The ASE installations are generally maintained by Peter Larsson.
“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.
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.
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.