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

[Adam T. <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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