ASE

Overview

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.

Versions 3.16.2, 3.13.0 & 3.11.0 are installed on the CSF.

Restrictions on use

This software is open source so all CSF users may access it. Please ensure you cite your usage of the software in any publications or results as per the ASE FAQ.

Set up procedure

To access the software you must first load the modulefile:

module load apps/gcc/python-packages/anaconda3-5.1.0/ase/3.16.2
module load apps/gcc/ase/3.13.0
module load apps/gcc/ase/3.11.0

Note: this will automatically load anaconda python for you.

Running the application

Please do not run ASE on the login node. Jobs should be submitted to the compute nodes via batch.

Batch job submission

Please write a job submission script and use qsub to submit it to the system.

Further info

• ASE website