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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 12:40:47
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(Please cc to list) The official release will be this weekend (and the webpage will be updated), but you can get the files right now from our SourceForge download page at https://sourceforge.net/projects/cclib/files/ under cclib version 1.0b. - Noel On 5 March 2010 12:32, Klemens Noga <kn...@ch...> wrote: > Dear Noel, > > I apologize for delay in reply, today I've got big mount of issues to deal > with. > Now parsed data are correct:). When or from where could I get fixed cclib > version? > > Best regads, > > Klemens > > > On 5 Mar 2010, at 10:46, Noel O'Boyle wrote: > >> 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 >>>> >>>> >>> > > 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... > > > |
