Input Output#

autode.input_output.atoms_to_xyz_file(atoms: Collection[Atom], filename: str, title_line: str = '', append: bool = False)#

Print a standard .xyz file from a list of atoms

Parameters:

title_line – Second line of the xyz file, can be blank
append – Do or don’t append to this file. With append=False filename will be overwritten if it already exists

autode.input_output.attrs_from_xyz_title_line(filename: str) → StringDict#

autode.input_output.xyz_file_to_atoms(filename: str) → Atoms#

From a .xyz file get a list of autode atoms

Raises:: (autode.exceptions.XYZfileWrongFormat) – If the file is the wrong format
Returns:: Atoms
Return type:: (autode.atoms.Atoms)

autode.input_output.xyz_file_to_molecules(filename: str) → Sequence[Molecule]#

From a .xyz file containing potentially more than a single molecule return a list of molecules from it.

Input Output