LAMMPSCalculator
================

.. currentmodule:: narupatools.lammps.calculator

.. autoclass:: LAMMPSCalculator

   .. rubric:: Inheritance

   .. inheritance-diagram:: LAMMPSCalculator
      :parts: 1

   

   
   .. rubric:: Methods

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

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

   
   

   
   
   .. rubric:: Attributes

   .. autosummary::
   
      ~LAMMPSCalculator.default_parameters
      ~LAMMPSCalculator.directory
      ~LAMMPSCalculator.discard_results_on_any_change
      ~LAMMPSCalculator.ignored_changes
      ~LAMMPSCalculator.implemented_properties
      ~LAMMPSCalculator.label
      ~LAMMPSCalculator.simulation

   
   .. autoattribute:: LAMMPSCalculator.default_parameters
   .. autoattribute:: LAMMPSCalculator.directory
   .. autoattribute:: LAMMPSCalculator.discard_results_on_any_change
   .. autoattribute:: LAMMPSCalculator.ignored_changes
   .. autoattribute:: LAMMPSCalculator.implemented_properties
   .. autoattribute:: LAMMPSCalculator.label
   .. autoattribute:: LAMMPSCalculator.simulation