:py:mod:`aiida_lammps.calculations.raw`
=======================================

.. py:module:: aiida_lammps.calculations.raw

.. autoapi-nested-parse::

   Plugin with minimal interface to run LAMMPS.



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

Classes
~~~~~~~

.. autoapisummary::

   aiida_lammps.calculations.raw.LammpsRawCalculation




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


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

   Plugin with minimal interface to run LAMMPS.

   .. py:attribute:: FILENAME_INPUT
      :value: 'input.in'

      

   .. py:attribute:: FILENAME_OUTPUT
      :value: 'lammps.out'

      

   .. py:method:: define(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:: validate_inputs(value, ctx)
      :classmethod:

      Validate the top-level inputs namespace.


   .. py:method:: _validate_settings(value, ctx) -> Union[str, None]
      :classmethod:

      Validate the ``settings`` input.


   .. py:method:: prepare_for_submission(folder: aiida.common.folders.Folder) -> aiida.common.datastructures.CalcInfo

      Prepare the calculation for submission.

      :param folder: A temporary folder on the local file system.
      :returns: A :class:`aiida.common.datastructures.CalcInfo` instance.