ase\_uhal.committee\_calculators.MACEHALCalculator
==================================================

.. currentmodule:: ase_uhal.committee_calculators

.. autoclass:: MACEHALCalculator

   
   .. automethod:: __init__
   .. automethod:: resample_committee
   .. automethod:: select_structure
   .. automethod:: sync
   .. automethod:: get_descriptor_energy
   .. automethod:: get_descriptor_forces
   .. automethod:: get_descriptor_stress
   .. automethod:: get_committee_energies
   .. automethod:: get_committee_forces
   .. automethod:: get_committee_stresses
   .. automethod:: get_bias_energy
   .. automethod:: get_bias_forces
   .. automethod:: get_bias_stress

   
   .. rubric:: Methods

   .. autosummary::
   
      ~MACEHALCalculator.__init__
      ~MACEHALCalculator.band_structure
      ~MACEHALCalculator.calculate
      ~MACEHALCalculator.calculate_numerical_forces
      ~MACEHALCalculator.calculate_numerical_stress
      ~MACEHALCalculator.calculate_properties
      ~MACEHALCalculator.calculation_required
      ~MACEHALCalculator.check_state
      ~MACEHALCalculator.export_properties
      ~MACEHALCalculator.get_atoms
      ~MACEHALCalculator.get_bias_energy
      ~MACEHALCalculator.get_bias_forces
      ~MACEHALCalculator.get_bias_stress
      ~MACEHALCalculator.get_charges
      ~MACEHALCalculator.get_committee_energies
      ~MACEHALCalculator.get_committee_forces
      ~MACEHALCalculator.get_committee_stresses
      ~MACEHALCalculator.get_default_parameters
      ~MACEHALCalculator.get_descriptor_energy
      ~MACEHALCalculator.get_descriptor_forces
      ~MACEHALCalculator.get_descriptor_stress
      ~MACEHALCalculator.get_dipole_moment
      ~MACEHALCalculator.get_forces
      ~MACEHALCalculator.get_magnetic_moment
      ~MACEHALCalculator.get_magnetic_moments
      ~MACEHALCalculator.get_potential_energies
      ~MACEHALCalculator.get_potential_energy
      ~MACEHALCalculator.get_property
      ~MACEHALCalculator.get_stress
      ~MACEHALCalculator.get_stresses
      ~MACEHALCalculator.read
      ~MACEHALCalculator.read_atoms
      ~MACEHALCalculator.resample_committee
      ~MACEHALCalculator.reset
      ~MACEHALCalculator.select_structure
      ~MACEHALCalculator.set
      ~MACEHALCalculator.set_label
      ~MACEHALCalculator.sync
      ~MACEHALCalculator.todict
   
   

   
   
   .. rubric:: Attributes

   .. autosummary::
   
      ~MACEHALCalculator.default_parameters
      ~MACEHALCalculator.directory
      ~MACEHALCalculator.discard_results_on_any_change
      ~MACEHALCalculator.energy_weight
      ~MACEHALCalculator.forces_weight
      ~MACEHALCalculator.ignored_changes
      ~MACEHALCalculator.implemented_properties
      ~MACEHALCalculator.label
      ~MACEHALCalculator.name
      ~MACEHALCalculator.stress_weight
      ~MACEHALCalculator.torch_device