Re: [cclib-devel] cclib bug parsing Gaussian 09 frequency job output

[Noel O'B. <bao...@gm...>]

Thanks Björn. I'm getting back into some cclib development and have
made a note to look into this.

- Noel

On 7 January 2013 13:49, Björn Dahlgren <bd...@kt...> wrote:
> Dear all,
>
> in the latest version of cclib there is a bug in gaussianparser.py (line 772
> in svn revision 1021) for assigning vibdisps:
>
> if line[1:29] == "Atom AN      X      Y      Z":
>
> where the line in attached h2o_freq.log looks like:
>
>   Atom  AN      X      Y      Z        X      Y      Z        X      Y
> Z
>
> That is 2 spaces + 'Atom' + 2 spaces + 'AN' etc.
> This causes cclib not to assign vibdisps for this freqency job.
>
> Changing the line with the if statement into:
>
>                  if line.strip().split()[:5] == ['Atom', 'AN', 'X', 'Y',
> 'Z']:
>
> Makes it less sensitive to varying spaces.
>
> Best regards,
> Björn Dahlgren
>
> P.S. you may of course include attached log file into test-suite and make it
> public
>
> On Tue, Oct 9, 2012 at 1:59 PM, Björn Dahlgren <bd...@kt...> wrote:
>>
>> Dear all,
>>
>> I just wanted to raise the question if the following is a desired
>> behaviour:
>>
>> parsing a combined Gaussian `opt=(calcall) freq` job logfile yields
>> spurious copies of frequencies from optimization in `vibfreqs`.
>>
>> I attach a logfile to illustrate the problem. i.e. this 14 atom structure
>> have 72 vibfreqs (!) instead of 36...
>>
>> Cheers,
>> /Björn
>>
>