.. _api-engines:

pyretis.engines package
=======================

.. automodule:: pyretis.engines

The engine classes re-exported here (e.g. :py:class:`.MDEngine`,
:py:class:`.ExternalMDEngine`, :py:class:`.GromacsEngine`) are documented on
their respective module pages listed below. The package itself also provides
the following engine-selection helpers:

.. autofunction:: pyretis.engines.engine_factory

.. autofunction:: pyretis.engines.get_engine_class

.. autofunction:: pyretis.engines.resolve_engine_class

.. autofunction:: pyretis.engines.get_default_units

List of submodules
------------------

* :ref:`pyretis.engines.cp2k <api-engines-cp2k>`
* :ref:`pyretis.engines.cp2k_steps <api-engines-cp2k-steps>`
* :ref:`pyretis.engines.engine <api-engines-engine>`
* :ref:`pyretis.engines.external <api-engines-external>`
* :ref:`pyretis.engines.gromacs <api-engines-gromacs>`
* :ref:`pyretis.engines.gromacs_steps <api-engines-gromacs-steps>`
* :ref:`pyretis.engines.internal <api-engines-internal>`
* :ref:`pyretis.engines.lammps <api-engines-lammps>`
* :ref:`pyretis.engines.lammps_steps <api-engines-lammps-steps>`
* :ref:`pyretis.engines.openmm <api-engines-openmm>`
* :ref:`pyretis.engines.ams <api-engines-ams>`
* :ref:`pyretis.engines.ase <api-engines-ase>`
* :ref:`pyretis.engines.factory <api-engines-factory>`
* :ref:`pyretis.engines.turtlemd <api-engines-turtlemd>`

.. _api-engines-cp2k:

pyretis.engines.cp2k module
---------------------------

.. automodule:: pyretis.engines.cp2k
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-cp2k-steps:

pyretis.engines.cp2k_steps module
---------------------------------

.. automodule:: pyretis.engines.cp2k_steps
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-engine:

pyretis.engines.engine module
-----------------------------

.. automodule:: pyretis.engines.engine
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-external:

pyretis.engines.external module
-------------------------------

.. automodule:: pyretis.engines.external
    :members:
    :private-members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-gromacs:

pyretis.engines.gromacs module
------------------------------

.. automodule:: pyretis.engines.gromacs
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-gromacs-steps:

pyretis.engines.gromacs_steps module
------------------------------------

.. automodule:: pyretis.engines.gromacs_steps
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-internal:

pyretis.engines.internal module
-------------------------------

.. automodule:: pyretis.engines.internal
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-lammps:

pyretis.engines.lammps module
-----------------------------

.. automodule:: pyretis.engines.lammps
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-lammps-steps:

pyretis.engines.lammps_steps module
-----------------------------------

.. automodule:: pyretis.engines.lammps_steps
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-openmm:

pyretis.engines.openmm module
-----------------------------

.. automodule:: pyretis.engines.openmm
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-ams:

pyretis.engines.ams module
--------------------------

.. automodule:: pyretis.engines.ams
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-ase:

pyretis.engines.ase module
--------------------------

.. automodule:: pyretis.engines.ase
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-factory:

pyretis.engines.factory module
------------------------------

.. automodule:: pyretis.engines.factory
    :members:
    :undoc-members:
    :show-inheritance:

.. _api-engines-turtlemd:

pyretis.engines.turtlemd module
-------------------------------

.. automodule:: pyretis.engines.turtlemd
    :members:
    :undoc-members:
    :show-inheritance: