Simple scripting examples.

*NOTE: There seem to be some issues with the underlying code in
       some systems (apparently including some with 64-bit architectures)

All the examples use the "server interface" with FIFO pipes. Once launched
with a special option, Siesta listens from the end of one of these
pipes, waiting for a geometry. When it receives one it computes the
energy, forces, and stresses, and goes back to listen. The details are hidden
in a set of Python classes.

client_h2o.py:  Simple one-point calculation for an H2O molecule.
ase_relax.py :  Uses the "calculator" concept, as introduced by the CAMPOS team
		in their ASE enviroment,  and one of the ASE modules for
		"quenched molecular dynamics relaxation".
bond.py      :  Computes and plots the energy of a water molecule as a function
                of the bond length.

(The pseudopotentials are obtained from the internet. If you do not
have a working connection you will have to modify the scripts.)

REQUIREMENTS:

A working python installation.

Numeric 
(http://sourceforge.net/project/showfiles.php?group_id=1369&package_id=1351)

ScientificPython 
(http://dirac.cnrs-orleans.fr/plone/software/scientificpython/)

Campos ASE package (https://wiki.fysik.dtu.dk/ase)

Optionally, the Gnuplot python package (gnuplot-py.sourceforge.net).


The Siesta-specific bits are in subdirectory "Siesta" in this
directory. It is an evolving package, and the interfaces are not fixed yet.