pwtools.io.write_lammps

pwtools.io.write_lammps(filename, struct, symbolsbasename='lmp.struct.symbols')[source]

Write Structure object to lammps format. That file can be read in a lammps input file by read_data. Write file lmp.struct.symbols with atom symbols.

Parameters:

  • filename (str) – name of file to write

  • symbolsbasename (str, optional) – file for atom symbols

  • struct (Structure)

References

ase.calculators.lammpsrun (ASE 3.8).