Module semiemp

Classes

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SemiEmpStage
Stage for running semi-empirical jobs.

Variables

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__doc__ = ...

STATUS_NOT_STARTED = "NOT STARTED"

STATUS_PREPARING_INPUTS = "PREPARING INPUT FILES"

STATUS_SETTING_UP = "SETTING UP JOBS"

STATUS_RUNNING_JOBS = "RUNNING JOBS"

STATUS_PROCESSING_FILES = "PROCESSING FILES"

STATUS_COMPLETE = "COMPLETE"

Variables Details

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doc

Value:

"""
Stage for running semi-empirical jobs.

Input structure file - maestro file of one or more ligands (it does no
t
                       yet have an QM/MM mode for processing complexes
).

...