ------------------------------------------------------------------------------
>> This SF email is sponsosred by:
>> Try Windows Azure free for 90 days Click Here
>> http://p.sf.net/sfu/sfd2d-msazure
>> _______________________________________________
>> cclib-devel mailing list
>> ccl...@li...
>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>
--
Pavlo V. Solntsev
pavlo.solntsev at gmail.com
|
|
From: Noel O'B. <bao...@gm...> - 2012-03-22 10:44:37
|
Hello Pavel,
We have a policy of only fixing bugs for public domain log files. Are
you happy to place this log file in the public domain?
- Noel
On 22 March 2012 05:12, Pavel Solntsev <pav...@gm...> wrote:
> Hi i have a file from Firefly ( pcgamess)i can't parse with cclib. I use
> version form svn and QMforge program. In console i got
> [GAMESS <path to my file>/triazole_tddft_c1_b3lyp_631Gdp_sp.out WARNING]
> MO section found but could not be parsed!
> Traceback (most recent call last):
> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
> 250, in fileOpen
> File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
> 150, in open
> File
> "/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
> line 221, in parse
> File
> "/usr/local/lib/python2.7/dist-packages/cclib/parser/gamessparser.py",
> line 720, in extract
> self.logger.warning('MO section found but could not be parsed!')
> File "/usr/lib/python2.7/logging/__init__.py", line 1144, in warning
> self._log(WARNING, msg, args, **kwargs)
> File "/usr/lib/python2.7/logging/__init__.py", line 1250, in _log
> self.handle(record)
> File "/usr/lib/python2.7/logging/__init__.py", line 1260, in handle
> self.callHandlers(record)
> File "/usr/lib/python2.7/logging/__init__.py", line 1300, in callHandlers
> hdlr.handle(record)
> TypeError: QWidget.handle(): too many arguments
>
> If i run this file with gamess us it goes withput problems. The problem
> file for Firefly is attached.
>
> Thank you.
>
> Pavlo.
>
>
>
> --
> Pavlo V. Solntsev
> pavlo.solntsev at gmail.com
>
>
> ------------------------------------------------------------------------------
> This SF email is sponsosred by:
> Try Windows Azure free for 90 days Click Here
> http://p.sf.net/sfu/sfd2d-msazure
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
|
|
From: Pavel S. <pav...@gm...> - 2012-03-22 05:13:05
|
Hi i have a file from Firefly ( pcgamess)i can't parse with cclib. I use
version form svn and QMforge program. In console i got
[GAMESS <path to my file>/triazole_tddft_c1_b3lyp_631Gdp_sp.out WARNING]
MO section found but could not be parsed!
Traceback (most recent call last):
File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
250, in fileOpen
File "/usr/local/lib/python2.7/dist-packages/qmforge/qmforge.py", line
150, in open
File
"/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
line 221, in parse
File
"/usr/local/lib/python2.7/dist-packages/cclib/parser/gamessparser.py",
line 720, in extract
self.logger.warning('MO section found but could not be parsed!')
File "/usr/lib/python2.7/logging/__init__.py", line 1144, in warning
self._log(WARNING, msg, args, **kwargs)
File "/usr/lib/python2.7/logging/__init__.py", line 1250, in _log
self.handle(record)
File "/usr/lib/python2.7/logging/__init__.py", line 1260, in handle
self.callHandlers(record)
File "/usr/lib/python2.7/logging/__init__.py", line 1300, in callHandlers
hdlr.handle(record)
TypeError: QWidget.handle(): too many arguments
If i run this file with gamess us it goes withput problems. The problem
file for Firefly is attached.
Thank you.
Pavlo.
--
Pavlo V. Solntsev
pavlo.solntsev at gmail.com
|
|
From: Karol M. L. <kar...@gm...> - 2012-03-06 19:56:58
|
Sounds good to me. - Karol On Feb 26 2012, Noel O'Boyle wrote: > Great idea. I've always found it a pain also. > > Maybe put the code as a function in logfileparser.py. And then just > call it with logfileparser.runmain(*argv). This will allow us to > easily add functionality in future if necessary. > > - Noel > > On 25 February 2012 22:51, Adam Tenderholt <ate...@gm...> wrote: > > Hi all, > > > > When testing recent changes to a parser, I've always wanted a way to just call 'python parser.py filename' to see if it works without resorting to another python script and/or installing and running ccget. I figured this could be handled in the main function, which I've modified for the gamessparser: > > > > -- > > if __name__ == "__main__": > > import doctest, gamessparser, sys > > if len(sys.argv) == 1: > > doctest.testmod(gamessparser, verbose=False) > > > > if len(sys.argv) >= 2: > > parser = gamessparser.GAMESS(sys.argv[1]) > > data = parser.parse() > > > > if len(sys.argv) > 2: > > for i in range(len(sys.argv[2:])): > > if hasattr(data, sys.argv[2 + i]): > > print getattr(data, sys.argv[2 + i]) > > -- > > > > Does this seem reasonable? Should it be added to the other parsers? > > > > Adam > > > > > > > > ------------------------------------------------------------------------------ > > Virtualization & Cloud Management Using Capacity Planning > > Cloud computing makes use of virtualization - but cloud computing > > also focuses on allowing computing to be delivered as a service. > > http://www.accelacomm.com/jaw/sfnl/114/51521223/ > > _______________________________________________ > > cclib-devel mailing list > > ccl...@li... > > https://lists.sourceforge.net/lists/listinfo/cclib-devel > > ------------------------------------------------------------------------------ > Virtualization & Cloud Management Using Capacity Planning > Cloud computing makes use of virtualization - but cloud computing > also focuses on allowing computing to be delivered as a service. > http://www.accelacomm.com/jaw/sfnl/114/51521223/ > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel -- written by Karol Langner Tue Mar 6 20:56:16 CET 2012 |