Re: [cclib-devel] parsing a GAMESS file

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

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
>
>
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