schrodinger.application.mopac.mopac_launchers module

This module contains the class for launching MOPAC jobs

class schrodinger.application.mopac.mopac_launchers.MopacLauncherMain(energy_only: bool = False)

Bases: object

This is the API for executing the backend of the currently supported version of MOPAC as an external binary.

MOPAC_EXEC = 'MOPAC2016.exe'
__init__(energy_only: bool = False)
Parameters:

energy_only – parse only energies from the MOPAC jobs.

property default_method
property valid_methods
property method_synonyms
property extra_keywords
property results
write_mop_file(cts: list[Structure], mopfile: str, method: str = 'RM1', geopt: bool = True, keywords: str = '', plotMO: int | None = None, gridres: float | None = None, gridext: float | None = None)

Write a new .mop MOPAC input file based on a list of Structure objects and input keywords and settings to be applied to all structures.

Parameters:

  • cts – Structures to use in writing the file.

  • mopfile – name of .mop file to write (eg - infile.mop)

  • method – The semi-empirical method to use for the calculation.

  • geopt – If True, find the minimum energy geometry.

  • keywords – Space-separated keywords to use in MOPAC input file.

  • plotMO – Plot <n> MOs around the HOMO/LUMO gap.

  • gridres – Grid resolution for plots.

  • gridext – Grid size beyond the nuclei.

run(mopfile: str, structs: list[Structure] | None = None) → tuple[list[bool], list[Structure]]

Run a MOPAC calculation in the local directory with a .mop input file and parse the output for data which are stored in Structures. Uses the optional list of Structure instances if given, otherwise the Structure instances are created using information from parsing.

Support for multiple structures in the input file is provided. It is important that the number of jobs in the input file matches the number of structures in the “structures” argument, as structure properties will be updated assuming a 1:1 mapping.

Parameters:

  • mopfile – name of .mop input file (eg - infile.mop)

  • structs – Optional Structure objects to store parsed data in

Return status:

status of job for each structure in the .mop input file

Return updated_sts:

Structures containing parsed data