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[cclib-devel] [ cclib-Bugs-2935847 ] Failed parse of numerical Hessian vibrational frequencies.
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From: SourceForge.net <no...@so...> - 2010-01-24 21:46:10
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Bugs item #2935847, was opened at 2010-01-20 20:23 Message generated for change (Comment added) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2935847&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: Parsers Group: None >Status: Closed >Resolution: Fixed Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: Failed parse of numerical Hessian vibrational frequencies. Initial Comment: The version of cclib used was 0.91. The GAMESS US (Jan-12-2009 revision) job is an ROHF optimisation + vibrational frequency calculation using a fully numerical Hessian. The parser fails with the following error messages: .... [GAMESS test2.log INFO] Creating attribute geovalues[] [GAMESS test2.log INFO] Creating attribute vibfreqs[] [GAMESS test2.log INFO] Creating attribute vibirs[] [GAMESS test2.log INFO] Creating attribute vibdisps[] 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 516, in extract assert line == blank AssertionError >>> P.S.: I have also tried using the latest revision of gamessparer.py (873, with output shown above) and the error persists. Sorry I can't be more helpful. ---------------------------------------------------------------------- >Comment By: Noel O'Boyle (baoilleach) Date: 2010-01-24 21:46 Message: Fix in r880 ---------------------------------------------------------------------- Comment By: Adam Tenderholt (atenderholt) Date: 2010-01-22 21:24 Message: "Numerical Hessian jobs do not print IR intensities by default so the parser fails at this point. I have fixed this by wrapping the lines containing the irIntensity array (line 457 in gamessparser.py, rev 797) in a conditional similar to the section on Raman intensities. However, I don't know that this would be a robust fix so I am not submitting a formal patch. Hopefully this can be dealt with in the next release." --Daniel Matusek ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2935847&group_id=161285 |
