Re: [cclib-devel] makeopenbabel

[Noel O'B. <bao...@gm...>]

I'm afraid I haven't looked at this code for a long time, and it isn't
covered by any tests.

The OB API will not have changed, so it must be due to some internal
cclib changes. The specific problem appears to be that atomno is not a
Python integer in the code below (or so it seems to me). I will look
into this this evening....

- Noel

2009/9/5 Adam Tenderholt <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
>
>
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