[Q-e-developers] Input GUI

[Darío Fdez-Pello Lois]

Hi everyone,

What about this one: http://exciting-code.org/elastic

Cheers,

  Darío.


2013/6/12 William Parker <wparker at anl.gov>

> Hey Ben,
>
> Did you see this:
>
>
> http://code.google.com/p/ase-atomistic-potential-tests/source/browse/trunk/elastic_const/elast.py
>
> I have no idea how well it is working, but there seem to be elastic
> constants there.
>
> --William
>
> On Jun 12, 2013, at 1:43 PM, Ben Palmer wrote:
>
> > Hi Paolo,
> >
> > I have just looked at the links you sent.
> >
> > I spotted that ASE will calculate the bulk modulus from the equation of
> state, but I couldn't see any mention of elastic constants so I will
> probably continue with my code.  I've got most of the background working in
> place, I just need to make it look nice/user friendly (if it is of any use
> to anyone).
> >
> > I've just attached a snapshot of what it looks like so far, but it's
> very much under development.  I'll carry on and if I get somewhere with it,
> and if it is of use to anyone, I'll put in more effort and get the source
> files together.
> >
> > All the best,
> >
> > Ben
> >
> > <moz-screenshot-5.png>
> >
> >> Hi Ben (CC: to q-e-developers at qe-forge.org
> >> )
> >>
> >> unfortunately the web-based GUI for QE has never materialized.
> >> There is a GUI, called PWgui, that can be downloaded together
> >> with QE, or from here:
> >> http://www-k3.ijs.si/kokalj/pwgui/
> >>  .
> >> PWgui is an input file builder for various QE executables.
> >> It isn't a molecular builder, it doesn't run jobs, it doesn't
> >> analyze output, it cannot be used via the web, though.
> >>
> >> Another project that may be actually related with yours is the
> >> interface with ASE:
> >> https://wiki.fysik.dtu.dk/ase/
> >>  . There is
> >> a working interface, but I have to inquire about the exact
> >> status of this project and whether the interface has already
> >> been loaded and where.
> >>
> >> So while I appreciate your efforts and your willingness to
> >> make your work available to the QE community, I think it is
> >> prudent, before opening a new project, to verify what is
> >> already available and working, or might be working soon.
> >>
> >> Best regards
> >>
> >> Paolo
> >>
> >>
> >>> I was reading the QE paper and noticed that there was a web based GUI.
> >>> I've been writing some php pages and one or two fortran programs to
> >>> create my input files, send them to our cluster by ssh, monitor
> progress
> >>> and pick up and analyse the output files.  At the moment I've got it to
> >>> prepare the input files and calculate bulk modulus and elastic
> >>> constants.  It also makes some plots along the way.  It's not in a very
> >>> user friendly format at the moment, but if it would be of interest I
> >>> could try to commit some time to it, if anyone would find it useful?
> >>>
> >>> All the best,
> >>>
> >>> Ben Palmer
> >>>
> >
> > _______________________________________________
> > Q-e-developers mailing list
> > Q-e-developers at qe-forge.org
> > http://qe-forge.org/mailman/listinfo/q-e-developers
>
> *********************************************************
>   William D. Parker              phone: +1 (630) 252-3388
>   Argonne Scholar
>   Argonne Leadership Computing Facility
>   Building 240, Office 1-D.26
>   Argonne National Laboratory
>   9700 S. Cass Ave.
>   Argonne, IL 60439
>   U.S.A.
> *********************************************************
>
>
>
>
>
>
>
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20130612/5a7020e7/attachment.html>