cclib-devel

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

[Daniel M. <drm...@gm...>]

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

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
>
> ------------------------------------------------------------------------------
> Throughout its 18-year history, RSA Conference consistently attracts the
> world's best and brightest in the field, creating opportunities for Conference
> attendees to learn about information security's most important issues through
> interactions with peers, luminaries and emerging and established companies.
> http://p.sf.net/sfu/rsaconf-dev2dev
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>

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

[Noel O'B. <bao...@gm...>]

Hi Dan,

Thanks for the bug report and fix. We need just one more thing - a
public domain log file that exhibits the problem. Are you happy to
place the file test2.log in the public domain?

Regards,
   Noel

2010/1/22 Daniel Matusek <drm...@gm...>:
> 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
>
> ------------------------------------------------------------------------------
> Throughout its 18-year history, RSA Conference consistently attracts the
> world's best and brightest in the field, creating opportunities for Conference
> attendees to learn about information security's most important issues through
> interactions with peers, luminaries and emerging and established companies.
> http://p.sf.net/sfu/rsaconf-dev2dev
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>

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

[Noel O'B. <bao...@gm...>]

Fixed in r880. Thanks again.

- Noel

2010/1/23 Noel O'Boyle <bao...@gm...>:
> Hi Dan,
>
> Thanks for the bug report and fix. We need just one more thing - a
> public domain log file that exhibits the problem. Are you happy to
> place the file test2.log in the public domain?
>
> Regards,
>   Noel
>
> 2010/1/22 Daniel Matusek <drm...@gm...>:
>> 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
>>
>> ------------------------------------------------------------------------------
>> Throughout its 18-year history, RSA Conference consistently attracts the
>> world's best and brightest in the field, creating opportunities for Conference
>> attendees to learn about information security's most important issues through
>> interactions with peers, luminaries and emerging and established companies.
>> http://p.sf.net/sfu/rsaconf-dev2dev
>> _______________________________________________
>> cclib-devel mailing list
>> ccl...@li...
>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>
>

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

[Noel O'B. <bao...@gm...>]

---------- Forwarded message ----------
From: Dan Matusek <drm...@gm...>
Date: 23 January 2010 16:38
Subject: Re: [cclib-devel] Solution for bug - ID: 2935847
To: Noel O'Boyle <bao...@gm...>


Hi Noel,

 I am indeed happy to place test2.log in the public domain.  I
somehow doubt its results are a great revelation...

Regards,

Dan

On 23 January 2010 07:18, Noel O'Boyle <bao...@gm...> wrote:
> Hi Dan,
>
> Thanks for the bug report and fix. We need just one more thing - a
> public domain log file that exhibits the problem. Are you happy to
> place the file test2.log in the public domain?
>
> Regards,
>   Noel
>
> 2010/1/22 Daniel Matusek <drm...@gm...>:
>> 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
>>
>> ------------------------------------------------------------------------------
>> Throughout its 18-year history, RSA Conference consistently attracts the
>> world's best and brightest in the field, creating opportunities for Conference
>> attendees to learn about information security's most important issues through
>> interactions with peers, luminaries and emerging and established companies.
>> http://p.sf.net/sfu/rsaconf-dev2dev
>> _______________________________________________
>> cclib-devel mailing list
>> ccl...@li...
>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>
>