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

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

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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