Re: [cclib-devel] A mail stuck on hold

[Martin R. <mar...@gm...>]

Hi Adam,

Ok, that's good and bad news then! Glad you figured it out!

And sure, I relenquish any copyright. It's only the nitrogen atom :)

Best,
Martin


On Sun, Sep 14, 2014 at 12:24 PM, Adam Tenderholt <ate...@gm...>
wrote:

> Hi Martin,
>
> Sorry that you’re having problems. It seems that you’ve found a bug, and
> we’d probably like to include it with our regression tests. Are you willing
> to place your output file in the public domain (i.e. release your
> copyright)?
>
> Also, the bug stems from the fact that we expect the beta set to be
> immediately after the alpha set. In your file, the LZ Value analysis is
> printed in between. Simply removing that seems to fix the problem.
>
> Adam
>
>
>
> On Sun, Sep 14, 2014 at 8:13 AM, Martin Rahm <mar...@gm...>
> wrote:
>
>> Hi Adam,
>>
>> I'm writing you since I suspect you're one of the moderators of cclib. I
>> have a peculiar problem, and posted the below message four days ago. It
>> hasn't reached the list however.
>>
>> Thanks,
>> Martin
>>
>>  Hi,
>>
>> I am trying a script that is working fine with both gaussian and orca
>> output. I wish to print out the alpha and beta orbital energies of the
>> nitrogen atom (here in the quartet ground state). The script prints out
>> beta instead of alpha, and then returns "IndexError: list index out of
>> range".
>>
>> I hope this is something stupefyingly simple, and would really appreciate
>> the help! The output file is attached if anyone would like to give it a
>> try.
>>
>> Many thanks,
>> Martin
>>
>> My script:
>>  ---------------
>> from numpy import *
>> from cclib.parser import ccopen
>> import cclib
>> import sys
>>
>> inputfile = sys.argv
>> data = ccopen(inputfile)
>> data = data.parse()
>>
>> print "alpha:"
>> print data.moenergies[0]
>> print "beta:"
>> print data.moenergies[1]
>> print "done"
>>  ------------
>>
>> My output:
>> --------------
>>  [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> atomcoords[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute atomnos[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute gbasis[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute nbasis:
>> 20
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute charge: 0
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute mult: 4
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute homos[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute natom: 1
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> scftargets[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> scfvalues[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> scfenergies[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> moenergies[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute mosyms[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute nmo: 20
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> mocoeffs[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> atombasis[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute aonames[]
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> atomcharges: {}
>> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
>> coreelectrons[]
>> alpha:
>> [-423.94520709  -19.75274401    3.43679786    3.43679786    3.43679786
>>    15.00163627   15.19755824   15.19755824   15.19755824   59.89225728
>>    59.89225728   59.89225728   61.45146962   68.88017758   68.88017758
>>    68.88017758   68.88017758   68.88017758  162.94721266  976.48325392]
>> beta:
>> Traceback (most recent call last):
>>   File "./analyze.py", line 21, in <module>
>>     print data.moenergies[1]
>> IndexError: list index out of range
>>  -----------
>>
>>
>>  <N-UHF.out>
>
>
>