High-Level Project Summary
We have developed a Proof of Concept, showing how the Molecular Dynamics simulation software LAMMPS could be integrated with a Python GUI. More specifically, our code allows the user to run a MD simulation directly from the GUI, having specified the parameters of the simulation.
Link to Project "Demo"
Link to Final Project
Detailed Project Description
This project uses Python 3.8 to build and display the GUI, to write the input script and to run the simulation through LAMMPS. An attempt with Docker was made to generate an image of the software, so that it can be used in a Windows system without the necessity of installing external packages, but unfortunately this hasn't worked so far.
A serial executable of LAMMPS was integrated into the app, so that the user can run the MD simulations from within the GUI.
Space Agency Data
We haven't used any space agencies' open data for this project.
Hackathon Journey
We have learned a lot about app development and GUIs through this project. This challenge has led us to investigate tools such as Docker, for containerisation, and Tkinter (a Python package) that can be used to design a GUI.
References
- Python 3.8: https://www.python.org/downloads/release/python-380/
- Tkinter: https://docs.python.org/3/library/tkinter.html
- LAMMPS: https://www.lammps.org/
Tags
#software #MaterialsScience
Global Judging
This project has been submitted for consideration during the Judging process.