schrodinger.application.mopac.structure_launchers module

Currently, we assume this code is universal for all versions of MOPAC we support. i.e. on adding a support for a future MOPAC release, it should not be necessary to (substantially) modify this module.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.mopac.structure_launchers.StructureLauncher(mopac_launcher, method, minimize=True, settings=None, keywords='')

Bases: object

A class for running MOPAC calculations on a Structure object. Typically, this should not be instantiated manually, but instead used via the MopacAPI class using the get_launcher() method etc.

CHARGE = 'CHARGE'
MMOK = 'MMOK'
NOMM = 'NOMM'
delKeyword(key)

Delete the keyword from the keywords specification and the kwdict dictionary.

getValue(key)

Get the value for the provided keyword, whether it was provided a key/value pair or in a MOPAC keywords string. Note that if the keyword and value are specified as part of the keywords string, the value is always returned as a string.

If the keyword is specified but has no value, True is returned.

Raise a KeyError if the keyword isn’t defined.

hasKeyword(keyword)

If the given keyword was set in the constructor keywords string or as a key in the kwdict dictionary, return True, otherwise return False.

run(structure, jobname=None, input_file=False, tmpdir='', scratch_cleanup='remove', save_output_file=False)

Run a MOPAC calculation on the provided structure given the object’s current settings.

setKeyword(key, value=True, raise_conflicts=False)

Set the MOPAC keyword to the provided value. If the keyword doesn’t take a value, use True. The keyword will be stored as uppercase regardless of the argument case.

Parameters:raise_conflicts – If True, raise an exception when conflicting keywords are detected. Otherwise, have the current keyword take precedence.
write(structure, filename)

Write a MOPAC input file based on the current keyword argument settings and the provided Structure object.

Parameters:
exception schrodinger.application.mopac.structure_launchers.StructureLauncherError

Bases: exceptions.Exception