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

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

---------- Forwarded message ----------
From: Paulo E. Abreu <pau...@ci...>
Date: 25 February 2010 15:47
Subject: Re: [cclib-users] GAMESS-US and mpenergies
To: Noel O'Boyle <bao...@gm...>


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
> >
> > ------------------------------------------------------------------------------
> > Download Intel&#174; Parallel Studio Eval
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> >
> >



--
Paulo E. Abreu
Professor Auxiliar
Departamento de Química
Faculdade de Ciências e Tecnologia da Universidade de Coimbra