This repository contains scripts for the simulation of hydrogen roaming in photo-excited ammonia.
initial_distribution.jl: Contains routines for different dynamics methods, each of which takes a Dictionary of parameters.
full_simulation.jl: Defines a dictionary of simulation parameters (or parameter screenings) and can be given arguments to run certain sub-jobs in the simulation defined here. This is what you will want to launch using SLURM.
jobscipt_slurm.sh: Example submission script for a larger simulation on Taskfarm.
analysis_functions.jl: Old script, contains some functions useful for analysis that might be broken by now.
Project.toml, Manifest.toml: These define the Julia environment required to use the Julia scripts included in the package.
Activate the environment in a Julia Terminal using ]activate $FOLDER_WITH_PROJECT_TOML_IN_IT.
Then download and precompile all necessary packages with instantiate.
You may need to rm AmmoniaSingletsModel and re-install it with add $GIT_REPO_LINK.
Make sure you have the NQCRegistry installed or NQCDynamics and associated packages will not be found.