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

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

This is now fixed. Thanks again. Keep sending any failures.

- Noel

On 6 March 2010 13:13, Paulo E. Abreu <pau...@ci...> wrote:
> Hello,
> There is still a problem with the mp2energies for non-restricted MP2
> calculation.
> I have attached files (which I put in the public domain) of example
> calculations:
> N2-RMP2.out (RHF MP2 calculation) is parsed correctly
> N2-UMP2.out (UHF MP2 calculation) is not parsed correctly
> N2-ROMP2.out (ROHF MP2 calculation) is not parsed correctly
> Hope this helps ironing these minor bugs.
> All the best,
> Paulo
>
> On Thu, Mar 4, 2010 at 3:49 PM, Noel O'Boyle <bao...@gm...> wrote:
>>
>> 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
>> >
>
>
>
> --
> Paulo E. Abreu
> Professor Auxiliar
> Departamento de Química
> Faculdade de Ciências e Tecnologia da Universidade de Coimbra
>