Re: [cclib-users] Contritbuting

[Karol L. <kar...@gm...>]

Hi Ramon,

We don't really have any precedent for parding dynamics / MD trajectories.
I think for the time being it would be sufficient to add your file as a
regression and make cclib work for that case (assuming you're OK with
releasing a file for such use).

Best,
Karol


On Wed, Jun 1, 2016 at 4:10 AM, Ramon Crehuet <rc...@iq...> wrote:

> Dear Karol,
> Thanks for your help. I've now integrated the code to read Gaussian BOMD
> in my cclib git repo. I haven't yet prepared any test file, because I'm not
> sure what the policy is or how it works (but of course I've tested it works
> with my files). Should I do a pull request or should I include the tests
> first? For the later I'm afraid I need some advice...
> All the best,
> Ramon
>
>
>
> On 27/05/16 19:44, Karol Langner wrote:
>
> Hi Ramon,
>
> Of course, all contributions are very welcome and appreciated. Probably
> the best way to move forward is just to try to fit your code into cclib and
> open a pull request. It is also better (well, easier to review) to submit
> small changes separately, if it is possible to break down your code into
> independent fragments.
>
> Please take a look at cclib.github.io, although some of the things may be
> outdated and developer docs are not very detailed. Sorry about that!
>
> Best,
> Karol
>
>
> On Fri, May 27, 2016 at 5:55 AM, Ramon Crehuet <rc...@iq...>
> wrote:
>
>> Dear cclib developers,
>> I've been using cclib as a user for a long time and great sucess. My last
>> use
>> concerned readling BOMD trajectories from Gaussian. Because of the
>> peculiarities
>> of these calculations, cclib does not perform optimally, so I finally
>> wrote my
>> own parser.
>> Is there anybody working on implementing this in cclib? If not, could I
>> contribute with my code? If so, how should I proceed? (Guide for
>> developpers,
>> coding style, tests to prepare, create a github pull request?)
>> All the best,
>> Ramon
>>
>> --
>> Ramon Crehuet
>> Cientific Titular (Assistant Professor)
>> Institute of Advanced Chemistry of Catalonia
>> IQAC - CSIC
>> http://www.iqac.csic.es/qteor
>> https://twitter.com/rcrehuet
>> http://ramoncrehuet.wordpress.com/
>> Tel. +34 934006116
>> Jordi Girona 18-26
>> 08034 Barcelona (Spain)
>>
>>
>>
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>
>
> --
> Ramon Crehuet
> Cientific Titular (Assistant Professor)
> Institute of Advanced Chemistry of Catalonia
> IQAC - CSIChttp://www.iqac.csic.es/qteor https://twitter.com/rcrehuethttp://ramoncrehuet.wordpress.com/
> Tel. +34 934006116
> Jordi Girona 18-26
> 08034 Barcelona (Spain)
>
>