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README.md

LAMMPS Workshop 2023

As part of the LAMMPS Workshop 2023 @jan-janssen gave a contributed talk on parameter studies for interatomic potentials using LAMMPS and pyiron as well as a pyiron tutorial.

Overview

This repository provides the supplementary material for the tutorial, consisting of a tutorial website as well as an interactive mybinder environment.

The tutorial is divided into two parts:

  • Part one covers the basics of running a LAMMPS simulation with pyiron. Github, Website
  • Part two covers the up-scaling of an existing simulation protocol. Github, Website

For questions and feedback either use the LAMMPS workshop slack or post them directly here on Github in the issues category.

Local installation

While the interactive mybinder environment provides the easiest way to test pyiron directly in your webbrowser. It is also possible to install pyiron locally. To follow the tutorial we recommend to use the conda package manager an install the following packages:

conda install -c conda-forge pyiron_atomistics=0.3.1 lammps nglview=3.0.6

The pyiron_atomistics package installs pyiron for atomistic simulation codes, the lammps package install a lammps version compatible to the pyiron installation. You can also link pyiron to an existing LAMMPS installation as explained in the documentation still for the tutorial it is recommended to install LAMMPS via conda. Finally, the last package to install is nglview which is used inside pyiron to visalize atomistic structures inside the jupyter notebooks.