Atomic Simulation Environment for Python


Directory list:

VersionDescription
3.6.0.2515 ASE 3.6.0
3.7.1.3184 ASE 3.7.1

Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

The ASE installations are generally maintained by Peter Larsson.

Description

“The Atomic Simulation Environment (ASE) is the common part of the simulation tools developed at CAMd. ASE provides Python modules for manipulating atoms, analyzing simulations, visualization etc.”

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.

https://wiki.fysik.dtu.dk/ase/index.html

How to use

Load an NSC Python module, and then the ASE module. E.g.:

module load python/2.7.4-snic-1 ase/3.7.1
python

ASE should new be available from the Python command prompt. But please note that some of the external calculators need extra configuration to work from ASE. You need to check the ASE documentation for more information on how to configure these.

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.