pele.potentials.lammps_potential_python

pele.potentials.lammps_potential_python.prepare_lammps()

Source

def prepare_lammps(lmp: lammps) -> None:

set up a LAMMPS instance for use as a pele potential

pele passes coordinates and gradients in LAMMPS’s local atom order, so that order must not change: turn off LAMMPS’s spatial sorting of atoms, and require a single MPI rank (with more, each rank holds only its own atoms). Rebuild neighbor lists whenever needed, since a minimizer can move atoms arbitrarily far between calls.