Re: [cclib-devel] Problem with Firefly(PCGAMESS)

[Adam T. <ate...@gm...>]

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
>>>
>>>
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>
>
> --
> Pavlo V. Solntsev
> pavlo.solntsev at gmail.com
>
>
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