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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Felix Mayr, M.Sc.
research assistant
Technical University of Munich
Department of Electrical and Computer Engineering
Simulation of Nanosystems for Energy Conversion
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
