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

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

File will go in with https://github.com/cclib/cclib-data/pull/33 and the
fix with https://github.com/cclib/cclib/pull/277.

On Sat, May 14, 2016 at 1:12 AM, Karol Langner <kar...@gm...>
wrote:

> Oh, it won't go through, probably because it's a zip archive. I'll just
> add it to cclib-data straight away.
>
> On Sat, May 14, 2016 at 1:10 AM, Karol Langner <kar...@gm...>
> wrote:
>
>> 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
>>
>>
>