Re: [cclib-devel] [cclib-users] GAMESS-US and mpenergies

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

This is now fixed in our development version. I'd appreciate if you
could test it and let us know if it's working fine for you.

- Noel

On 25 February 2010 15:47, Paulo E. Abreu <pau...@ci...> wrote:
> Hiya Noel,
> Attached you will find a MP2 calculation on water. Parsing this file with
> cclib I get
> [GAMESS h2o-mp2.out INFO] Creating attribute atomcoords[]
> [GAMESS h2o-mp2.out INFO] Creating attribute atomnos[]
> [GAMESS h2o-mp2.out INFO] Creating attribute gbasis[]
> [GAMESS h2o-mp2.out INFO] Creating attribute nbasis: 19
> [GAMESS h2o-mp2.out INFO] Creating attribute charge: 0
> [GAMESS h2o-mp2.out INFO] Creating attribute mult: 1
> [GAMESS h2o-mp2.out INFO] Creating attribute homos[]
> [GAMESS h2o-mp2.out INFO] Creating attribute natom: 3
> [GAMESS h2o-mp2.out INFO] Creating attribute scftargets[]
> [GAMESS h2o-mp2.out INFO] Creating attribute scfvalues[]
> [GAMESS h2o-mp2.out INFO] Creating attribute scfenergies[]
> [GAMESS h2o-mp2.out INFO] Creating attribute moenergies[]
> [GAMESS h2o-mp2.out INFO] Creating attribute mosyms[]
> [GAMESS h2o-mp2.out INFO] Creating attribute nmo: 19
> [GAMESS h2o-mp2.out INFO] Creating attribute mocoeffs[]
> [GAMESS h2o-mp2.out INFO] Creating attribute atombasis[]
> [GAMESS h2o-mp2.out INFO] Creating attribute aonames[]
> [GAMESS h2o-mp2.out INFO] Creating attribute coreelectrons[]
> No mpenergies are defined.
> And yes you can distribute this file.
> Hope this helps.
> Paulo
>
> On Thu, Feb 25, 2010 at 3:34 PM, Noel O'Boyle <bao...@gm...> wrote:
>>
>> Hello Paulo,
>>
>> Sounds like a bug.
>>
>> Could you provide us with a public domain test file? That is, this
>> should be a test file which you are happy for us to share with the
>> world.
>>
>> - Noel
>>
>> On 25 February 2010 12:16, Paulo E. Abreu <pau...@ci...> wrote:
>> > Hello,
>> > I have been using cclib for my parsers and just noticed something odd
>> > about
>> > GAMESS-US files with MP2 calculations.
>> > According to http://cclib.sourceforge.net/wiki/index.php/Parsed_Data and
>> >  http://cclib.sourceforge.net/wiki/index.php/Mpenergies
>> > this is available for GAMESS-US output files. The problem is that I
>> > cannot
>> > access this information. The logging after parsing the file
>> > does not show any mpenergies and consequently when I try to use it I get
>> > an
>> > error
>> > AttributeError: 'ccData' object has no attribute 'mpenergies'
>> > Is there something which I am missing here ?
>> > ===begin code snippet
>> > myfile = ccopen("mp2.out")
>> > data = myfile.parse()
>> > print data.mpenergies
>> > ===end code snippet
>> > Thanks a lot
>> > --
>> > Paulo E. Abreu
>> > Professor Auxiliar
>> > Departamento de Química
>> > Faculdade de Ciências e Tecnologia da Universidade de Coimbra
>> >
>> >
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>
>
>
> --
> Paulo E. Abreu
> Professor Auxiliar
> Departamento de Química
> Faculdade de Ciências e Tecnologia da Universidade de Coimbra
>