[Q-e-developers] Input GUI

[William Parker]

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
>>> 
> 
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*********************************************************
  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.
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