"The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations."
Among other things, ASE is used by the GPAW program, but it can also be used independently to set up and run Abinit, Castep, Elk, Siesta, VASP calculations in a programmatic way.
Load the ASE module, for instance the latest version:
note that you need to load an appropriate python module for its use, e.g.:
If you want something simple to test ASE, try this:
from ase import atoms from ase.lattice.surface import fcc111 slab = fcc111('Cu', size=(2,2,2), vacuum=10.0) slab.get_positions()
This should print coordinates of 2x2x2 slab with 10 ang vacuum layer.