[Pw_forum] QE plugins system

[Layla Martin-Samos]

OK!

cheers

Layla

2012/8/13 Dmitry Korotin <dmitry at korotin.name>

> Dear Layla, it would be perfect, but please don't do it right now.
> I'll contact you when I'll be ready to start commiting.
>
> 2012/8/13 Layla Martin-Samos <lmartinsamos at gmail.com>:
> > Dear Dimitry, maybe you will find more confortable for the porting if we
> > create a dedicated branch?
> >
> >
> > let me know
> >
> > best regards
> >
> > Layla
> >
> > 2012/8/13 Dmitry Korotin <dmitry at korotin.name>
> >>
> >> Dear Layla,
> >> thank you for the answer.
> >> I looks like I have the third or fourth situation and I will skype you
> >> to consult.
> >> Now my code (LDA+U in Wannier functions basis) is based on QE 4.3
> >> branch and I am looking for an ideal way to transfer it to 5.0
> >> codebase.
> >>
> >> 2012/8/8 Layla Martin-Samos <lmartinsamos at gmail.com>:
> >> > Dear Dimitry, the "QE plugin system" is at the moment more something
> >> > like an
> >> > "automatic download, untar and compile" procedure, a part for the case
> >> > of
> >> > PLUMED and the future release of QMMM. We call "plugin" anything which
> >> > is
> >> > not related to "core routines" and is installed by some automatic
> >> > procedure.
> >> > There are different kinds of "plugins" inside QE at the moment:
> >> >
> >> > 1) like W90, WANT and YAMBO --> postprocessing-like codes, that are
> >> > completely PW/PH routine independent. They just read some output. For
> >> > making
> >> > such kind of plugin, we just need an URL with the .tar.gz release and
> we
> >> > will add the necessary lines to the Makefiles in order to have an
> >> > automatic
> >> > installation. If you have write access to QE repository, you can
> follow
> >> > what
> >> > has been already done in install/plugins_list and
> >> > install/plugins_makefile.
> >> >
> >> > 2) Like NEB, TDDFPT ...--> codes that call some PW/PH routines as they
> >> > are
> >> > (without the need of patching lines ...). Same as in the 1) case.
> >> >
> >> > 3) Like PLUMED --> some routines of PW/PH need to be patched. In this
> >> > case,
> >> > we construct "empty routines" (like plugin_forces.f90 or
> >> > plugin_initialization.f90). If you are in this case, we can have a
> skype
> >> > meeting to understand the best way for including your work.
> >> >
> >> > 4) something else ---> as in 3) we can have a skype meeting.
> >> >
> >> > let me know
> >> >
> >> > best regards
> >> >
> >> > Layla
> >> >
> >> > 2012/8/8 Dmitry Korotin <dmitry at korotin.name>
> >> >>
> >> >> Dear QE Developers,
> >> >> is there some guide or instruction or specification of new QE plugins
> >> >> system?
> >> >> The idea of plugins is brilliant! I want to transform my code into
> >> >> plugin but need some info about how it is organized.
> >> >>
> >> >> (Of course I can check existing plugins and do a similar thing but it
> >> >> is inconvenient way).
> >> >>
> >> >> Thank you in advance.
> >> >> --
> >> >>
> >> >> Best regards,
> >> >> Dr. Dmitry Korotin
> >> >>
> >> >> Institute of Metal Physics
> >> >> S. Kovalevskaya, 18
> >> >> 620990 Yekaterinburg
> >> >> Russia
> >> >> _______________________________________________
> >> >> Pw_forum mailing list
> >> >> Pw_forum at pwscf.org
> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >> >
> >> >
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >>
> >>
> >>
> >> --
> >> Best regards,
> >> Dr. Dmitry Korotin
> >>
> >> Institute of Metal Physics
> >> S. Kovalevskaya, 18
> >> 620990 Yekaterinburg
> >> Russia
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> С уважением,
> Дмитрий Коротин
>
> Best regards,
> Dr. Dmitry Korotin
>
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620990 Yekaterinburg
> Russia
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120813/fc894b9a/attachment.html>