[cclib-devel] makeopenbabel

[Adam T. <a-t...@st...>]

Hi Noel (and others),

The makeopenbabel bridge function doesn't seem to be working for me.  
I'm currently using OpenBabel version 2.2.1b3 on Fedora Core 11 with  
cclib-0.8, but I was also having this problem in cclib-0.91.

The error is:

   File "qmforge.py", line 252, in fileOpen
     self.open(str(filename))
   File "qmforge.py", line 168, in open
     self.popWidget.setData(data)
   File "/home/adam/QMForge-2.1/src/popwidget.py", line 101, in setData
     self.glWidget.setMolecule(data.atomcoords[0],data.atomnos)
   File "/home/adam/QMForge-2.1/src/glwidget.py", line 140, in  
setMolecule
     self.obmol = makeopenbabel(coords,aonums)
   File "/usr/lib/python2.6/site-packages/cclib/bridge/ 
cclib2openbabel.py", line 28, in makeopenbabel
     obatom.SetAtomicNum(atomno)
TypeError: in method 'OBAtom_SetAtomicNum', argument 2 of type 'int'

Any thoughts? I can dig through the code, but I figured I'd write in  
case you know what needs to be changed off the  top of your head(s).

Thanks,

Adam