Atomic Simulation Environment (ASE) Installations on Tetralith & Sigma

“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.

How to use

Load the ASE module, for instance:

module load ASE/3.22.1-hpc1-python

note that you need to load an appropriate python module for its use, e.g.:

module load Python/3.10.4-env-hpc1-gcc-2022a-eb

Simple example

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.