We provide an experimental python scripting framework built on top of the
'Atomic Simulation Environment' (see https://wiki.fysik.dtu.dk/ase2)
NOTE: You need "ASE version 2", not the new version 3.

There are objects implementing the "Siesta as server" feature, and
also hooks for file-oriented-communication usage.

The scripts

h2o.py
bond.py
client.py
ase.py
ase_relax.py
ase_newton.py
ase_verlet.py

perform Siesta calculations (calling the program directly or
using it as a server). Their interface to Siesta is implemented
in modules in the Siesta directory.

The script eggbox_checker.py is useful to diagnose the eggbox effect.

The script simplex_optim.py is a crude driver for a basis set
optimization (better to use Util/Optimizer)

Please note that the location of the Siesta executable must
be specified in the scripts at this point.

Directory scripts/ contains some general-purpose utilities.

Users can create their own scripts to customize the "outer geometry loop"
in Siesta, or to perform various repetitive calculations in compact form.

Note that the interfaces in this framework are still evolving and are
subject to change.

Suggestions for improvements can be sent to Alberto Garcia
(albertog@icmab.es)