LAMMPS plugin for AiiDA
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aiida_lammps minor details Dec 11, 2018
examples
.gitignore
.travis.yml
LICENSE
MANIFEST.in
README.md
setup.json
setup.py

README.md

Build Status

AiiDA LAMMPS plugin

This a LAMMPS plugin for AiiDA. This plugin contains 4 code types:

  • lammps.forces: Atomic forces calculation
  • lammps.md: Molecular dynamics calculation
  • lammps.optimize: Crystal structure optimization
  • lammps.combinate: DynaPhoPy calculation using LAMMPS MD trajectory

Note: lammps.combinate requires aiida-phonopy (https://github.com/abelcarreras/aiida-phonopy) plugin to work DynaPhoPy can be found in: https://github.com/abelcarreras/aiida-phonopy

Currently supported Potentials

  • EAM
  • Lennad Jones
  • Tersoff
  • ReaxFF

Examples

Some test calculations are found in the folder /examples