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

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

Um, good point. Can I plead "lesser poetic license"? :-)

2009/5/29 Adam Tenderholt <a-t...@st...>:
> I just wanted to point out that cclib is now licensed under the LGPL.
>
> And Hugh, thanks for your contributions. :-)
>
>
> On May 29, 2009, at 7:27 AM, Noel O'Boyle wrote:
>
>> 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...
>>>
>>
>>
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