[DFTB-Plus-User] older versions of dftb+

[Sharma SRK Chaitanya Yamijala]

Hi Balint,

Thank you. I was actually able to implement a few NAMD techniques inside
DFTB+ v 17.1 (by adding them as subroutines in the dftbplus.f90 main
program). However, I think the way I have implemented doesn't meet the
standards of the implementation (I read some discussions about plumed
integration and I realized that I am way behind). I was slowly trying to
understand the overall v17.1 structure and I was trying to implement my
routines as per the developer's guide (majorly naming Conventions etc.).
But, recently, when I saw the development version, I realized that the
structure of the code is different from v17.1! Hope I will understand the
structure of v18.1, soon :)

Thank you for reminding me about the license issues with old versions and
yes, I know that you and Ben are there to help us. :-)

Thanks,
Sharma.

--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
http://www.bmwong-group.com/group-members/


On Sun, Feb 11, 2018 at 11:37 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Sharma,
>
> > My intention is to develop in Dftb+. As older versions will have
> > fewer functionalities, I believe it will be easier for me to
> > understand the structure and evolution of the code.
>
> I am happy to hear, that you intend to develop DFTB+. Welcome on board! :-)
>
> As for easiness of development, believe or not, the most recent version
> of DFTB+ is definitely easier to extend as any earlier versions of it.
> There had been a lot of refactorings and cleaning up during last year,
> exactly in order to make sure that people can contribute to the code as
> easily as possible. Just have a look at it and see it for yourself.
>
> Also, if you extended any older version of the code, you would not be
> able to share it with anybody due to the old restrictive license. Now,
> with the Lesser GPL licensing, terms of sharing and distributing are
> well defined, and everybody can easily profit from your efforts. In case
> your development is of wide interest (and your code is well written), it
> would be even easily possible to integrate it into the official DFTB+,
> so that all DFTB+ users get access to it immediately. Just make sure,
> that you use git as your development tool and follow the workflow
> described in our developers guide:
>
> http://dftbplus-develguide.readthedocs.io/en/latest/
>
> And finally, if even the shiny new reorganised code seems to be too
> complicated or unlogical sometimes, you already know, where you can ask
> questions about it. :-)
>
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
>
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