Re: [cclib-devel] Forces from gaussian job (added feature)

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

I have never heard of such a restriction. If it existed, it would
state so in the log file.

On this basis, I will forward this email to cclib-dev to record that
all is cool with the code and log files.

- Noel

2009/5/29 Hugh Chaffey-Millar <hug...@ch...>:
> Aah ok. As long as releasing the log files is not violating any licensing
> agreement by Gaussian Inc. Do you know whether they have restrictions on the
> release of log files?
>
> Hugh
>
> On Friday 29 May 2009 16:10:46 you wrote:
>> I meant the log files - on windows they are ".out" instead of ".log".
>>
>> And confirmation by email is fine.
>>
>> - Noel
>>
>> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>:
>> > Dear Noel
>> >
>> > What do you mean by the "output files"?
>> >
>> > But yes, I can confirm that (for the code anyway). Is it enough to
>> > confirm by email?
>> >
>> > Regards
>> > Hugh
>> >
>> > On Friday 29 May 2009 15:24:33 you wrote:
>> >> That's great, Hugh.
>> >>
>> >> Can you confirm that you are happy to place the code under the GPL
>> >> licence, and the output files in the public domain?
>> >>
>> >> Once this is done, we can add the code/tests.
>> >>
>> >> - Noel
>> >>
>> >> 2009/5/29 Hugh Chaffey-Millar <hug...@ch...>:
>> >> > Dear Noel
>> >> >
>> >> > I've implemented the feature in the Gaussian parser. Please find
>> >> > attached the updated files and z-matrix and cartesian log files that
>> >> > it works for.
>> >> >
>> >> > The code creates two attributes grads and gradvars. The first is an
>> >> > ndarray of the gradients, the second is the names of the variables as
>> >> > a list of strings.
>> >> >
>> >> > Cheers
>> >> > Hugh
>> >> >
>> >> >
>> >> > --
>> >> > _______________________________
>> >> > Hugh Chaffey-Millar, Dr.
>> >> > Alexander von Humboldt Fellow
>> >> >
>> >> > Technische Universität München
>> >> > Fachgebiet Molekulare Katalyse
>> >> > Department Chemie
>> >> >
>> >> > Lichtenbergstr. 4
>> >> > 85747 Garching b. München
>> >> >
>> >> > Tel: +49 (0)89 289 13072
>> >> > hug...@ch...
>> >
>> > --
>> > _______________________________
>> > Hugh Chaffey-Millar, Dr.
>> > Alexander von Humboldt Fellow
>> >
>> > Technische Universität München
>> > Fachgebiet Molekulare Katalyse
>> > Department Chemie
>> >
>> > Lichtenbergstr. 4
>> > 85747 Garching b. München
>> >
>> > Tel: +49 (0)89 289 13072
>> > hug...@ch...
>
>
> --
> _______________________________
> Hugh Chaffey-Millar, Dr.
> Alexander von Humboldt Fellow
>
> Technische Universität München
> Fachgebiet Molekulare Katalyse
> Department Chemie
>
> Lichtenbergstr. 4
> 85747 Garching b. München
>
> Tel: +49 (0)89 289 13072
> hug...@ch...
>