Re: [cclib-devel] cclib bugfix

[Björn D. <bd...@kt...>]

Sorry, disregard last email. I managed to revert my changes from last time
making this a duplicate of the same bug I already reported.

/Björn

On Mon, Oct 1, 2012 at 1:51 PM, Björn Dahlgren <bd...@kt...> wrote:

> Hi again,
>
> I found another bug in cclib/parser/gaussianparser.py
>
> It is of the same kind as the previous one I reported a couple of weeks
> ago, and the solution is just as simple:
>
> adding a "hasattr" if-statment around line 350 solves the bug:
>
>         if self.coupledcluster and line[1:9] == "CCSD(T)=":
>
>             *if not hasattr(self, "ccenergy"):*
>                 self.ccenergy = self.float(line.split()[1])
>
> I attach the log-file that fails in cclib 1.0.1, you may make it
> publically available and include it in the test suite.
>
> Best regards,
> Björn Dahlgren
>
>
> On Mon, Sep 10, 2012 at 10:39 PM, Noel O'Boyle <bao...@gm...>wrote:
>
>> 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
>>
>
>