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2017-2 Schrodinger Python API
Package schrodinger :: Package application :: Package mopac :: Module mopac_launchers :: Class MopacLauncher
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Class MopacLauncher

object --+
         |
        MopacLauncher
Known Subclasses:

This abstract base class (ABC) is designed to guide developers writing
code to support future MOPAC releases.
It shouldn't be instantiated.

The intention is that a new release will require a new MopacLauncher
subclass and this ABC documents the required interface to be automatically
compliant with the legacy code.

There are currently two subclasses:
    (1) MopacLauncher71
    (2) MopacLauncher2012
Nested Classes [hide private]
  __metaclass__
Metaclass for defining Abstract Base Classes (ABCs).
Instance Methods [hide private]
MopacResults object
run(self, inputfile, structure=None)
Run a MOPAC calculation in the local directory.
 
write_mop_file(self, ct, mopfile, method=None, geopt=True, keywords='', plotMO=None, gridres=None, gridext=None)
Write a new .mop MOPAC input file based on a Structure object and input keywords and settings.

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

Class Variables [hide private]
  __abstractmethods__ = frozenset(['default_method', 'extra_keyw...
  _abc_cache = <_weakrefset.WeakSet object at 0x7f1a13113790>
  _abc_negative_cache = <_weakrefset.WeakSet object at 0x7f1a131...
  _abc_negative_cache_version = 32
  _abc_registry = <_weakrefset.WeakSet object at 0x7f1a131136d0>
Properties [hide private]
  default_method
  valid_methods
  method_synonyms
  extra_keywords
  results

Inherited from object: __class__

Method Details [hide private]

run(self, inputfile, structure=None)

 

Run a MOPAC calculation in the local directory. The optional Structure object is updated with the output data.

Parameters:
  • inputfile (str) - name of MOPAC .mop input file
Returns: MopacResults object
Decorators:
  • @abc.abstractmethod

write_mop_file(self, ct, mopfile, method=None, geopt=True, keywords='', plotMO=None, gridres=None, gridext=None)

 

Write a new .mop MOPAC input file based on a Structure object and input keywords and settings.

Parameters:
  • ct (schrodinger.structure.Structure) - The structure to use in writing the file.
  • mopfile (str) - name of .mop file to write.
  • method (str) - The semi-empirical method to use for the calculation.
  • geopt (bool) - If True, find the minimum energy geometry.
  • keywords (str) - Space-separated keywords to use in MOPAC input file.
  • plotMO (int) - Plot <n> MOs around the HOMO/LUMO gap.
  • gridres (float) - Grid resolution for plots.
  • gridext (float) - Grid size beyond the nuclei.
Decorators:
  • @abc.abstractmethod

Class Variable Details [hide private]

__abstractmethods__

Value:
frozenset(['default_method',
           'extra_keywords',
           'method_synonyms',
           'results',
           'run',
           'valid_methods',
           'write_mop_file'])

_abc_negative_cache

Value:
<_weakrefset.WeakSet object at 0x7f1a13113810>

Property Details [hide private]

default_method

Get Method:
unreachable.default_method(self)

valid_methods

Get Method:
unreachable.valid_methods(self)

method_synonyms

Get Method:
unreachable.method_synonyms(self)

extra_keywords

Get Method:
unreachable.extra_keywords(self)

results

Get Method:
unreachable.results(self)

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2017-2 Schrodinger Python API
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