Re: [cclib-users] Error when reading ORCA output file for AM1 calculations

[Karol M. L. <kar...@gm...>]

Hi Julien,

It seems the print out is a bit different for semiempirical runs on ORCA, so I added
an appropriate addition to the parser that should take care of that. I also uploaded
one of your files as a regression, so that we will cover your test case in the future.

Please download the latest svn version of cclib and I think you will find that it will
parse your files now.

Cheers,
Karol

On Sep 04 2013, Julien Idé wrote:
> Hi Karol,
> 
> First of all thank you for your fast reply. Here are my output files and my
> python scripts which lead to this error.
> To run my script use the following command line:
> python CT3x3_ORCA.py PCB_1_222__PCB_1_122.out
> You can use these files in the public domain.
> 
> Cheers,
> 
> Julien
> 
> 
> 2013/9/3 Karol M. Langner <kar...@gm...>
> 
> > Hi Julien,
> >
> > First of all, hello and thanks for reporting your problem!
> >
> > It might be a simple difference in the formatting of the output that we
> > have
> > not covered in our parser. If you provide us with an example output file
> > that causes this problem, I am quite certain this could be fixed. We need
> > your
> > consent to use this file in the public domain.
> >
> > Cheers,
> > Karol
> >
> > On Sep 03 2013, Julien Idé wrote:
> > > Dear cclib staff,
> > >
> > > I am a new cclib user. I have already managed to read ORCA ouput files
> > for
> > > some DFT calculations to extract DFT orbitals and compute electronic
> > > couplings between molecular fragments (Using Numpy).
> > > I am now trying to do exactly the same calculation, using the same python
> > > script, for AM1 calculations. However, it seems that cclib cannot read
> > > properly the ORCA output file for AM1 calculations. I get the following
> > > error message:
> > >
> > > Traceback (most recent call last):
> > >   File "CT3x3_ORCA.py", line 45, in <module>
> > >     orcaData= orcaOut.parse()
> > >   File "/usr/lib/python2.6/site-packages/cclib/parser/logfileparser.py",
> > > line 221, in parse
> > >     self.extract(inputfile, line)
> > >   File "/usr/lib/python2.6/site-packages/cclib/parser/orcaparser.py",
> > line
> > > 274, in extract
> > >     self.aooverlaps = numpy.zeros( (self.nbasis, self.nbasis), "d")
> > > AttributeError: 'ORCA' object has no attribute 'nbasis'
> > >
> > > Could you please tell me what I am missing here. Why this script doesn't
> > > work for ORCA AM1  outputs while it was working properly for ORCA DFT
> > > outputs.
> > >
> > > Best regards,
> > >
> > > Julien
> >
> > >
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> >
> > --
> > written by Karol M. Langner
> > Tue Sep  3 14:17:04 EDT 2013
> >







-- 
written by Karol M. Langner
Thu Sep  5 23:25:22 EDT 2013