uf3.forcefield.lammps.write_lammps_data

write_lammps_data(filename: str, geom: ase.atoms.Atoms, element_list: List, **kwargs)

Wrapper for ase.io.lammpsdata.write_lammps_data().

Parameters

• filename (str) – path to lammps data.

• geom (ase.Atoms) – configuration of interest.

• element_list (list) – list of element symbols.