uf3.forcefield.lammps

This module provides the UFLammps class for evaluating energies, forces, stresses, and other properties using the ASE Calculator protocol.

Note: only pair interactions (degree = 2) are currently supported.

Functions

batch_relax	Convenience function for batch relaxation of geometries.
batched_energy_and_forces	Convenience function for batched evaluation of geometries.
export_tabulated_potential	Export tabulated pair potential for use with LAMMPS pair_style "table".
write_lammps_data	Wrapper for ase.io.lammpsdata.write_lammps_data().

Classes

UFLammps

ASE Calculator extending ASE.lammpslib with relaxation, elastic constants, and phonon properties.