/SurfaceScatteringMQC

Scripts and data supporting the research presented in "Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic scattering of molecules on metal surfaces".

Primary LanguageJulia

SurfaceScatteringMQC

DOI

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

SurfaceScatteringMQC

The scripts, data, and figures support the research presented in "Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic scattering of molecules on metal surfaces".

It is authored by James Gardner.

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

  1. Download this code base. Notice that raw data are typically not included in the git-history and may need to be downloaded independently.
  2. 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 # install globally, for using `quickactivate`
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.