Re: [cclib-devel] Solution for bug - ID: 2935847

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

Hi Dan,

Thank you for the kind words and for your input regarding a possible
fix to the bug you found.

Adam


On Fri, Jan 22, 2010 at 8:49 AM, Daniel Matusek <drm...@gm...> wrote:
> To whom it may concern,
>
>  I submitted the bug report for the GAMESS US parser failing on a job
> with numerical frequencies (ID: 2935847) and, after further
> investigation, think I have found the source of the error.  Numerical
> Hessian jobs do not print IR intensities by default so the parser
> fails at this point.  I have fixed this by wrapping the lines
> containing the irIntensity array (line 457 in gamessparser.py, rev
> 797) in a conditional similar to the section on Raman intensities.
> However, I don't know that this would be a robust fix so I am not
> submitting a formal patch.  Hopefully this can be dealt with in the
> next release.
>
> I hope that this is helpful.  In case no one has said so, cclib is a
> very useful tool and you should be congratulated on your efforts.
> Regards,
>
> Dan Matusek
>
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