Reference Functions generate_lammps

generate_lammps

generate_lammps(filepath, x, y, z, mol_type, compress_species_line=False)

Reads POSCAR file and generates a supercell for a lammps input file.

Parameters:

• filepath (str) –

  Filename (if in current working directory) or absolute path or os.path.join(os.getcwd(),'filename.xyz')

• x (int >= 1) –

  Amount in the x direction the structure will be multiplied by.

• y (int >= 1) –

  Amount in the y direction the structure will be multiplied by.

• z (int >= 1) –

  Amount in the z direction the structure will be multiplied by.

• mol_type ("{'XYZMolecule' or 'ABCMolecule-direct' or 'ABCMolecule-cartesian'}") –

  What kinda of molecule object you want it to save as.

• compress_species_line (bool default False, default: False ) –

  If you want to decompress the species line into smallest length possible.

Returns:

• ABCMolecule | XYZMolecule –

  ABCMolecule object if mol_type = 'ABCMolecule-direct' or 'ABCMolecule-cartesian' and XYZMoelcule object if mol_type = 'XYZMolecule'.