[ase-users] Pure python ASE viewer

[Noam Bernstein]

Just a question for ASE users - is there any interest in a purely python viewer of ASE atomic configurations that can do prettier output than the ase-gui, but doesn't rely on a whole separate program such as rasmol, avogadro, etc)?

The basic idea is to use vtk to do reasonably pretty (shaded, lighting, but not ray-traced) balls and sticks for atoms/bonds, and isosurfaces (e.g. using the ase.io VASP CHGCAR reader).  The GUI mostly lets you rotate and pick with the mouse, but anything more complex is done with a command line (using readline for command history and argparse for self-documenting command syntax).  It can also support arbitrary resolution rendering and movie creation (internally piping into ffmpeg).  I’ve been very happy with vtk’s capabilities, which make it surprisingly easy to do things that are pretty complex (e.g. that arbitrary resolution rendering, or slices through volumetric data), so it feels like this could be a tool that would support a wide range of additional features.  Using python also means that there’s the possibility of running fairly arbitrary ase functions on the atoms structures from the command line.

I’m working on such a tool for myself, and am just wondering how much interest there would be for me to release it in some form.  If you think it would be useful (or have a well formed opinion on why it’s not likely to be an improvement over some existing tool that I missed), I’d be interested to find out.

							Noam