schrodinger.application.mopac.mopac_launchers module¶
This module contains classes for launching different MOPAC versions.
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exception
schrodinger.application.mopac.mopac_launchers.
MopacLicenseError
¶ Bases:
Exception
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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class
schrodinger.application.mopac.mopac_launchers.
MopacLauncher
¶ Bases:
object
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:
- MopacLauncher71 - launches a customized open source Mopac 7.1
- MopacLauncherMain - launches the currently supported version of Mopac
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default_method
¶
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valid_methods
¶
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method_synonyms
¶
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extra_keywords
¶
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results
¶
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run
(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 Return type: MopacResults object
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write_mop_file
(cts, mopfile, method=None, geopt=True, keywords='', plotMO=None, gridres=None, gridext=None)¶ Write a new .mop MOPAC input file based on a list of Structure objects and input keywords and settings to be applied to all structures.
Parameters: - cts (list of schrodinger.structure.Structure) – structures 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.
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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class
schrodinger.application.mopac.mopac_launchers.
MopacLauncher71
¶ Bases:
schrodinger.application.mopac.mopac_launchers.MopacLauncher
This is the API for executing the MOPAC7.1 backend compiled from source, where we link to a shared library.
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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default_method
¶
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valid_methods
¶
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method_synonyms
¶
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extra_keywords
¶
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results
¶
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write_mop_file
(cts, mopfile, method='MNDO', geopt=True, keywords='', plotMO=None, gridres=None, gridext=None)¶ Write a new .mop MOPAC input file based on a list of Structure objects and input keywords and settings to be applied to all structures.
Parameters: - cts (list of schrodinger.structure.Structure) – structures 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.
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run
(inputfile, structure=None)¶ Run a MOPAC calculation in the local directory with a .mop input file. The optional Structure object is updated with the output data. Return a MopacResults object.
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class
schrodinger.application.mopac.mopac_launchers.
MopacLauncherMain
¶ Bases:
schrodinger.application.mopac.mopac_launchers.MopacLauncher
This is the API for executing the backend of the currently supported version of MOPAC as an external binary.
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MOPAC_EXEC
= 'MOPAC2016.exe'¶
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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default_method
¶
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valid_methods
¶
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method_synonyms
¶
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extra_keywords
¶
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results
¶
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write_mop_file
(cts, mopfile, method='RM1', geopt=True, keywords='', plotMO=None, gridres=None, gridext=None)¶ Write a new .mop MOPAC input file based on a list of Structure objects and input keywords and settings to be applied to all structures.
Parameters: - cts (list of schrodinger.structure.Structure) – Structures 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.
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run
(inputfile, structure=None)¶ Run a MOPAC calculation in the local directory with a .mop input file. The optional Structure object is updated with the output data. Return a MopacResults object.
Parameters: inputfile (str) – name of .mop input file (without suffix)
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schrodinger.application.mopac.mopac_launchers.
get_mopac_launcher
(version)¶ Return a MopacLauncher object for the requested MOPAC version.
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schrodinger.application.mopac.mopac_launchers.
get_mopac_results_instance
(version)¶ Return a MopacResults object for the requested MOPAC version.