NQCD / AnalyzingIESH

Scripts and data supporting the research presented in "Efficient implementation and performance analysis of the Independent Electron Surface Hopping method for dynamics at metal surfaces".

AnalyzingIESH

This code base is using the Julia Language and DrWatson to make a reproducible scientific project named

AnalyzingIESH

The scripts, data and figures support the research presented in "Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces".

It is authored by James Gardner.

To (locally) reproduce this project, do the following:

0. Download this code base. Notice that raw data are typically not included in the git-history and may need to be downloaded independently.
1. Open a Julia console and do:

   julia> ]
   pkg> registry add https://github.com/NQCD/NQCRegistry
   pkg> registry add https://github.com/jamesgardner1421/JamesRegistry
   pkg> add DrWatson
   pkg> activate path/to/this/project
   pkg> instantiate
   

This will install all necessary packages for you to be able to run the scripts and everything should work out of the box, including correctly finding local paths.