A collection of standalone utility scripts for lammps.
This includes lattice generators, lattice converters and example lammps input scripts.

This code requires Python to run. Currently Python 3.6+ should work, but I have only tested on version 3.10.

Clone the repository to a directory of your choice:

 git clone https://github.com/Kenny-Jolley/LAMMPS_UTILITIES.git

To be able to use the scripts from the command line from anywhere, you will need to add the script directories to your path. e.g. if you created a git directory in your home directory, add these lines for a tcsh shell:

.tcshrc:

setenv PATH ${PATH}:$HOME/git/LAMMPS_UTILITIES/utilities
setenv PATH ${PATH}:$HOME/git/LAMMPS_UTILITIES/carbon/graphite/scripts

Or for bash:

.bashrc:

export PATH=$PATH:$HOME/git/LAMMPS_UTILITIES/utilities
export PATH=$PATH:$HOME/git/LAMMPS_UTILITIES/carbon/graphite/scripts

To make sure the python scripts executable, run:

chmod +x lammps_*

The scripts can be called directly and passed options on the command line, or imported into other scripts.

For example: lammps_gen_graphite_airebo.py
This function simply generates a graphite lattice with the lattice parameters set to the relaxed values using the AIREBO potential.

The utilities folder contains scripts for setting up lammps and manipulating the lammps input and output files.

This folder contains scripts for setting up carbon systems.

This folder contains scripts for generating initial random lattices for borosilicate and sodium borosilicate systems.

This folder contains a collection of input scripts for simple molecular dynamics simulations.