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

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

Hi Scott,

I thought you already knew, but our policy is "No file no fix".
Unfortunately Adam has already provided you with a workaround but this
won't benefit the other cclib users. I hope you'll reconsider.

Regards,
- Noel

On 9 April 2013 04:28, Scott McKechnie <js...@ca...> wrote:
> 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
>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Minimize network downtime and maximize team effectiveness.
>>> Reduce network management and security costs.Learn how to hire
>>> the most talented Cisco Certified professionals. Visit the
>>> Employer Resources Portal
>>> http://www.cisco.com/web/learning/employer_resources/index.html
>>> _______________________________________________
>>> cclib-users mailing list
>>> ccl...@li...
>>> https://lists.sourceforge.net/lists/listinfo/cclib-users
>>>
>>
>
>
> ------------------------------------------------------------------------------
> Precog is a next-generation analytics platform capable of advanced
> analytics on semi-structured data. The platform includes APIs for building
> apps and a phenomenal toolset for data science. Developers can use
> our toolset for easy data analysis & visualization. Get a free account!
> http://www2.precog.com/precogplatform/slashdotnewsletter
> _______________________________________________
> cclib-users mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-users
>