Re: [cclib-users] Parsing error with DFT single point calculation output files when Guess=Indo is used

[Scott M. <js...@ca...>]

Thanks Adam, I used sed to replace the 'It=' with '###It=' and now all the
files work (hundreds of files). In around one hundred of the files I was
looking at, the expression 'Projected INDO guess.' occurs instead of 'It='
and cclib handles these fine.

I'm not sure about the publication of Gaussian output files, I'll send you
a follow up e-mail about this.

Scott



On 8 April 2013 22:55, Adam Tenderholt <ate...@gm...> wrote:

> Hi Scott,
>
> It looks like cclib thinks your file is for an AM1 calculation due to the
> INDO guess, and then gets stuck in that section of the parser code. For the
> time being, a simple fix is to look for the line beginning with "It=", and
> change it slightly (for instance, I added ### at the beginning).
>
> Thanks for alerting us to this issue. Are you willing to place the
> guessIndo.out file in the Public Domain so that we can include it in our
> regression tests?
>
> Adam
>
>
>
> On Mon, Apr 8, 2013 at 6:50 AM, Scott McKechnie <js...@ca...> wrote:
>
>> Hi all,
>>
>> The parsing works fine for the single point calculation (DFT) with
>> default settings but fails when Guess=Indo is used (this happens for a
>> number of different runs where the only difference between the files is the
>> change in the Guess). Any idea why this is? I've attached the two files.
>>
>> The error message is:
>>
>> Traceback (most recent call last):
>>   File "Parse_g09_out_14.py", line 223, in <module>
>>     data = open_file.parse()
>>   File
>> "/usr/local/lib/python2.7/site-packages/cclib/parser/logfileparser.py",
>> line 221, in parse
>>     self.extract(inputfile, line)
>>   File
>> "/usr/local/lib/python2.7/site-packages/cclib/parser/gaussianparser.py",
>> line 274, in extract
>>     line = inputfile.next()
>> StopIteration
>>
>> Thanks,
>>
>> Scott
>>
>>
>>
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>