:py:mod:`aiida_ase.calculations.ase`
====================================

.. py:module:: aiida_ase.calculations.ase

.. autoapi-nested-parse::

   `CalcJob` implementation that can be used to wrap around the ASE calculators.



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

Classes
~~~~~~~

.. autoapisummary::

   aiida_ase.calculations.ase.AseCalculation



Functions
~~~~~~~~~

.. autoapisummary::

   aiida_ase.calculations.ase.get_calculator_impstr
   aiida_ase.calculations.ase.get_optimizer_impstr
   aiida_ase.calculations.ase.convert_the_getters
   aiida_ase.calculations.ase.convert_the_args



Attributes
~~~~~~~~~~

.. autoapisummary::

   aiida_ase.calculations.ase.Dict
   aiida_ase.calculations.ase.StructureData
   aiida_ase.calculations.ase.KpointsData


.. py:data:: Dict
   

   

.. py:data:: StructureData
   

   

.. py:data:: KpointsData
   

   

.. py:class:: AseCalculation(*args, **kwargs)

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

   `CalcJob` implementation that can be used to wrap around the ASE calculators.

   .. py:attribute:: _default_parser
      :annotation: = ase.ase

      

   .. py:attribute:: _INPUT_FILE_NAME
      :annotation: = aiida_script.py

      

   .. py:attribute:: _OUTPUT_FILE_NAME
      :annotation: = results.json

      

   .. py:attribute:: _TXT_OUTPUT_FILE_NAME
      :annotation: = aiida.out

      

   .. py:attribute:: _input_aseatoms
      :annotation: = aiida_atoms.json

      

   .. py:attribute:: _output_aseatoms
      :annotation: = aiida_out_atoms.json

      

   .. py:attribute:: _OPTIMIZER_FILE_NAME
      :annotation: = aiida_optimizer.log

      

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

      Define the process specification, including its inputs, outputs and known exit codes.

      Ports are added to the `metadata` input namespace (inherited from the base Process),
      and a `code` input Port, a `remote_folder` output Port and retrieved folder output Port
      are added.

      :param spec: the calculation job process spec to define.


   .. py:method:: prepare_for_submission(self, folder)

      This method is called prior to job submission with a set of calculation input nodes.

      The inputs will be validated and sanitized, after which the necessary input files will be written to disk in a
      temporary folder. A CalcInfo instance will be returned that contains lists of files that need to be copied to
      the remote machine before job submission, as well as file lists that are to be retrieved after job completion.

      :param folder: an aiida.common.folders.Folder to temporarily write files on disk
      :returns: CalcInfo instance



.. py:function:: get_calculator_impstr(calculator_name)

   Returns the import string for the calculator


.. py:function:: get_optimizer_impstr(optimizer_name)

   Returns the import string for the optimizer


.. py:function:: convert_the_getters(getters)

   A function used to prepare the arguments of calculator and atoms getter methods


.. py:function:: convert_the_args(raw_args)

   Function used to convert the arguments of methods