[cclib-devel] [ cclib-Bugs-2904432 ] Assertion error trying to parse this gaussian log

[SourceForge.net <no...@so...>]

Bugs item #2904432, was opened at 2009-11-26 11:25
Message generated for change (Tracker Item Submitted) made by xaverxn
You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2904432&group_id=161285

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: xaverxn (xaverxn)
Assigned to: Nobody/Anonymous (nobody)
Summary: Assertion error trying to parse this gaussian log

Initial Comment:
Hi,
I guess this is a bug. Trying to ccopen() this gaussian log gives me:

>>> import cclib
>>> myfile=cclib.parser.ccopen('testfiles/g03_test_complete.log')
>>> data=myfile.parse()
[Gaussian testfiles/g03_test_complete.log INFO] Creating attribute charge: -2
[Gaussian testfiles/g03_test_complete.log INFO] Creating attribute mult: 5
[Gaussian testfiles/g03_test_complete.log INFO] Creating attribute atomnos[]
[Gaussian testfiles/g03_test_complete.log INFO] Creating attribute natom: 31
[Gaussian testfiles/g03_test_complete.log INFO] Creating attribute gbasis[]
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/gaussianparser.py", line 79, in extract
    assert self.natom == natom
AssertionError

As for the basis, this was a ub3lyp/gen job with a mixed basis set:

(...)

C H O 0
6-31G(d,p)
****
Fe 0
tzv
****

(...)

----------------------------------------------------------------------

You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2904432&group_id=161285