schrodinger.application.mopac.mopac_parser module

Command line parsing for the MOPAC backend.

class schrodinger.application.mopac.mopac_parser.MethodOptionAction(option_strings, method_synonyms, valid_methods, **kwargs)

Bases: argparse.Action

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

__init__(option_strings, method_synonyms, valid_methods, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

__call__(parser, namespace, values, option_string=None)

Call self as a function.

__class__

alias of builtins.type

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.mopac.mopac_parser', '__doc__': '\n Modified argparse Action object that allows for upper or\n lower-case specification of string options, including synonyms\n ', '__init__': <function MethodOptionAction.__init__>, '__call__': <function MethodOptionAction.__call__>})

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.mopac.mopac_parser'

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__()

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__weakref__

list of weak references to the object (if defined)

schrodinger.application.mopac.mopac_parser.index_of_flag_in_args(flag, args)

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

Parameters:

• args (list) – cmdline arguments
• args – cmdline arguments

Returns:

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

schrodinger.application.mopac.mopac_parser.parse_args(args)

Parse “$SCHRODINGER/run semi_emp.py” commandline invocation.

Parameters:args (list) – cmdline arguments Return parsed_args:  parsed cmdline arguments