Re: [cclib-users] About gamessparser in cclib

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

Alexis,

The fix is now in the master branch on our github repository and will go
into the next relase (probably at the end of September).

Please let us know if you are releasing the test files you sent us into the
Public Domain.

Best,
Karol

On Sat, Sep 5, 2015 at 10:34 PM, Karol Langner <kar...@gm...>
wrote:

> 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
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>>> 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
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>>
>> Email:ci...@is...
>>
>>
>