Using the Atomic Simulation Environment on NREL HPC Systems
ASE on Peregrine
The Atomic Simulation Environment version 3.7.1 is installed as part of the EPEL module. First load the EPEL module via
module load epel
This module provides both Python 2.6.6, and ASE. To use ASE within a Python environment, you can load the top-level module,
> import ase
where the ">" denotes an interactive Python shell. ASE is however a complex package, and most users may want to import specific functionality. For examples, tutorials, and documentation of the package, see the external ASE page.