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:
- Download this code base. Notice that raw data are typically not included in the git-history and may need to be downloaded independently.
- 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.