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Re: [cclib-users] cclib-0.91 bug Gaussian parser does not parse Vibsyms correctly if T symm
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From: Noel O'B. <bao...@gm...> - 2010-03-05 09:46:42
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Using the current beta release, cclib-1.0b, I don't see any problem: >python C:\Python26\Scripts\ccget vibsyms *.log Attempting to parse ccl4631gpd.freq.log vibsyms: ['E', 'E', 'T2', 'T2', 'T2', 'A1', 'T2', 'T2', 'T2'] Attempting to parse ccl4AnD631gpd.freq.log vibsyms: ['T2', 'T2', 'T2', 'E', 'E', 'A1', 'T2', 'T2', 'T2'] Is this correct? - Noel On 5 March 2010 09:39, Noel O'Boyle <bao...@gm...> wrote: > Hello Klemens, > > Thanks for letting us know. To fix bugs we need public domain test > files - are you happy to place your attached files in the public > domain? If not, we'd appreciate if you could generate some small test > files that reproduce the problem. > > I've leave the others to discuss Turbomole. > > - Noel > > On 5 March 2010 07:32, Klemens Noga <kn...@ch...> wrote: >> Dear all, >> >> My name is Klemens Noga and I'm PhD student in Theoretical Chemistry at >> Jagiellonian University in Krakow, Poland. I've started using cclib to parse >> data from GAMESS and Gaussian output files and I probably found bug. When >> there are vibrations with T symmetry they aren't parsed into vibsyms list >> correctly. You could check it in attached example files. Is there any simple >> solution? >> Secondly, I'm interested in parsing data from Turbomole outputs. I've heard >> that cclib development team is working at this issue but i've found only >> very old information and I'm curious about progress. >> >> Best regads, >> >> Klemens >> >> >> >> >> >> Klemens Noga >> Ph.D. student >> Department of Theoretical Chemistry >> Faculty of Chemistry, Jagiellonian University >> Ingardena st. 3, 30-060 Krakow, Poland >> tel. +48-12-6632023 >> e.mail: kn...@ch... >> >> >> >> ------------------------------------------------------------------------------ >> Download Intel® Parallel Studio Eval >> Try the new software tools for yourself. Speed compiling, find bugs >> proactively, and fine-tune applications for parallel performance. >> See why Intel Parallel Studio got high marks during beta. >> http://p.sf.net/sfu/intel-sw-dev >> _______________________________________________ >> cclib-users mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-users >> >> > |
