ase\_uhal.committee\_calculators.TorchCommitteeCalculator
=========================================================

.. currentmodule:: ase_uhal.committee_calculators

.. autoclass:: TorchCommitteeCalculator

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

   
   
   .. rubric:: Attributes

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