Re: [cclib-users] About gamessparser in cclib

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

Hi Alexis,

Thanks for the files. Are you placing these in the Public Domain? Please
let us know explicitly, in which case we can use it as a regression test.

Changing the typo fixes the problem for me:
~$ ccget mocoeffs h2o.log
Attempting to read h2o.log
mocoeffs:
[array([[-0.994216, -0.025847,  0.      ,  0.      , -0.004164,  0.005584,
         0.005584],
       [-0.233765,  0.844446,  0.      ,  0.      ,  0.122842,  0.155595,
         0.155595],
(...)
which are the values from the MOLECULAR ORBITALS block. I'm not sure why
you were getting zeros.

Anyway, I should be able to get a fix into github within a few days.

Best,
Karol


On Tue, Sep 1, 2015 at 11:00 AM, Otero Calvi <ao...@is...> wrote:

> Karol
> Any file of gamess or firefly whenever you try to extract information
> concerning the molecular orbitals section shows the related to eigenvector
> section.
> I send 3 files, h2o.log (firefly result), Orbitales.py (code to extract
> molecular orbital information) and orbitales.out (information obtained with
> Orbitales.py that correspond with the values of eigenvector and not with
> the molecular orbital of the optimized structure)
>
> Thanks
>    Alexis
>
>
> ------------------------------
> *De: *"Karol Langner" <kar...@gm...>
> *Para: *"Otero Calvi" <ao...@is...>
> *CC: *"Adam Tenderholt" <ate...@gm...>,
> ccl...@li...
> *Enviados: *Martes, 1 de Septiembre 2015 11:55:17
> *Asunto: *Re: [cclib-users] About gamessparser in cclib
>
>
> Hi Alexis,
>
> Thanks for reporting this! It would be great if you could supply us with
> an example output file exhibiting this problem. Is that possible?
>
> Best,
> Karol
>
> On Tue, Sep 1, 2015 at 6:48 AM, Otero Calvi <ao...@is...> wrote:
>
>> Hi,
>>
>> I found an error in gamessparser, trying to extract the molecular orbital
>> coefficients. In line 844 where says
>> if line.find ("EIGENVECTORS") == 10 or line.find ("MOLECULAR OBRITALS")
>> == 10:
>> must be
>> if line.find ("EIGENVECTORS") == 10 or line.find ("MOLECULAR ORBITALS")
>> == 10:
>>
>> The error is in O B R I T A L S where should be O R B I T A L S ... I
>> modified the code and wrote ORBITALS but does not work, when I try to find
>> the coefficients is not possible, that is for example, mocoeffs is always
>> zero.
>>
>> Thanks,
>>   Alexis
>>
>> Participe en la VIII Conferencia Internacional de Aprovechamiento de
>> Recursos Minerales CINAREM-2015 En Moa, del 17 al 19 de noviembre de 2015
>> http://www.ismm.edu.cu
>> Email:ci...@is...
>>
>>
>>
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>
>
>
>
> Participe en la VIII Conferencia Internacional de Aprovechamiento de
> Recursos Minerales CINAREM-2015 En Moa
>
> Del 17 al 19 de noviembre de 2015
> *www.ismm.edu.cu* <http://www.ismm.edu.cu>
>
> Email:ci...@is...
>
>