AiiDA LAMMPS Plugin

A LAMMPS plugin for the AiiDA framework.

This plugin currently contains 4 code types:

  • lammps.forces: Atomic single-point forces calculation

  • lammps.optimize: Crystal structure optimization

  • lammps.md: Molecular dynamics calculation

  • lammps.combinate: DynaPhoPy calculation using LAMMPS MD trajectory (currently untested)

Getting Started

To install from PyPI:

pip install aiida-lammps