Reference Functions read_lammps

read_lammps

read_lammps(filepath, mol_type, debug_print=False)

Read Lammps file and creates a Molecule object based on mol_type argument.

Parameters:

• filepath (str) –

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

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

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

Returns:

• ABCMolecule | XYZMolecule –

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