[cclib-devel] Fwd: [cclib-users] gamessparser

[Karol L. <kar...@gm...>]

Will forward Alexis's file in a moment as well.

---------- Forwarded message ----------
From: Alexis Otero Calvi <ao...@is...>
Date: Wed, May 11, 2016 at 7:14 AM
Subject: Re: [cclib-users] gamessparser
To: Karol Langner <kar...@gm...>


Hi Karol
Ok, you can use.

Alexis

------------------------------
*De: *"Karol Langner" <kar...@gm...>
*Para: *"Alexis Otero Calvi" <ao...@is...>
*Enviados: *Miércoles, 11 de Mayo 2016 3:47:30

*Asunto: *Re: [cclib-users] gamessparser

Hi Alexis,

I have a fix ready for this. Are you OK with releasing this logfile to the
Public Domain so that we can use it as a regression test for future
versions?

Best,
Karol


On Mon, May 9, 2016 at 6:20 AM, Alexis Otero Calvi <ao...@is...>
wrote:

> Hi Karol
> output file of Cd complexes.
>
> Alexis
>
>
> ------------------------------
> *De: *"Karol Langner" <kar...@gm...>
> *Para: *"Alexis Otero Calvi" <ao...@is...>
> *CC: *ccl...@li...
> *Enviados: *Viernes, 6 de Mayo 2016 15:36:13
> *Asunto: *Re: [cclib-users] gamessparser
>
>
> Hi Alexis,
>
> Could you provide us with an example output file that causes this error?
>
> Karol
>
> On Fri, May 6, 2016 at 9:55 AM, Alexis Otero Calvi <ao...@is...>
> wrote:
>
>> Hi all
>>
>> I tried to use cclib to extract information of Gamess log files, but have
>> met with the following
>>
>> Traceback (most recent call last):
>>   File "/usr/local/bin/ccget", line 180, in <module>
>>     ccget()
>>   File "/usr/local/bin/ccget", line 153, in ccget
>>     data = ccread(filename, **kwargs)
>>   File "/usr/local/lib/python2.7/dist-packages/cclib/parser/ccio.py",
>> line 107, in ccread
>>     return log.parse()
>>   File
>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
>> line 309, in parse
>>     self.extract(inputfile, line)
>>   File
>> "/usr/local/lib/python2.7/dist-packages/cclib/parser/gamessparser.py", line
>> 968, in extract
>>     self.mocoeffs[0][base+j, i] = float(coeffs[j * 11:(j + 1) * 11])
>> ValueError: could not convert string to float: B
>>
>> How I can solve it?
>>
>> cclib version 1.4
>>
>>
>> Instituto Superior Minero Metalúrgico de Moa Dr. Antonio Núñez Jiménez
>> 40 años al servicio de la docencia, la investigación y la innovación
>> tecnológica
>>
>>
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>
>
>
> Instituto Superior Minero Metalúrgico de Moa Dr. Antonio Núñez Jiménez.
> 40 años al servicio de la docencia, la investigación y la innovación
> tecnológica.
> ------------------------------
> www.ismm.edu.cu
>



Instituto Superior Minero Metalúrgico de Moa Dr. Antonio Núñez Jiménez. 40
años al servicio de la docencia, la investigación y la innovación
tecnológica.
------------------------------
www.ismm.edu.cu