Re: [cclib-devel] cclib bugfix

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

Fixed in SVN. Thanks for reporting.

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