:py:mod:`aiida_lammps.workflows.molecular_dynamics`
===================================================

.. py:module:: aiida_lammps.workflows.molecular_dynamics

.. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics
   :allowtitles:

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

Classes
~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`LammpsMDWorkChain <aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain>`
     - .. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain
          :summary:

API
~~~

.. py:class:: LammpsMDWorkChain(inputs: dict | None = None, logger: logging.Logger | None = None, runner: aiida.engine.runners.Runner | None = None, enable_persistence: bool = True)
   :canonical: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain

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

   .. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.__init__

   .. py:method:: define(spec)
      :canonical: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.define
      :classmethod:

      .. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.define

   .. py:method:: setup()
      :canonical: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.setup

      .. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.setup

   .. py:method:: run_md()
      :canonical: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.run_md

      .. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.run_md

   .. py:method:: results()
      :canonical: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.results

      .. autodoc2-docstring:: aiida_lammps.workflows.molecular_dynamics.LammpsMDWorkChain.results