Package schrodinger :: Package application :: Package mopac :: Module mopac_parser

Module mopac_parser

Command line parsing for the MOPAC backend.

Classes

MethodOptionAction
Modified argparse Action object that allows for upper or lower-case specification of string options, including synonyms

Functions

_add_options(mopac_version, parser)
Populate the parser with cmdline options.

_check_parsed_args(parsed_args)
Check for user errors/conflicts in the parsed arguments.

_set_jobname(args, parsed_args)
Create a sensible default jobname from input file names.

_get_mopac_version(args)
Return MOPAC version to are use based on cmdline invocation

index_of_flag_in_args(flag, args)
Look for flag in list of cmdline arguments, allowing for abbreviations.

parse_args(args)
Parse "$SCHRODINGER/run semi_emp.py" commandline invocation.

Variables

NOJOBID_DEFAULT = False
hash(x)

WAIT_DEFAULT = False
hash(x)

JOBNAME_FLAG = '-jobname'

JOBNAME_DEFAULT = None
hash(x)

GEOPT_DEFAULT = True
hash(x)

GRIDEXT_DEFAULT = None
hash(x)

GRIDRES_DEFAULT = None
hash(x)

PLOTMO_DEFAULT = None
hash(x)

MOPAC_DEFAULT_VERSION = '-MOPAC71'

__package__ = 'schrodinger.application.mopac'

Function Details

Create a sensible default jobname from input file names.

Parameters:

Return MOPAC version to are use based on cmdline invocation

Parameters:

Look for flag in list of cmdline arguments, allowing for abbreviations. e.g. '-jobname' will pick up '-j'.

Parameters:

Returns:

index of flag in list of arguments, or None if not found.

Parse "$SCHRODINGER/run semi_emp.py" commandline invocation.

Parameters: