[Q-e-developers] Input GUI

[Ben Palmer]

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



> 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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