[cclib-devel] Fwd: cclib bugfix

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

(For the record...)


---------- Forwarded message ----------
From: Björn Dahlgren <bj...@gm...>
Date: 11 September 2012 06:13
Subject: Re: cclib bugfix
To: Noel O'Boyle <bao...@gm...>


Hi Noel,

Great, yes you may make it public and add it to the test suite.

Thanks
/Björn

Den 10 sep 2012 22:41 skrev "Noel O'Boyle" <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