.. file:pysic

.. _pysic:



============
Pysic module
============

.. file:pysic - description

.. _pysic - description:



Pysic is an object based calculator for atomistic many-body interactions. It is controlled via several classes such as :class:`~pysic.calculator.Pysic`, which defines a calculator 
for the `ASE`_ simulation environment [#]_, and :class:`~pysic.interactions.local.Potential`, which defines
potentials to be used by for calculating atomic interactions.

.. _ASE: https://wiki.fysik.dtu.dk/ase/

.. [#] ASE: Comput. Sci. Eng., Vol. 4, 56-66, 2002; https://wiki.fysik.dtu.dk/ase/

.. file:pysic - autogenerated

.. _pysic - autogenerated:




Classes of the pysic module
---------------------------

.. toctree::
   :maxdepth: 2

   pysic class
   potential class
   productpotential class
   coulombsummation class
   coordinator class
   bondorderparameters class
   compoundpotential class
   chargerelaxation class
   hybridcalculator class
   subsystem class
   interaction class
   fastneighborlist class
   coremirror class



List of methods
---------------
 
Below is a list of methods in :mod:`~pysic`.
 
 
Potential and bond order factor inquiry
_______________________________________
 
 
- :meth:`~pysic.list_potentials`
- :meth:`~pysic.list_valid_potentials`
- :meth:`~pysic.is_potential`
- :meth:`~pysic.is_valid_potential`
- :meth:`~pysic.list_bond_order_factors`
- :meth:`~pysic.list_valid_bond_order_factors`
- :meth:`~pysic.is_bond_order_factor`
- :meth:`~pysic.is_valid_bond_order_factor`
- :meth:`~pysic.number_of_targets`
- :meth:`~pysic.number_of_parameters`
- :meth:`~pysic.names_of_parameters`
- :meth:`~pysic.index_of_parameter`
- :meth:`~pysic.descriptions_of_parameters`
- :meth:`~pysic.description_of_potential` 
 
Charge relaxation inquiry
_________________________

- :meth:`~pysic.is_valid_charge_relaxation`
- :meth:`~pysic.is_charge_relaxation`

Message Parsing Interface
_________________________
 
- :meth:`~pysic.finish_mpi`
- :meth:`~pysic.get_number_of_cpus`
- :meth:`~pysic.get_cpu_id`
 
 
Functions of the pysic module
-----------------------------

The module defines a group of functions to directly access the Fortran core for
information on available potentials.

.. automodule:: pysic
   :members: list_potentials, list_valid_potentials, is_potential,
          is_charge_relaxation, is_valid_charge_relaxation,
   	     is_valid_potential, list_bond_order_factors, 
	     list_valid_bond_order_factors, is_bond_order_factor,
   	     is_valid_bond_order_factor, number_of_targets,
   	     number_of_parameters, names_of_parameters, index_of_parameter,
	     descriptions_of_parameters, description_of_potential,
	     finish_mpi, get_number_of_cpus, get_cpu_id