schrodinger.application.mopac.mopac

Class MopacAPI

object --+ | MopacAPI

This class is an API for the MOPAC backend.

Instance Methods

__init__(self, args=[])
x.__init__(...) initializes x; see help(type(x)) for signature

_setup_parallel_environment(self)
Set up parallel environment defaults

parse_args(self, args)
Parse the command line arguments and return a tuple of (options, arguments).

get_launcher(self, method=None, geopt=True, settings=None, keywords='')
Get a StructureLauncher object to launch a MOPAC backend with a Structure object.

run_structure(self, structure, jobname=None, method=None, geopt=True, kwdict=None, keywords='', tmpdir='', input_file=False, save_output_file=False, scratch_cleanup='remove')
Run a MOPAC calculation on an input structure.

run_mop_file(self, inputfile, jobname=None, tmpdir='', save_output_file=False, scratch_cleanup='remove')
Run a MOPAC job from an existing MOPAC input file in a scratch directory and clean up afterwards.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

init(self, args=`[]`)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

args (list) - cmdline arguments

Overrides: object.__init__

parse_args(self, args)

Parse the command line arguments and return a tuple of (options, arguments).

Parameters:

args (list) - cmdline arguments

run_structure(self, structure, jobname=None, method=None, geopt=True, kwdict=None, keywords=`''`, tmpdir=`''`, input_file=False, save_output_file=False, scratch_cleanup=`'remove'`)

Run a MOPAC calculation on an input structure.

Returns:: A MopacResults object.

run_mop_file(self, inputfile, jobname=None, tmpdir=`''`, save_output_file=False, scratch_cleanup=`'remove'`)

Run a MOPAC job from an existing MOPAC input file in a scratch directory and clean up afterwards.

Parameters:

inputfile (str) - A MOPAC input file.
jobname (str) - An alternate jobname. If None, the jobname will be determined by the function get_mopac_jobname().
tmpdir (str) - A directory in which a scratch directory based on the inputfile name will be created.
save_output_file (bool) - If True, copy the output file from the scratch dir back to the starting directory.
scratch_cleanup (enum) - If REMOVE, simply remove the scratch dir at the end of the job; if ZIP, create a zip file of the scratch directory contents; if SAVE, do no cleanup.

Returns:

A MopacResults object.

Class MopacAPI

__init__(self, args=[]) (Constructor)

parse_args(self, args)

run_structure(self, structure, jobname=None, method=None, geopt=True, kwdict=None, keywords='', tmpdir='', input_file=False, save_output_file=False, scratch_cleanup='remove')

run_mop_file(self, inputfile, jobname=None, tmpdir='', save_output_file=False, scratch_cleanup='remove')

init(self, args=`[]`)
(Constructor)

run_structure(self, structure, jobname=None, method=None, geopt=True, kwdict=None, keywords=`''`, tmpdir=`''`, input_file=False, save_output_file=False, scratch_cleanup=`'remove'`)

run_mop_file(self, inputfile, jobname=None, tmpdir=`''`, save_output_file=False, scratch_cleanup=`'remove'`)