Index A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | R | S | T | U | V | W A accept_change() (icet.tools.ConstituentStrain method) (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) (mchammer.calculators.TargetVectorCalculator method) accepted_trials (mchammer.ensembles.TargetClusterVectorAnnealing property) active_sublattices (icet.core.sublattices.Sublattices property) add_constraint() (icet.tools.constraints.Constraints method) add_event() (icet.LocalStructureContainer method) Advanced topics Calculator interface Cluster expansion construction Cluster vectors Data container Mapping structures Parallel Monte Carlo simulations Sampling cluster expansions Special quasirandom structures Structure enumeration Structure generation Structure mapping allowed_species (icet.core.sublattices.Sublattices property) ambiguous_sites (icet.tools.StructureMapping attribute) analyze_data() (in module mchammer.data_analysis) (mchammer.DataContainer method) append() (mchammer.DataContainer method) (mchammer.KineticDataContainer method) (mchammer.WangLandauDataContainer method) apply_observer() (mchammer.DataContainer method) (mchammer.KineticDataContainer method) (mchammer.WangLandauDataContainer method) are_local_cluster_vectors_additive() (icet.ClusterSpace method) as_list (icet.ClusterSpace property) (icet.LocalClusterSpace property) assert_occupation_is_allowed() (icet.core.sublattices.Sublattices method) assert_structure_compatibility() (icet.ClusterSpace method) atomic_numbers (icet.core.sublattices.Sublattice property) attach_observer() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.KineticMonteCarloEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method) attempt_frequency (mchammer.kinetics.Transition property) augmentation (icet.LocalClusterSpace property) augmentation_features (icet.LocalClusterSpace property) available_properties (icet.LocalStructureContainer property) B BCC best_score (mchammer.ensembles.TargetClusterVectorAnnealing property) best_structure (mchammer.ensembles.TargetClusterVectorAnnealing property) Bibliography boltzmann_constant (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) C calculate_augmentation() (mchammer.kinetics.LocalClusterExpansionCalculator method) calculate_change() (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) (mchammer.calculators.TargetVectorCalculator method) calculate_changes() (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) calculate_kra_local_many() (mchammer.kinetics.LocalClusterExpansionCalculator method) calculate_kra_many() (mchammer.kinetics.LocalClusterExpansionCalculator method) calculate_site_contributions() (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) calculate_total() (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) (mchammer.calculators.TargetVectorCalculator method) calculator (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) (mchammer.kinetics.Transition property) CanonicalAnnealing (class in mchammer.ensembles) CanonicalEnsemble (class in mchammer.ensembles) CE CEs chemical_potentials (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) chemical_symbols (icet.ClusterSpace property) (icet.core.sublattices.Sublattice property) (icet.LocalClusterSpace property) Class reference CanonicalAnnealing CanonicalEnsemble ClusterExpansion ClusterExpansionCalculator ClusterExpansionObserver ClusterSpace Constituent strain ConstituentStrainCalculator ConstituentStrainObserver Constraints Convex hull Core DataContainer Ground state finder HopEvent HybridEnsemble KineticDataContainer KineticMonteCarloEnsemble LocalClusterExpansion, [1] LocalClusterExpansionCalculator LocalClusterSpace LocalStructureContainer Neighbor shells Other structure tools SemiGrandCanonicalEnsemble SGCAnnealing ShortRangeOrderObserver SiteOccupancyObserver Special structures SQS generation Structure containers Structure enumeration Structure mapping StructureFactorObserver TargetClusterVectorAnnealing TargetVectorCalculator Tools Transition User interface; icet User interface; mchammer VCSGCEnsemble WangLandauDataContainer WangLandauEnsemble Wyckoff sites cluster Cluster expansion Construction Formalism cluster expansion cluster size cluster space cluster_cutoffs (icet.LocalClusterSpace property) cluster_expansion (mchammer.calculators.ClusterExpansionCalculator property) (mchammer.calculators.ConstituentStrainCalculator property) ClusterExpansionCalculator (class in mchammer.calculators) ClusterSpace (class in icet) compare_cluster_vectors() (in module mchammer.calculators) concentration_labels (icet.tools.ConvexHull property) concentrations (icet.tools.ConvexHull attribute) ConfigurationManager (class in mchammer) ConstituentStrain (class in icet.tools) ConstituentStrainCalculator (class in mchammer.calculators) Constraints (class in icet.tools.constraints) constraints (icet.tools.ground_state_finder.GroundStateFinder property) converged (mchammer.ensembles.WangLandauEnsemble property) ConvexHull (class in icet.tools) copy() (icet.ClusterSpace method) count (icet.tools.NeighborShell attribute) Credits crystal symmetry operation current_score (mchammer.ensembles.TargetClusterVectorAnnealing property) cutoff cutoffs (icet.ClusterSpace property) D data (mchammer.DataContainer property) (mchammer.KineticDataContainer property) (mchammer.WangLandauDataContainer property) data_container (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) DataContainer (class in mchammer) DFT dimensions (icet.tools.ConvexHull attribute) disorientation_angle (icet.tools.StructureMapping attribute) disorientation_axis (icet.tools.StructureMapping attribute) distance (icet.tools.NeighborShell attribute) do_canonical_swap() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) do_sgc_flip() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) do_thermodynamic_swap() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) do_vcsgc_flip() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) DOS dravg (icet.tools.StructureMapping attribute) drmax (icet.tools.StructureMapping attribute) E ECI ECIs eigenstrain_norm (icet.tools.StructureMapping attribute) eigenstrain_rms (icet.tools.StructureMapping attribute) energies (icet.tools.ConvexHull attribute) ensemble_parameters (mchammer.DataContainer property) (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) (mchammer.KineticDataContainer property) (mchammer.WangLandauDataContainer property) enumerate_event_environments() (in module icet.tools) enumerate_structures() (in module icet.tools) enumerate_supercells() (in module icet.tools) environment_cutoff (icet.LocalClusterSpace property) environment_sites (icet.LocalClusterSpace property) estimated_ground_state (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.SGCAnnealing property) estimated_ground_state_potential (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.SGCAnnealing property) event (icet.LocalClusterSpace property) event_instances (mchammer.kinetics.LocalClusterExpansionCalculator property) Examples Constituent strain Generate training structures Thermodynamic-integration and temperature-integration simulations Training of CE Wang-Landau simulations extract_low_energy_structures() (icet.tools.ConvexHull method) F FAQ FCC fill_factor (mchammer.ensembles.WangLandauEnsemble property) (mchammer.WangLandauDataContainer property) fill_factor_history (mchammer.ensembles.WangLandauEnsemble property) (mchammer.WangLandauDataContainer property) fill_factor_limit (mchammer.ensembles.WangLandauEnsemble property) find_event_instance() (in module icet.tools) find_event_instances() (icet.LocalClusterSpace method) find_hop_events() (in module icet) flatness_check_interval (mchammer.ensembles.WangLandauEnsemble property) flatness_limit (mchammer.ensembles.WangLandauEnsemble property) fractional_position_tolerance (icet.ClusterSpace property) from_dict() (icet.HopEvent class method) (icet.LocalClusterSpace class method) from_sublattice_concentrations() (icet.tools.ConvexHull class method) Function reference ClusterExpansion ClusterExpansionCalculator ClusterSpace Constituent strain ConstituentStrainCalculator Constraints Convex hull Ground state finder LocalClusterExpansion LocalClusterExpansionCalculator Neighbor shells Other structure tools Special structures SQS generation Structure containers Structure enumeration Structure mapping TargetVectorCalculator Tools Training environment enumeration Transition User interface; icet User interface; mchammer Wyckoff sites G generate_sqs() (in module icet.tools.structure_generation) generate_sqs_by_enumeration() (in module icet.tools.structure_generation) generate_sqs_from_supercells() (in module icet.tools.structure_generation) generate_structure() (mchammer.ensembles.TargetClusterVectorAnnealing method) generate_target_structure() (in module icet.tools.structure_generation) generate_target_structure_from_supercells() (in module icet.tools.structure_generation) Get started get() (mchammer.DataContainer method) (mchammer.KineticDataContainer method) (mchammer.WangLandauDataContainer