Dear all,
I have compiled Open Babel rev 5063 with Python bindings and no GUI on Windows XP under MSYS/MinGW. It seems that I am missing the vibrational data from Gaussian g03 files now, although it was present under Open Babel 2.3.0. I am using input files from the OrbiMol database http://www.lct.jussieu.fr/pagesperso/orbimol/ When I convert the Gaussian 03 file to Molden with `obabel -og03 -omolden` from SVN rev 5063 (trunk): it only gives me the atomic coordinates; with 2.3.0, I also obtain the vibrational data. Still with SVN rev 5063, from Python, `mol.HasData(ob.VibrationData)` returns False on the Gaussian file. It returns True on another Molden file I have tried that also contains vibrational data. >From what I have tried, Gaussian 98 files give me a different problem (bug #862) and Molden files are parsed very well. I am using Open Babel for my small project http://vibeplot.sourceforge.net Best regards, Mathias ------------------------------------------------------------------------------ Try New Relic Now & We'll Send You this Cool Shirt New Relic is the only SaaS-based application performance monitoring service that delivers powerful full stack analytics. Optimize and monitor your browser, app, & servers with just a few lines of code. Try New Relic and get this awesome Nerd Life shirt! http://p.sf.net/sfu/newrelic_d2d_may _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
