pyvibdmc.simulation_utilities.potential_manager
===============================================

.. py:module:: pyvibdmc.simulation_utilities.potential_manager


Classes
-------

.. autoapisummary::

   pyvibdmc.simulation_utilities.potential_manager.Potential
   pyvibdmc.simulation_utilities.potential_manager.Potential_NoMP
   pyvibdmc.simulation_utilities.potential_manager.NN_Potential
   pyvibdmc.simulation_utilities.potential_manager.Potential_Direct


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

.. py:class:: Potential(potential_function, potential_directory, python_file, num_cores=1, pass_timestep=False, pot_kwargs=None)

   A potential handler that is able to call python functions that
   call .so files, either generated by f2py or loaded in by ctypes.
   :param potential_function: The name of a python function (user specified) that will take in a n x m x 3 stack of geometries and return a 1D numpy array filled with potential values in hartrees.
   :type potential_function: str
   :param potential_dir: The *absolute path* to the directory that contains the .so file and .py file. If it"s a python function, then just the absolute path to your .py file.
   :type: str
   :param num_cores: Will create a pool of <num_cores> processes using Python"s multiprocessing module. This should never be larger than the number of processors on the machine this code is run.
   :type: int


   .. py:attribute:: potential_function


   .. py:attribute:: python_file


   .. py:attribute:: potential_directory


   .. py:attribute:: num_cores
      :value: 1



   .. py:attribute:: pass_timestep
      :value: False



   .. py:attribute:: pot_kwargs
      :value: None



   .. py:property:: pool

      Returns the potential manager's pool so that it can be used internally with Imp Samp or with the user elsewhere


   .. py:method:: getpot(cds, timeit=False)

      Uses the potential function we got to call potential
      :param cds: A stack of geometries (nxmx3, n=num_geoms;m=num_atoms;3=x,y,z) whose energies we need
      :type cds: np.ndarray
      :param timeit: The logger telling the potential manager whether or not to time the potential call
      :type timeit: bool



   .. py:method:: mp_close()


.. py:class:: Potential_NoMP(potential_function, potential_directory, python_file, pass_timestep=False, ch_dir=False, pot_kwargs=None)

   Version of Potential where no multiprocessing is included. As such, it does not leave a worker in the potential
   directory of interest. If you need to cd into the directory to call a potential (for example, the potential
   loads in a file using a relative path or something), then use ch_dir=True. Not the default since it is
   computationally inefficient to cd during each potential call when not necessary.


   .. py:attribute:: potential_function


   .. py:attribute:: python_file


   .. py:attribute:: pass_timestep
      :value: False



   .. py:attribute:: potential_directory


   .. py:attribute:: pot_kwargs
      :value: None



   .. py:attribute:: ch_dir
      :value: False



   .. py:method:: getpot(cds, timeit=False)

      Uses the potential function we got to call potential
      :param cds: A stack of geometries (nxmx3, n=num_geoms;m=num_atoms;3=x,y,z) whose energies we need
      :type cds: np.ndarray
      :param timeit: The logger telling the potential manager whether or not to time the potential call
      :type timeit: bool



.. py:class:: NN_Potential(potential_function, potential_directory, python_file, model, ch_dir=False, pot_kwargs=None, pass_timestep=False)

   Bases: :py:obj:`Potential_NoMP`


   Subclass of Potential_NoMP, where a model argument is provided for convenience


   .. py:attribute:: model


   .. py:attribute:: ch_dir
      :value: False



   .. py:attribute:: pot_kwargs
      :value: None



   .. py:method:: getpot(cds, timeit=False)

      Subclass of Potential_NoMP, but with an explicit argument passed for the NN model for convenience.



.. py:class:: Potential_Direct(potential_function, pot_kwargs=None, pass_timestep=False)

   Version of Potential where the actual Python function is passed rather than
   being imported from an external file. At the request of Mark.


   .. py:attribute:: potential_function


   .. py:attribute:: pot_kwargs
      :value: None



   .. py:attribute:: pass_timestep
      :value: False



   .. py:method:: getpot(cds, timeit=False)