Ase

Z MetaCentrum
Skočit na navigaci Skočit na vyhledávání

Description

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.

License

Public

Usage

Upcoming modulesystem change alert!

Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.

You can test the new version now by adding a line

source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules

to your script before loading a module. Then, you can list all versions of ase and load default version of ase as

module avail ase/ # list available modules
module load ase   # load (default) module


If you wish to keep up to the current system, it is still possible. Simply list all modules by

module avail ase

and choose explicit version you want to use.

Documentation

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