:py:mod:`aiida_sssp_workflow.workflows.convergence.base`
========================================================

.. py:module:: aiida_sssp_workflow.workflows.convergence.base

.. autoapi-nested-parse::

   The base convergence WorkChain



Module Contents
---------------

Classes
~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain




Attributes
~~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.base.CreateEvaluateWorkChain
   aiida_sssp_workflow.workflows.convergence.base.OptimizationWorkChain
   aiida_sssp_workflow.workflows.convergence.base.UpfData
   aiida_sssp_workflow.workflows.convergence.base.PARA_ECUTWFC_LIST
   aiida_sssp_workflow.workflows.convergence.base.PARA_ECUTRHO_LIST


.. py:data:: CreateEvaluateWorkChain
   

   

.. py:data:: OptimizationWorkChain
   

   

.. py:data:: UpfData
   

   

.. py:data:: PARA_ECUTWFC_LIST
   

   

.. py:data:: PARA_ECUTRHO_LIST
   

   

.. py:class:: BaseConvergenceWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)

   Bases: :py:obj:`aiida.engine.WorkChain`

   Meta WorkChain to run convergence test

   .. py:attribute:: __metaclass__
      

      

   .. py:attribute:: _TOLERANCE
      :annotation: = 0.1

      

   .. py:attribute:: _CONV_THR_CONV
      :annotation: = 0.1

      

   .. py:attribute:: _CONV_WINDOW
      :annotation: = 3

      

   .. py:method:: define(cls, spec)
      :classmethod:

      Define the process specification.


   .. py:method:: _get_protocol(self)

      Load and read protocol from faml file to a verbose dict


   .. py:method:: setup_protocol(self)
      :abstractmethod:

      For different convergence sub-workflow implement only needed parameters
      from protocol.


   .. py:method:: get_create_process(self)
      :abstractmethod:

      the create process


   .. py:method:: get_evaluate_process(self)
      :abstractmethod:

      the evaluate process


   .. py:method:: get_parsed_results(self) -> Dict[str, str]
      :abstractmethod:

      Defined the return values will be recorded in output_parameters
      This method return a dict with keys as name of results and values as
      the unit of corresponding results.
      The results are read from the evaluate helper function defined in `get_evaluate_process`.


   .. py:method:: get_converge_y(self) -> Tuple[str, Tuple[str, str]]
      :abstractmethod:

      The name of value in the output of evaluate process, use in as the
      convergence value.
      The first element of tuple is the name of the value and the second is
      a tuple of (<description>, <unit>).


   .. py:method:: init_step(self)

      A empty initial step which customized by user


   .. py:method:: final_step(self)

      A empty final step which customized by user


   .. py:method:: setup(self)

      setup


   .. py:method:: validate_structure(self)

      validate structure


   .. py:method:: run_ref(self)

      Running the calculation for the reference point
      hard code to 200Ry at the moment


   .. py:method:: get_create_process_inputs(self) -> Dict[str, Any]
      :abstractmethod:

      The inputs used to running the create workflow
      Normally the corresponding property evaluation workflow.


   .. py:method:: get_evaluate_process_inputs(self) -> Dict[str, Any]
      :abstractmethod:

      The inputs used to running the evaluate workflow
      Including inputs not passed from the previous create workflow
      Normally the reference value of `run_ref` step.


   .. py:method:: get_output_input_mapping(self) -> aiida.orm.Dict
      :abstractmethod:

      return output_input_mapping from create workflow to
      evaluate workflow


   .. py:method:: run_all(self)

      Running the calculation for other points


   .. py:method:: results(self)

      doc