Atomic Simulation Environment 18.104.22.16884
Level of support
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 firstname.lastname@example.org for further information.
The source code for this version of ASE was downloaded from the ASE home page on 2013–05–20.
New features in this version:
- Interfaces for Mopac, NWChem and Gaussian.
- Global optimization through “minima hopping” method.
- Changes in calculator API.
You can read the full release notes for all versions of ASE here.
How to use
The module for ASE 3.7.1 is called “ase/3.7.1”. Load it together with an NSC Python module.
module load python/2.7.4-snic-1 ase/3.7.1
This will set up ASE to work within Python.