method) get_allowed_numbers_on_site() (icet.core.sublattices.Sublattices method) get_allowed_symbols_on_site() (icet.core.sublattices.Sublattices method) get_autocorrelation_function() (in module mchammer.data_analysis) get_average() (mchammer.DataContainer method) get_average_cluster_vectors_wl() (in module mchammer.data_containers) get_average_observables_wl() (in module mchammer.data_containers) get_bins_for_parallel_simulations() (in module mchammer.ensembles.wang_landau_ensemble) get_chemical_potentials() (icet.tools.ConvexHull method) get_cluster_counts() (icet.core.orbit_list.OrbitList method) get_cluster_vector() (icet.ClusterSpace method) get_concentration() (icet.tools.ConstituentStrain method) get_condition_number() (icet.LocalStructureContainer method) get_constituent_strain() (icet.tools.ConstituentStrain method) get_constituent_strain_change() (icet.tools.ConstituentStrain method) get_coordinates_of_representative_cluster() (icet.ClusterSpace method) get_correlation_factor() (in module mchammer.data_analysis) get_correlation_length() (in module mchammer.data_analysis) get_decomposition() (icet.tools.ConvexHull method) get_density_of_states_wl() (in module mchammer.data_containers) get_energy_above_convex_hull() (icet.tools.ConvexHull method) get_energy_at_convex_hull() (icet.tools.ConvexHull method) get_entropy() (mchammer.WangLandauDataContainer method) get_environment_site_mapping() (icet.LocalClusterSpace method) get_error_estimate() (in module mchammer.data_analysis) get_facet_gradients() (icet.tools.ConvexHull method) get_facets() (icet.tools.ConvexHull method) get_fit_data() (icet.LocalStructureContainer method) get_flip_state() (mchammer.ConfigurationManager method) get_free_energy_temperature_integration() (in module mchammer.free_energy_tools) get_free_energy_thermodynamic_integration() (in module mchammer.free_energy_tools) get_ground_state() (icet.tools.ground_state_finder.GroundStateFinder method) get_histogram() (mchammer.WangLandauDataContainer method) get_hop_counts() (mchammer.KineticDataContainer method) get_local_cluster_vector() (icet.LocalClusterSpace method) get_mean_squared_displacement() (mchammer.KineticDataContainer method) get_mixing_energy_constraints() (in module icet.tools.constraints) get_multiplicities() (icet.ClusterSpace method) get_neighbor_shells() (in module icet.tools) get_occupations_on_sublattice() (mchammer.ConfigurationManager method) get_orbit() (icet.core.orbit_list.OrbitList method) get_possible_orbit_occupations() (icet.ClusterSpace method) get_primitive_structure() (in module icet.tools) get_random_sublattice_index() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.KineticMonteCarloEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method) get_site_permutations() (icet.LocalClusterSpace method) get_site_position() (icet.LocalClusterSpace method) get_species_chemical_potentials() (icet.tools.ConvexHull method) get_sublattice_concentrations() (in module icet.tools) get_sublattice_index_from_site_index() (icet.core.sublattices.Sublattices method) get_sublattice_site_fractions() (in module icet.tools) get_sublattice_sites() (icet.core.sublattices.Sublattices method) get_sublattices() (icet.ClusterSpace method) get_supercell_orbit_list() (icet.core.orbit_list.OrbitList method) get_swapped_state() (mchammer.ConfigurationManager method) get_tracer_diffusivity() (in module mchammer.data_analysis) get_transformation_matrix() (in module icet.tools.variable_transformation) get_wyckoff_sites() (in module icet.tools) Glossary GroundStateFinder (class in icet.tools.ground_state_finder) H HopEvent (class in icet) HybridEnsemble (class in mchammer.ensembles) I icet module icet.tools.constituent_strain_helper_functions module icet.tools.constraints module icet.tools.structure_generation module icet.tools.variable_transformation module inactive_sublattices (icet.core.sublattices.Sublattices property) indices (icet.core.sublattices.Sublattice property) Installation inverse_transform() (icet.tools.constraints.Constraints method) is_constraint_violated() (mchammer.ConfigurationManager method) is_on_convex_hull() (icet.tools.ConvexHull method) is_supercell_self_interacting() (icet.ClusterSpace method) is_swap_possible() (mchammer.ConfigurationManager method) isochoric_strain (icet.tools.StructureMapping attribute) isochoric_strain_eigenvalues (icet.tools.StructureMapping attribute) K kappa (mchammer.ensembles.VCSGCEnsemble property) KineticDataContainer (class in mchammer) KineticMonteCarloEnsemble (class in mchammer.ensembles) KPoint (class in icet.tools.constituent_strain) L local_cluster_expansion (mchammer.kinetics.LocalClusterExpansionCalculator property) local_cluster_space (icet.LocalClusterExpansion property) (icet.LocalStructureContainer property) LocalClusterExpansion (class in icet) LocalClusterExpansionCalculator (class in mchammer.kinetics) LocalClusterSpace (class in icet) LocalStructureContainer (class in icet) M map_structure_to_reference() (in module icet.tools) matrix_of_equivalent_positions (icet.core.orbit_list.OrbitList property) MC mchammer.calculators module mchammer.data_analysis module mchammer.ensembles module mchammer.kinetics module mchammer.observers module MCS MCSs merge_orbits() (icet.ClusterSpace method) metadata (mchammer.DataContainer property) (mchammer.KineticDataContainer property) (mchammer.WangLandauDataContainer property) migrating_number (mchammer.kinetics.LocalClusterExpansionCalculator property) (mchammer.kinetics.Transition property) model (icet.tools.ground_state_finder.GroundStateFinder property) module icet icet.tools.constituent_strain_helper_functions icet.tools.constraints icet.tools.structure_generation icet.tools.variable_transformation mchammer.calculators mchammer.data_analysis mchammer.ensembles mchammer.kinetics mchammer.observers Monte Carlo Calculators Canonical ensemble, [1] Cluster expansion calculator Cluster expansion observer Constituent strain calculator Constituent strain observer Data container data container Ensembles Hybrid ensemble Kinetic data container Kinetic Monte Carlo ensemble Kinetics Local cluster expansion calculator Observers Semi-grand canonical ensemble, [1] Short-range order observer Site occupancy observer Structure factor observer Target cluster vector annealing Target vector calculator Transition Variance-constrained semi-grand canonical ensemble Wang-Landau data container Wang-Landau ensemble N n_steps (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.TargetClusterVectorAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) neighbor_sites_to_avoid (mchammer.ConfigurationManager property) NeighborShell (class in icet.tools) number_of_orbits_by_order (icet.ClusterSpace property) O observables (mchammer.DataContainer property) (mchammer.KineticDataContainer property) (mchammer.WangLandauDataContainer property) observer_interval (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) observers (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) occupations (mchammer.calculators.ClusterExpansionCalculator property) (mchammer.calculators.ConstituentStrainCalculator property) (mchammer.ConfigurationManager property) occupy_structure_randomly() (in module icet.tools.structure_generation) offsets (icet.HopEvent attribute) optimization_status (icet.tools.ground_state_finder.GroundStateFinder property) orbit orbit_list (icet.ClusterSpace property) OrbitList (class in icet.core.orbit_list) orbits (icet.core.orbit_list.OrbitList property) (icet.LocalClusterSpace property) P phis (mchammer.ensembles.VCSGCEnsemble property) position_tolerance (icet.ClusterSpace property) positions() (icet.HopEvent method) predict() (icet.LocalClusterExpansion method) primitive_structure (icet.ClusterSpace property) (icet.core.orbit_list.OrbitList property) (icet.LocalClusterSpace property) probabilities (mchammer.ensembles.HybridEnsemble property) prune_orbit_list() (icet.ClusterSpace method) R random_seed (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) read() (icet.ClusterSpace static method) (icet.LocalClusterExpansion class method) (icet.LocalClusterSpace class method) (icet.LocalStructureContainer class method) (mchammer.DataContainer class method) (mchammer.KineticDataContainer class method) (mchammer.WangLandauDataContainer class method) redlich_kister() (in module icet.tools.constituent_strain_helper_functions) redlich_kister_vector() (in module icet.tools.constituent_strain_helper_functions) Reference rotation (icet.tools.StructureMapping attribute) run() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.KineticMonteCarloEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method) S SemiGrandCanonicalEnsemble (class in mchammer.ensembles) set_neighbor_sites_to_avoid() (mchammer.ConfigurationManager method) set_occupations() (mchammer.calculators.ClusterExpansionCalculator method) (mchammer.calculators.ConstituentStrainCalculator method) (mchammer.calculators.TargetVectorCalculator method) (mchammer.ConfigurationManager method) SGCAnnealing (class in mchammer.ensembles) site_indices (icet.HopEvent attribute) sites (icet.HopEvent property) space_group (icet.ClusterSpace property) species (icet.HopEvent attribute) SQS step (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) strain_tensor (icet.tools.StructureMapping attribute) strain_tensor_eigenvalues (icet.tools.StructureMapping attribute) structure (mchammer.calculators.ClusterExpansionCalculator property) (mchammer.calculators.ConstituentStrainCalculator property) (mchammer.ConfigurationManager property) (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) (mchammer.kinetics.LocalClusterExpansionCalculator property) structure_selection_annealing() (in module icet.tools.training_set_generation) StructureMapping (class in icet.tools) structures (icet.tools.ConvexHull attribute) Sublattice (class in icet.core.sublattices) Sublattices (class in icet.core.sublattices) sublattices (mchammer.calculators.ClusterExpansionCalculator property) (mchammer.calculators.ConstituentStrainCalculator property) (mchammer.calculators.TargetVectorCalculator property) (mchammer.ConfigurationManager property) (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) symbol (icet.core.sublattices.Sublattice property) symprec (icet.ClusterSpace property) T T_start (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.TargetClusterVectorAnnealing property) T_stop (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.TargetClusterVectorAnnealing property) TargetClusterVectorAnnealing (class in mchammer.ensembles) TargetVectorCalculator (class in mchammer.calculators) temperature (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.TargetClusterVectorAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) ThermodynamicIntegrationEnsemble (class in mchammer.ensembles) time (mchammer.ensembles.KineticMonteCarloEnsemble property) to_dataframe() (icet.ClusterSpace method) (icet.LocalStructureContainer method) to_dict() (icet.HopEvent method) (icet.LocalClusterSpace method) total_trials (mchammer.ensembles.TargetClusterVectorAnnealing property) transform() (icet.tools.constraints.Constraints method) transform_parameters() (in module icet.tools.variable_transformation) transformation_matrix (icet.tools.StructureMapping attribute) Transition (class in mchammer.kinetics) translation (icet.tools.StructureMapping attribute) trial_steps_per_ensemble (mchammer.ensembles.HybridEnsemble property) Tutorial Analyze ECIs Analyzing Monte Carlo simulations Compare with target data Constructing a cluster expansion Enumerate structures Monte Carlo simulations types (icet.tools.NeighborShell attribute) U update_occupations() (mchammer.ConfigurationManager method) (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.KineticMonteCarloEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method) user_tag (mchammer.ensembles.CanonicalAnnealing property) (mchammer.ensembles.CanonicalEnsemble property) (mchammer.ensembles.HybridEnsemble property) (mchammer.ensembles.KineticMonteCarloEnsemble property) (mchammer.ensembles.SemiGrandCanonicalEnsemble property) (mchammer.ensembles.SGCAnnealing property) (mchammer.ensembles.ThermodynamicIntegrationEnsemble property) (mchammer.ensembles.VCSGCEnsemble property) (mchammer.ensembles.WangLandauEnsemble property) V validate_constraint() (mchammer.ConfigurationManager method) VCSGCEnsemble (class in mchammer.ensembles) volume_dilation (icet.tools.StructureMapping attribute) volumetric_strain (icet.tools.StructureMapping attribute) von_mises_strain (icet.tools.StructureMapping attribute) W WangLandauDataContainer (class in mchammer) WangLandauEnsemble (class in mchammer.ensembles) warnings (icet.tools.StructureMapping attribute) with_merged_orbits() (icet.core.orbit_list.OrbitList method) without_inactive_orbits() (icet.core.orbit_list.OrbitList method) without_orbits() (icet.core.orbit_list.OrbitList method) WL Workflow write() (icet.ClusterSpace method) (icet.LocalClusterExpansion method) (icet.LocalClusterSpace method) (icet.LocalStructureContainer method) (mchammer.DataContainer method) (mchammer.KineticDataContainer method) (mchammer.WangLandauDataContainer method) write_data_container() (mchammer.ensembles.CanonicalAnnealing method) (mchammer.ensembles.CanonicalEnsemble method) (mchammer.ensembles.HybridEnsemble method) (mchammer.ensembles.KineticMonteCarloEnsemble method) (mchammer.ensembles.SemiGrandCanonicalEnsemble method) (mchammer.ensembles.SGCAnnealing method) (mchammer.ensembles.ThermodynamicIntegrationEnsemble method) (mchammer.ensembles.VCSGCEnsemble method) (mchammer.ensembles.WangLandauEnsemble method)
