VMD-L Mailing List

From: Rob (spamrefuse_at_yahoo.com)
Date: Tue Dec 15 2009 - 21:47:08 CST

Hello,

I'm working on a VMD plugin for the abinit software (www.abinit.org).

A preliminary version is here:
  http://skku.homeip.net/lahaye/vmd/abinitplugin.c

It can read geometry (*_GEO) and charge density (*_DEN) files,
although the latter has not bee tested for spin polarized data.

It CANNOT read the general input (*.in) and output (*.out) files,
because the abinit syntax is far to flexible to be able to read all
different ways of inputting variables.

It automatically reads the subsequent timesteps if the
geometric input file contains a number (i.e. it increments the
number in the filename and opens that one next, until it gets
a non-existing filename).

Some stuff is not implemented yet and certainly there are
unexpected bugs.....
So it's not ready yet for official release, but I welcome
"preview testing".

---------------------------

Few comments:
1. Concerning volumetric data:
   Is it still not possible to read volumetric data as timesteps?

2. The plugin.filename_extension automagically puts a dot
   inbetween the star and the list given here.
   This is very inconvenient when one wants to get a list of
   files which do not have dots in it (like abinit!).
   This should really be changed to become more general!

Regards,
Rob.