Re: [cclib-users] Parsing ORCA file fails

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

Hi,

You can also send us the logfile that causes this problem, with permission to use
it publicly for testing, and we will probably update cclib to support you case.

Cheers,
Karol

On Sep 20 2013, Adam Tenderholt wrote:
> Hi Ionut,
> 
> I believe the problem is that there are two ways of printing the SCF
> convergence information in ORCA 2.9. Right now, cclib only supports the
> information produced via the following input block:
> 
> %output
>   PrintLevel          Normal
>   Print[P_SCFIterInfo]     1
> %end
> 
> You will also need to remove the NormalPrint keyword from the beginning of
> the file.
> 
> Please keep us posted about whether this works for you or not.
> 
> Adam
> 
> 
> 
> 
> On Fri, Sep 20, 2013 at 4:45 AM, ionut <ion...@ya...> wrote:
> 
> >
> >  Dear All,
> >
> >  I have just downloaded the cclib tool. I have install it ( version 1.1)
> > on my Ubuntu laptop, and everything seems to have worked well.
> >
> > I then tried to use cclib on an ORCA output. The following is the output:
> >
> > ##########################################################################
> >
> > >>> from cclib.parser import ccopen
> > >>> myfile = ccopen("KMLYP_Ti_111.out")
> > >>> data = myfile.parse()
> > [ORCA KMLYP_Ti_111.out INFO] Creating attribute geotargets[]
> > [ORCA KMLYP_Ti_111.out INFO] Creating attribute natom: 9
> > [ORCA KMLYP_Ti_111.out INFO] Creating attribute atomcoords[]
> > [ORCA KMLYP_Ti_111.out INFO] Creating attribute atomnos[]
> > [ORCA KMLYP_Ti_111.out INFO] Creating attribute nbasis: 220
> > [ORCA KMLYP_Ti_111.out INFO] Creating attribute charge: 0
> > [ORCA KMLYP_Ti_111.out INFO] Creating attribute mult: 1
> > Traceback (most recent call last):
> >   File "<stdin>", line 1, in <module>
> >   File "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py",
> > line 221, in parse
> >     self.extract(inputfile, line)
> >   File "/usr/lib/python2.5/site-packages/cclib/parser/orcaparser.py", line
> > 98, in extract
> >     assert line[1] == "Energy"
> > AssertionError
> > >>>
> >
> > ##################################################################################
> >
> > The ORCA code is version 2.9.1.
> >
> > What could be the problem ?
> >
> > With all my best regards,
> > Ionut
> >
> >
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-- 
written by Karol M. Langner
Fri Sep 20 20:36:19 EDT 2013