High-throughput Calculations & Data Quality¶
Thursday, 14:30 – 18:30¶
The Atomic Simulation Environment and genetic algorithms¶
This tutorial gives an introduction to the genetic algorithm (GA) in the Atomic Simulation Environment (ASE) and how it can be used to facilitate high-throughput calculations. In the tutorial we will determine the convex hull of a binary metal slab and in the process get to know different variants of the GA, so that afterwards we will know how to best setup the GA for an optimization problem with a large phase space.
In order to run the tutorial in the computer lab, you need to run the following command on the command line:
$ export PYTHONPATH=/users/ext/nomad20/.local/lib/python3.4/site-packages:$PYTHONPATH
Then download and unzip this archive.
You then need to run the jupyter notebook pointing to the notebook in the folder you unzipped:
$ jupyter-notebook ga_convex_hull_ase.ipynb