Re: [cclib-devel] parsing a GAMESS file

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

Hello again,

 I did the fix. Parsing does not fail anymore for exam17 -- so you can try 
out the current trunk version. The problem was a slightly different print 
out in the case of ROHF SCF calculations. That covers a few other GAMESS 
tests as well.

 Mark, let us now if you run into anything else that does not work!

@list: Note that I fixed the parsed data tables on the wiki, it said that 
scftargets is an array of rank 2, but in fact it is a list of arrays of 
rank 1.

Cheers,
Karol

On Friday 16 October 2009 17:01:01 Noel O'Boyle wrote:
> Hello Mark,
>
> Sorry to hear you're having problems.
>
> We only fix bugs for public domain output files, so...are you happy to
> place these two gamess files in the public domain? (If you're not sure
> what this means, please let us know). If not, could you create an
> example file with the same problem that you are happy to place in the
> public domain.
>
> - Noel
>
> 2009/10/16 Mark Monroe <mo...@oc...>:
> > Hi All,
> >
> > I ran across the cclib, and it looks just like what I need. However,
> > when I try and parse gamess exam17 I get an error that I have pasted
> > below.
> >
> > Any ideas? Ultimately I would like to get the vibdisps, vibfreqs, and
> > force constant matrix.
> >
> > the gamess log file I want to parse is attached.
> >
> > Thanks,
> > Mark
> >
> >>>> from cclib.parser import ccopen
> >>>> myfile=ccopen("../gtests/exam17.out")
> >>>> myfile.parse()
> >
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute atomcoords[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute atomnos[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute gbasis[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute nbasis: 7
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute charge: 0
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute mult: 1
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute homos[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute natom: 3
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute scftargets[]
> > Traceback (most recent call last):
> >  File "<stdin>", line 1, in <module>
> >  File
> > "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py", line
> > 142, in parse
> >    self.extract(inputfile, line)
> >  File "/usr/lib/python2.5/site-packages/cclib/parser/gamessparser.py",
> > line 350, in extract
> >    self.scftargets.append([scftarget])
> > UnboundLocalError: local variable 'scftarget' referenced before
> > assignment

-- 
written by Karol Langner
Sat Oct 17 17:02:46 CEST 2009