uf3.forcefield.lammps.batch_relax

batch_relax(geometries, lmpcmds, atom_types=None, names=None)

Convenience function for batch relaxation of geometries.

Parameters

• geometries (list) – list of ase.Atoms objects to evaluate.

• lmpcmds (list) – list of lammps commands to run (strings).

• atom_types (dict) – dictionary of atomic_symbol :lammps_atom_type pairs, e.g. {'Cu':1} to bind copper to lammps atom type 1. If <None>, autocreated by assigning lammps atom types in order that they appear in the first used atoms object.

• names (list) – optional list of identifiers.