[cclib-devel] parsing a GAMESS file

[Mark M. <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