[QE-users] Best way to batch process xsf files

[Felix Mayr]

Hey Chris,
I'm not sure, if you've solved your problem yet, but I guess it's 
possible with ASE 
https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html#plotting-iso-surfaces-with-mayavi 
(provided you've got a working installation of VTK+mayavi and you 
probably need to change a bit for offscreen-rendering). I also wrote 
some python code to read in the (malformatted ;)) QE-xsf-files and 
convert them to VTK datastructures. Additionally I have some really 
horrible (thought I'd write some meta-programming based code to make the 
vtk-module more pythonic...) code using VTK to do batch rendering of xsf 
files (which might have some dependencies to the hard to install and 
somehow deprecated tk-binding of VTK...).

TL;DR: my code is really groce, but if you have a working installation 
of VTK 8.1+ for Python (I also have easybuild+spack-files for that...) 
including the ability to do offscreen-rendering (and ideally running the 
TK-bindings), I might have some solution for you.

Best
Felix

On 8/6/19 10:07 AM, Christoph Wolf wrote:
> Dear all,
> 
> I have been using XCrySDen for years now and I find it very convenient for
> most cases but sometimes I would like to just render a bunch of xsf files
> (molecular orbitals) by orienting the cell in a way, setting an Isovalue
> and then writing out raster images. Ideally this can be done remotely
> (because the xsf files are large and opening them remotely is a hassle) and
> without display. I do not see how xcrysden can be used to do that, is there
> any better tool out there?
> 
> Thanks for your help in advance!
> 
> Best,
> Chris
> 
> 
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-- 
Felix Mayr, M.Sc.
research assistant

Technical University of Munich
Department of Electrical and Computer Engineering
Simulation of Nanosystems for Energy Conversion