Re: [cclib-devel] Some progress

[Dr N. O'B. <no...@ca...>]

Hey Adam,

Regarding openbabel on Windows - I'm afraid no-one has yet got it the 
Python bindings to work, although it compiles fine under Cygwin...I'm 
hoping that there will be more of a push to get it to work after compiling 
with the microsoft compiler, but I don't have time right now to chase this 
up.

In Linux, it works a treat, although I recommend the SVN version of 
openbabel, rather than the latest release, if you want to keep up. I've 
written pyopenbabel, which you can read about here: 
http://openbabel.sourceforge.net/wiki/PythonWrapper#The_pyopenbabel_module

>> ADF, again! Well, I think we gotta deal with this before releasing.
>> Probably right on the testing front though. Remember to upload any
>> examples files that break our parser (assuming there are in the public
>> domain??) with an SVN comment to say what it breaks. I'll check out  
>> the
>> other examples.
>
>Yeah, ADF is troublesome. I would have uploaded it yesterday, but  
>it's a 35 MB file and I figured that was too much. I suppose I could  
>look through it, and see if I can create a smaller file that  
>reproduces the error.

In fairness, both the GAMESS and the Gaussian example break our parsers 
too. :-( Have fixed the GAMESS one, which was pretty easy (who'd have 
thought that GAMESS would spell 'Si', 'SI' or that any random name can be 
used for atom names in the specification of coordinates - it's the atomic 
number that I should have parsed instead). The Gaussian one I was more 
concerned about, as I thought that nothing could break it. However, it 
seems that it was a Gaussian 98 file, and contains one less SCF target than 
Gaussian 03. I'll do that tomorrow...

Regards,
 Noel

>Adam
>
>
>
>
>_______________________________________________
>cclib-devel mailing list
>ccl...@li...
>https://lists.sourceforge.net/lists/listinfo/cclib-devel
>