grogupy.io.save_magnopy

grogupy.io.save_magnopy(builder: Builder, path: str, magnetic_moment: str = 'total', precision: None | int = None, comments: bool = True) → None

Creates a magnopy input file based on a path.

It does not create the folder structure if the path is invalid. It saves to the outfile.

Parameters

builder: Builder

The system that we want to save

path: str

Output path

magnetic_moment: str, optional

It switches the used magnetic moment in the output, can be ‘total’ for the whole atom or atoms involved in the magnetic entity or ‘local’ if we only use the part of the mulliken projections that are exactly on the magnetic entity, which may be just a subshell of the atom, by default ‘total’

precision: Union[None, int], optional

The precision of the magnetic parameters in the output, if None everything is written, by default None

comments: bool, optional

Wether to add comments in the beginning of file, by default True