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Atomic Simulation Environment Course


Atomic Simulation Environment Course

This minicourse is a practical introduction to the Atomic Simulation Environment (ASE) and scientific Python scripting.

May 22nd – May 31st, 2017

From: 8h to 19h


ASE is a free, open-source Python library offering a scripting environment for atomistic simulations with electronic structure codes or force fields. The goal of ASE is to facilitate the everyday work with atomistic computations, taking advantage of the powerful scientific libraries and expressive syntax of Python.

The course will introduce the basic scientific libraries Numpy, Scipy and Matplotlib, and the functionality offered by ASE like structure optimizations and molecular dynamics, including complex algorithms like global optimization or saddle-point searches.  We will be able to automate tasks or even script our own algorithms that call external codes like NWChem or Abinit through ASE’s external calculator interfaces.

More information at  https://wiki.fysik.dtu.dk/ase/


Free Registration


  Program of the course