Talk on Wednesday at 14:30

Atomic Simulation Recipes

Morten Gjerding
Technical University of Denmark, Denmark

Slides (pdf)

Atomic Simulation Recipes [1] (ASR) is a new Python package that implements recipes for performing standard tasks using ASE without having to write scripts. The possibility of scripting makes ASE very powerful since it means that behaviour can be customized to perform exactly the task that is needed. In practice however, users find themselves having a set of scripts for standard tasks like relaxing structures, calculating electronic and phonon bandstructures that they use without customization every time they have to perform one of these tasks and the possibility of scripting is often not necessary. ASR standardizes and collects these scripts into a Python package such that users only have to script when customizations are needed. Thus ASR can be regarded as a high level interface to ASE for users that just want to use ASE without bothering with writing scripts. Additionally ASR implements features for marking some recipes as dependencies of other recipes and automatically creates a command line interface to all recipes.