OpenMMCalculator
================

.. currentmodule:: narupatools.ase.openmm.calculator

.. autoclass:: OpenMMCalculator

   .. rubric:: Inheritance

   .. inheritance-diagram:: OpenMMCalculator
      :parts: 1

   

   
   .. rubric:: Methods

   .. autosummary::
      :nosignatures:
   
      ~OpenMMCalculator.__init__
      ~OpenMMCalculator.band_structure
      ~OpenMMCalculator.calculate
      ~OpenMMCalculator.calculate_numerical_forces
      ~OpenMMCalculator.calculate_numerical_stress
      ~OpenMMCalculator.calculate_properties
      ~OpenMMCalculator.calculation_required
      ~OpenMMCalculator.check_state
      ~OpenMMCalculator.export_properties
      ~OpenMMCalculator.get_atoms
      ~OpenMMCalculator.get_charges
      ~OpenMMCalculator.get_default_parameters
      ~OpenMMCalculator.get_dipole_moment
      ~OpenMMCalculator.get_forces
      ~OpenMMCalculator.get_magnetic_moment
      ~OpenMMCalculator.get_magnetic_moments
      ~OpenMMCalculator.get_potential_energies
      ~OpenMMCalculator.get_potential_energy
      ~OpenMMCalculator.get_property
      ~OpenMMCalculator.get_stress
      ~OpenMMCalculator.get_stresses
      ~OpenMMCalculator.read
      ~OpenMMCalculator.read_atoms
      ~OpenMMCalculator.reset
      ~OpenMMCalculator.set
      ~OpenMMCalculator.set_atoms
      ~OpenMMCalculator.set_label
      ~OpenMMCalculator.todict

   
   .. automethod:: OpenMMCalculator.__init__
   .. automethod:: OpenMMCalculator.band_structure
   .. automethod:: OpenMMCalculator.calculate
   .. automethod:: OpenMMCalculator.calculate_numerical_forces
   .. automethod:: OpenMMCalculator.calculate_numerical_stress
   .. automethod:: OpenMMCalculator.calculate_properties
   .. automethod:: OpenMMCalculator.calculation_required
   .. automethod:: OpenMMCalculator.check_state
   .. automethod:: OpenMMCalculator.export_properties
   .. automethod:: OpenMMCalculator.get_atoms
   .. automethod:: OpenMMCalculator.get_charges
   .. automethod:: OpenMMCalculator.get_default_parameters
   .. automethod:: OpenMMCalculator.get_dipole_moment
   .. automethod:: OpenMMCalculator.get_forces
   .. automethod:: OpenMMCalculator.get_magnetic_moment
   .. automethod:: OpenMMCalculator.get_magnetic_moments
   .. automethod:: OpenMMCalculator.get_potential_energies
   .. automethod:: OpenMMCalculator.get_potential_energy
   .. automethod:: OpenMMCalculator.get_property
   .. automethod:: OpenMMCalculator.get_stress
   .. automethod:: OpenMMCalculator.get_stresses
   .. automethod:: OpenMMCalculator.read
   .. automethod:: OpenMMCalculator.read_atoms
   .. automethod:: OpenMMCalculator.reset
   .. automethod:: OpenMMCalculator.set
   .. automethod:: OpenMMCalculator.set_atoms
   .. automethod:: OpenMMCalculator.set_label
   .. automethod:: OpenMMCalculator.todict

   
   

   
   
   .. rubric:: Attributes

   .. autosummary::
   
      ~OpenMMCalculator.default_parameters
      ~OpenMMCalculator.directory
      ~OpenMMCalculator.discard_results_on_any_change
      ~OpenMMCalculator.ignored_changes
      ~OpenMMCalculator.implemented_properties
      ~OpenMMCalculator.label

   
   .. autoattribute:: OpenMMCalculator.default_parameters
   .. autoattribute:: OpenMMCalculator.directory
   .. autoattribute:: OpenMMCalculator.discard_results_on_any_change
   .. autoattribute:: OpenMMCalculator.ignored_changes
   .. autoattribute:: OpenMMCalculator.implemented_properties
   .. autoattribute:: OpenMMCalculator.label