Re: [cclib-users] Parsing ORCA file fails

[Adam T. <ate...@gm...>]

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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