Re: [cclib-devel] parser-refactoring

[Adam T. <a-t...@st...>]

Hi Karol,

That fixed it.

However, using PyMOlyze this morning exposed another bug. ADF parsers  
should have frags and fragnames attributes because ADF sometimes  
alters the atom order so that there isn't a direct mapping between  
fonames (ie. C1_3s) and atomcoords. Look in the svn log and ADF test  
files for more details.

Adam

On Feb 6, 2007, at 6:24 AM, Karol Langner wrote:

> That would affect any logfile - I cut out the definition of nstep  
> without
> checking if it is used (and forgot the tests don't check progress).  
> Revision
> 510 is fixed for this.
>
> Thanks for the testing,
> Karol
>
> On Monday 05 of February 2007 19:07, Adam Tenderholt wrote:
>> Minor problem with Rev. 509 and ADF files:
>>>>> from cclib.parser import ccopen
>>>>> from cclib.progress import TextProgress
>>>>> progress = TextProgress()
>>>>> import logging
>>>>> parser = ccopen("dvb_sp.adfout", progress, logging.ERROR)
>>>>> parser.parse()
>>
>> [=========-]  97%    Unsupported informationTraceback (most recent
>> call last):
>>    File "<stdin>", line 1, in ?
>>    File "/Library/Frameworks/Python.framework/Versions/2.4/lib/
>> python2.4/site-packages/cclib/parser/logfileparser.py", line 223, in
>> parse
>>      self.progress.update(nstep, "Done")
>> NameError: global name 'nstep' is not defined
>>
>> I haven't checked if it affects other calculation files yet. Just
>> noticed it when I was using PyMOlyze this morning on an ADF  
>> file... ;o)
>>
>> Adam
>
> -- 
> written by Karol Langner
> Tue Feb  6 15:22:22 CET 2007
>
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