Scripts

Scripts organised into various categories.

Installation

Move this repo to ~/.local/scripts and the following command to your shell rc file:

export PATH="$(find "$HOME/.local/scripts" -type d | grep -v "^.$\|.git\|pycache" | tr '\n' ':' | sed 's/:$//'):$PATH"

Chem scripts

• Faciltating LAMMPS, Gromacs, OpenMM file creation for classical and polarisable molecular dynamics
• Analysis scripts, written to be file agnostic through the MDAnalysis and MDTraj python libraries, with specific scripts for desalination-type simulations
• Scripts to process FMO PIEDA and Psi4 SAPT calculations, along with polarisabilities for polarisable MD
• quick plotting via gnuplot
• various other utilities related to comp chem, for example converting GAMESS output into a molden-compatible format

Supercomps

• Scripts that work with the SLURM and PBS job schedulers

Utils

• Various shell scripts / python utility functions
• Unicode character selection via fzf (useful for Alacritty)