LAMMPS-GUI Documentation

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About LAMMPS-GUI

LAMMPS-GUI is a graphical text editor with syntax highlighting, auto-completion, inline help, and indentation support for LAMMPS input files. It is programmed using the Qt Framework and customized for running, monitoring, and visualizing LAMMPS simulations. It calls LAMMPS directly using the LAMMPS library interface instead of launching an external LAMMPS executable. Therefore it can retrieve and display information from LAMMPS while it is running and immediately display visualizations created by a dump image command in the input.

The primary motivation for implementing LAMMPS-GUI is to facilitate teaching LAMMPS to beginners using only LAMMPS-GUI and to have a consistent behavior across major platforms like Linux, macOS, and Windows. This way one can focus on teaching LAMMPS and avoid having to spent time explaining different tools (for editing inputs, plotting graphs, visualizing systems) on the different platforms. Also, LAMMPS-GUI is fully integrated with a collection of LAMMPS tutorials.

Many of the features in LAMMPS-GUI are useful beyond working on tutorials. For instance, it can streamline the process of prototyping new simulation projects or debugging misbehaving simulations.

LAMMPS-GUI is Copyright (c) 2023 - 2025, Axel Kohlmeyer, and distributed under the terms of the GNU public license version 2 or later (GPLv2+)

About this document

This document contains the documentation of LAMMPS-GUI and how to compile, install, use, configure, and modify it. Suggestions for new features and reports of bugs are always welcome. You can use the the same channels as for LAMMPS itself for that purpose or submit bug reports or pull requests in the LAMMPS-GUI GitHub repository

This document describes LAMMPS-GUI version 1.8.4.

Test Status of the development branch:

Compile with Qt 5.15LTS Compile with Qt 6.x CodeQL Code Analysis Build Documentation in HTML

Citing LAMMPS-GUI

There is currently no citation specifically describing LAMMPS-GUI, but an introduction to LAMMPS-GUI is included in the following publication in LiveCoMS for the LAMMPS tutorials that are linked from LAMMPS-GUI, so the suggestion is to cite that publication for now:

Gravelle, S., Alvares, C. M. S., Gissinger, J. R., & Kohlmeyer, A. (2025). A Set of Tutorials for the LAMMPS Simulation Package [Article v1.0]. Living Journal of Computational Molecular Science, 6(1), 3027. https://doi.org/10.33011/livecoms.6.1.3037

or in BibTeX format:

@article{lammps_tutorials_2025,
  author={Gravelle, Simon and Alvares, Cecilia M. S. and Gissinger, Jacob R. and Kohlmeyer, Axel},
  title={A Set of Tutorials for the {LAMMPS} Simulation Package [Article v1.0]},
  journal={Living Journal of Computational Molecular Science},
  pages={3027},
  volume={6},
  number={1},
  year={2025},
  month={Sep.},
  url={https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e3037},
  DOI={10.33011/livecoms.6.1.3037}
}

User’s Guide

Programmer’s Guide

This guide provides documentation for developers who want to understand the internals of LAMMPS-GUI or contribute to its development.

AI Generated Content

The initial version of the Programmer’s Guide section was created by a GitHub Copilot Coding Agent and not everything has been carefully checked yet. It is therefore possible that it contains errors where the LLM has misinterpreted the LAMMPS-GUI source code. If you spot any such errors or inconsistencies, please submit a bug report to point them out or a pull request with corrections.