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alchemlyb.workflows.base.rst

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The base workflow

.. automodule:: alchemlyb.workflows.base

The :class:`alchemlyb.workflows.base.WorkflowBase` class provides a basic API template for the workflow development. The workflow should be able to run in an automatic fashion.

>>> from alchemlyb.workflows.base import WorkflowBase
>>> workflow = WorkflowBase(units='kT', software='Gromacs', T=298,
    out='./', *args, **kwargs)
>>> workflow.run(*args, **kwargs)

Three main functions are provided such that the workflow could be run in a step-by-step fashion.

>>> from alchemlyb.workflows.base import WorkflowBase
>>> workflow = WorkflowBase(units='kT', software='Gromacs', T=298,
    out='./', *args, **kwargs)
>>> workflow.read(*args, **kwargs)
>>> workflow.preprocess(*args, **kwargs)
>>> workflow.estimate(*args, **kwargs)
>>> workflow.check_convergence(*args, **kwargs)
>>> workflow.plot(*args, **kwargs)

API Reference

.. currentmodule:: alchemlyb.workflows.base


.. autoclass:: alchemlyb.workflows.base.WorkflowBase
    :members:
    :inherited-members: