schrodinger.application.xtb.output module

class schrodinger.application.xtb.output.XTBOutput(output: Optional[Union[pathlib.Path, str]], structure: Optional[Union[schrodinger.structure._structure.Structure, pathlib.Path, str]], opt_file: Optional[Union[pathlib.Path, str]] = None, charge_file: Optional[Union[pathlib.Path, str]] = None)

Bases: object

UNKNOWN = 0

OK = 1

SPLAT = 2

__init__(output: Optional[Union[pathlib.Path, str]], structure: Optional[Union[schrodinger.structure._structure.Structure, pathlib.Path, str]], opt_file: Optional[Union[pathlib.Path, str]] = None, charge_file: Optional[Union[pathlib.Path, str]] = None)

Class for collecting results from xTB calculations.

Parameters

• output – Main xTB log file name.

• opt_file – SDF output containing optimized geometry

• charge_file – File containing computed charges

• structure – Initial structure object (or file) to be updated with parsed properties