pwtools.lammps.struct_str

pwtools.lammps.struct_str(struct)

Convert Structure object to lammps format.

The returned string can be written to a file and read in a lammps input file by read_data.

Parameters:

struct (Structure) –

Returns:

str

Return type:

string

References

ase.calculators.lammpsrun (ASE 3.8).