Re: [cclib-devel] [cclib-users] Orca 2.9.0 error

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

CC: dev list

Any thoughts on this? Should we try to parse the alternate SCF convergence
info, or just change the code so it doesn't raise an exception?

Adam

On Mon, Feb 25, 2013 at 3:14 AM, msmqbm <ms...@ci...> wrote:

>  Dear Adam,
>
> Thanks for your message. The reason for that strange output is the
> NormalPrint keyword, it has nothing to do with the MRCI (you can delete
> that part). Here I attach an output with a DFT calculation and a
> normalPrint keyword, so that you can see the source of the problem.
> It's ok if you make this input or output public.
>
> It would be nice that, even if the parser cannot read the whole file, it
> didn't raise an exception, so that one could get at least the geometry, the
> number of atoms or the information it has read so far.
>
> Cheers,
>
>
> On 02/25/2013 01:24 AM, Adam Tenderholt wrote:
>
> Hi Melchor,
>
>  Sorry for the delay. I've finally looked into your parse error. The
> problem is the output from the SCF convergence. For instance, it your file,
> it is:
>
>  --------------
> SCF ITERATIONS
> --------------
>                ***  Starting incremental Fock matrix formation  ***
>
>                           ----------------------------
>                          !        ITERATION     0   !
>                          ----------------------------
>    Total Energy        :    -377.995940441385 Eh
>    Energy Change       :    -377.995940441385 Eh
>    MAX-DP              :       0.104636203272
>    RMS-DP              :       0.004511416837
>    Actual Damping      :       0.7000
>    Actual Level Shift  :       0.2500 Eh
>    Int. Num. El.       :    43.99928165 (UP=   21.99964083 DN=
> 21.99964083)
>    Exchange            :   -34.30375363
>    Correlation         :    -2.02696332
>
>
>                           ----------------------------
>                          !        ITERATION     1   !
>                          ----------------------------
>    Total Energy        :    -378.158637308210 Eh
>    Energy Change       :      -0.162696866825 Eh
>    MAX-DP              :       0.056981704567
>    RMS-DP              :       0.002392614971
>    Actual Damping      :       0.7000
>    Actual Level Shift  :       0.2500 Eh
>    Int. Num. El.       :    43.99902992 (UP=   21.99951496 DN=
> 21.99951496)
>    Exchange            :   -34.01830967
>    Correlation         :    -2.01718102
>
>  However, cclib is expecting the following:
>
>  --------------
> SCF ITERATIONS
> --------------
> ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]
> Damp
>                ***  Starting incremental Fock matrix formation  ***
>   0   -381.9867779344   0.000000000000 0.05707535  0.00425410  0.0807540
> 0.7000
>   1   -382.0079986969  -0.021220762511 0.02895905  0.00220039  0.0411442
> 0.7000
>
>  I tried to make sense of your input file, but I don't have any
> experience with MRCI calculations with ORCA. Do you know if there was some
> option that caused the SCF convergence to be printed differently? Or is
> this how the convergence for all MRCI calculations is printed?
>
>  Also, are you willing to place your logfile in the public domain? We
> would like to include it with our other regression files.
>
>  Thanks,
>
>  Adam
>
>
>
>
> On Thu, Feb 21, 2013 at 1:48 AM, msmqbm <ms...@ci...> wrote:
>
>> Dear cclib developers,
>> When trying to parse an Orca 2.9.0 output file I get the following error:
>>
>> >>> import cclib
>> >>> f1= cclib.parser.ORCA("DAT6600.out")
>> >>> data1= f1.parse()
>> [ORCA DAT6600.out INFO] Creating attribute atomcoords[]
>> [ORCA DAT6600.out INFO] Creating attribute atomnos[]
>> [ORCA DAT6600.out INFO] Creating attribute natom: 9
>> [ORCA DAT6600.out INFO] Creating attribute nbasis: 90
>> [ORCA DAT6600.out INFO] Creating attribute charge: 0
>> [ORCA DAT6600.out INFO] Creating attribute mult: 1
>> [ORCA DAT6600.out INFO] Creating attribute scfvalues[]
>> Traceback (most recent call last):
>>   File "<stdin>", line 1, in <module>
>>   File "/usr/lib/python2.7/dist-packages/cclib/parser/logfileparser.py",
>> line 221, in parse
>>     self.extract(inputfile, line)
>>   File "/usr/lib/python2.7/dist-packages/cclib/parser/orcaparser.py",
>> line 90, in extract
>>     assert line[1] == "Energy"
>> AssertionError
>>
>> I'm using cclib version 1.1 (the latest one). I attach the file
>> DAT6600.out.
>>
>> Is there a solution to this?
>>
>> Thanks in advance,
>>
>> --
>> Melchor Sánchez
>> PhD candidate
>> Institute of Advanced Chemistry of Catalonia
>> http://www.iqac.csic.es/qteor
>> IQAC - CSIC
>> Tel. +34 934006100 ext: 1307 <%2B34%20934006100%20ext%3A%201307>
>> Jordi Girona 18-26
>> 08034 Barcelona (Spain)
>>
>>
>>
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>
>
> --
> Melchor Sánchez
> PhD candidate
> Institute of Advanced Chemistry of Cataloniahttp://www.iqac.csic.es/qteor
> IQAC - CSIC
> Tel. +34 934006100 ext: 1307
> Jordi Girona 18-26
> 08034 Barcelona (Spain)
>
>