Hi, I'm writing a gamess wrapper for python using openbabel, and I have a problem for getting a Dipole Moment.
code snipet is bellow, my gamess output is http://www.kzfmix.com/pub/dimethylamine.out and my openbabel version is 2.3 (Mac OS 10.5, python2.7.1) ------------------------------------------------ import openbabel as ob obc = ob.OBConversion() obc.SetInFormat("gamout") mol = ob.OBMol() obc.ReadFile(mol, "dimethylamine.out") dp = mol.GetData('Dipole Moment') print dp.GetAttribute(), dp.GetValue() ------------------------------------------------- >From API doc, OBVectorData has a GetData method, but dp object seems not have such method. anything wrong? Help will be really appreciate. Thank you. kzfm --- pygamess: https://github.com/kzfm/pygamess ------------------------------------------------------------------------------ AppSumo Presents a FREE Video for the SourceForge Community by Eric Ries, the creator of the Lean Startup Methodology on "Lean Startup Secrets Revealed." This video shows you how to validate your ideas, optimize your ideas and identify your business strategy. http://p.sf.net/sfu/appsumosfdev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss