API Documentation
=================

**QMMM**

.. currentmodule:: qmhub

.. automodule:: conf

.. automodule:: engine

.. autoclass:: QMMM

   .. automethod:: __init__
   .. automethod:: setup_simulation
   .. automethod:: load_simulation
   .. automethod:: build_model
   .. automethod:: add_engine
   .. automethod:: return_results
   

**Atoms**

.. currentmodule:: qmhub.atoms

.. automodule:: conf

.. automodule:: engine

.. autoclass:: Atoms

   .. automethod:: __init__
   .. automethod:: new
   .. automethod:: from_atoms
   
   
**Simulation**

.. currentmodule:: qmhub.simulation

.. automodule:: conf

.. automodule:: engine

.. autoclass:: Simulation

   .. automethod:: __init__
   .. automethod:: add_engine
   .. automethod:: _get_energy
   .. automethod:: _get_energy_gradient
   

**Model**

.. currentmodule:: qmhub.model

.. automodule:: conf

.. automodule:: engine

.. autoclass:: Model

   .. automethod:: __init__
   .. automethod:: get_result


**Engine**

.. currentmodule:: qmhub.engine

.. automodule:: conf

.. automodule:: engine

.. autoclass:: Engine

   .. automethod:: __init__
   .. automethod:: add_engine

**System**

.. currentmodule:: qmhub.system

.. automodule:: conf

.. automodule:: engine

.. autoclass:: System

   .. automethod:: __init__
   .. automethod:: wrap_positions