Interactive Phonon Dispersion Curve

Create an interactive dispersion curve for an FCC crystal using LAMMPS, Python, and Bokeh. Useful for studying the effect of pressure (or another parameter) on the normal modes.

Requirements

• A valid LAMMPS installation with fix-phonon enabled
• Python
• Bokeh

Output

The project creates a standalone web page that lets the user explore the change in the dispersion curve as a function of pressure

Installation

git clone https://github.com/jorox/dispapp.git
cd disp_app
mkdir workspace
./main.sh

main.sh

The project source files are under ./src in two folders

• lammps
• python

The first holds the input file needed by LAMMPS to run the simulation. It only requires a data file and a map file to work. These can be generated using the python module developed for this task

pylmp

A python wrapper to use the modules for pre and post processing

mdlib.fixphonon

The fixphonon submodule has been tested using the CuPhonon data provided by LAMMPS

Documentation

To build the documentation for the project

cd doc
make clean
sphinx-apidoc -f -o source/ ../../src/python
make html