Re: [cclib-devel] cclib bugfix

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

Hello Björn,

I'm ccing this to the list.

Thanks for the patch. Are you happy to place this logfile in the
public domain? If so, it means that we can add it to our test suite to
ensure that this problem does not recur.

- Noel

On 10 September 2012 14:21, Björn Dahlgren <bd...@kt...> wrote:
> Dear Noel O'Boyle,
>
> I guess this should go to the devel mailing list but I never figured out how
> to deal with mailing lists so I send this directly to you. I hope it is not
> a problem.
>
> There is a bug in cclib 1.0.1
>
> when parsing a gaussian log file with coincidently reoccuring CCSD(T)=
> statements ccenergies attribute is set twice. (affected gaussian log file
> attached to this email)
>
> Changing line 353 in cclib/parser/gaussianparser.py to:
>
>             if not hasattr(self, 'ccenergy'):
>                 self.ccenergy = self.float(line.split()[1])
>
> fixes the bug
>
> All the best
> /Björn Dahlgren, KTH Royal Institute of Technology