API Reference DocumentationΒΆ
Contents:
- init
- main
- run_kmc
- event_base
EventEventLibEventLib.eventsEventLib.event_dependenciesEventLib.site_to_eventsEventLib.add_event()EventLib.as_dict()EventLib.clear_event_dependencies()EventLib.from_dict()EventLib.from_file()EventLib.generate_event_dependencies()EventLib.get_dependency_statistics()EventLib.get_dependent_events()EventLib.get_event_dependencies_info()EventLib.get_events_involving_site()EventLib.has_event_dependencies()EventLib.set_index_metadata()EventLib.to()EventLib.validate_index_metadata()
- generators
- hop
- comparator
SupercellComparatorSupercellComparator.are_equal()SupercellComparator.as_dict()SupercellComparator.from_dict()SupercellComparator.get_hash()SupercellComparator.load()SupercellComparator.save()SupercellComparator.to_json()SupercellComparator.unsafe_hash()SupercellComparator.validate_monty_v1()SupercellComparator.validate_monty_v2()
- active_site_order
ActiveSiteOrderActiveSiteOrder.active_structure()ActiveSiteOrder.as_dict()ActiveSiteOrder.assert_same_order()ActiveSiteOrder.filter_active_structure()ActiveSiteOrder.from_dict()ActiveSiteOrder.from_lattice_structure()ActiveSiteOrder.from_structure_and_mapping()ActiveSiteOrder.full_structure_with_properties()ActiveSiteOrder.load()ActiveSiteOrder.save()ActiveSiteOrder.select_active_values()ActiveSiteOrder.to_json()ActiveSiteOrder.unsafe_hash()ActiveSiteOrder.validate_active_indices()ActiveSiteOrder.validate_monty_v1()ActiveSiteOrder.validate_monty_v2()
- basis
BasisFunctionBasisFunction.as_dict()BasisFunction.basis_functionBasisFunction.convert_to()BasisFunction.flip()BasisFunction.from_dict()BasisFunction.load()BasisFunction.match_valueBasisFunction.mismatch_valueBasisFunction.num_site_basis_functions()BasisFunction.save()BasisFunction.site_basis_values()BasisFunction.state_value()BasisFunction.to_json()BasisFunction.unsafe_hash()BasisFunction.uses_state_indicesBasisFunction.valid_valuesBasisFunction.validate_monty_v1()BasisFunction.validate_monty_v2()
ChebyshevBasisChebyshevBasis.as_dict()ChebyshevBasis.basis_functionChebyshevBasis.convert_to()ChebyshevBasis.flip()ChebyshevBasis.from_dict()ChebyshevBasis.from_occupation()ChebyshevBasis.is_occupied()ChebyshevBasis.is_vacant()ChebyshevBasis.load()ChebyshevBasis.match_valueChebyshevBasis.mismatch_valueChebyshevBasis.num_site_basis_functions()ChebyshevBasis.occupied_valueChebyshevBasis.save()ChebyshevBasis.site_basis_values()ChebyshevBasis.state_value()ChebyshevBasis.to_json()ChebyshevBasis.to_occupation()ChebyshevBasis.unsafe_hash()ChebyshevBasis.uses_state_indicesChebyshevBasis.vacant_valueChebyshevBasis.valid_valuesChebyshevBasis.validate_monty_v1()ChebyshevBasis.validate_monty_v2()
OccupationOccupation.array_equal()Occupation.basisOccupation.basis_objOccupation.copy()Occupation.count_match()Occupation.count_mismatch()Occupation.count_occupied()Occupation.count_vacant()Occupation.dataOccupation.equivalent_to()Occupation.flip()Occupation.flip_inplace()Occupation.get_match_indices()Occupation.get_mismatch_indices()Occupation.get_occupied_indices()Occupation.get_vacant_indices()Occupation.ones()Occupation.random()Occupation.to_basis()Occupation.valuesOccupation.zeros()
OccupationBasisOccupationBasis.as_dict()OccupationBasis.basis_functionOccupationBasis.convert_to()OccupationBasis.flip()OccupationBasis.from_chebyshev()OccupationBasis.from_dict()OccupationBasis.is_occupied()OccupationBasis.is_vacant()OccupationBasis.load()OccupationBasis.match_valueOccupationBasis.mismatch_valueOccupationBasis.num_site_basis_functions()OccupationBasis.occupied_valueOccupationBasis.save()OccupationBasis.site_basis_values()OccupationBasis.state_value()OccupationBasis.to_chebyshev()OccupationBasis.to_json()OccupationBasis.unsafe_hash()OccupationBasis.uses_state_indicesOccupationBasis.vacant_valueOccupationBasis.valid_valuesOccupationBasis.validate_monty_v1()OccupationBasis.validate_monty_v2()
get_basis()register_basis()
- cluster
ClusterCluster.as_dict()Cluster.fingerprintCluster.from_dict()Cluster.from_neighbor_info()Cluster.from_sites()Cluster.get_bond_distances()Cluster.get_cluster_function()Cluster.labelsCluster.load()Cluster.point_group_symbolCluster.save()Cluster.signatureCluster.to_json()Cluster.to_xyz()Cluster.unsafe_hash()Cluster.validate_monty_v1()Cluster.validate_monty_v2()
ClusterMatchClusterMatcherOrbitmatch_clusters()
- lattice_structure
LatticeStructureLatticeStructure.as_dict()LatticeStructure.copy()LatticeStructure.get_active_lattice_structure()LatticeStructure.get_active_site_order()LatticeStructure.get_occ_from_structure()LatticeStructure.get_structure_from_occ()LatticeStructure.make_supercell()LatticeStructure.occupation_value_for_species()LatticeStructure.species_for_occupation_value()
- local_environment_enumerator
- local_lattice_structure
LocalLatticeStructureLocalLatticeStructure.as_dict()LocalLatticeStructure.copy()LocalLatticeStructure.from_lattice_structure()LocalLatticeStructure.get_active_lattice_structure()LocalLatticeStructure.get_active_site_order()LocalLatticeStructure.get_environment_signature()LocalLatticeStructure.get_occ_from_structure()LocalLatticeStructure.get_ordered_site_hash()LocalLatticeStructure.get_ordered_site_signature()LocalLatticeStructure.get_structure_from_occ()LocalLatticeStructure.is_equivalent_to()LocalLatticeStructure.make_supercell()LocalLatticeStructure.match_with_reference()LocalLatticeStructure.occupation_value_for_species()LocalLatticeStructure.ordered_neighbor_info_from_finder()LocalLatticeStructure.sort_neighbor_info()LocalLatticeStructure.species_for_occupation_value()LocalLatticeStructure.to_cluster()
- local_site_order
LocalSiteOrderLocalSiteOrder.as_dict()LocalSiteOrder.from_dict()LocalSiteOrder.from_name()LocalSiteOrder.load()LocalSiteOrder.resolve()LocalSiteOrder.save()LocalSiteOrder.sort_local_env_sites()LocalSiteOrder.to_json()LocalSiteOrder.unsafe_hash()LocalSiteOrder.validate_monty_v1()LocalSiteOrder.validate_monty_v2()LocalSiteOrder.with_exclude_center_site()
ordered_site_hash()ordered_site_signature()
- neighbors
- sites
- species
- data
NEBDataLoaderNEBDataLoader.model_nameNEBDataLoader.add()NEBDataLoader.add_structure()NEBDataLoader.add_structures()NEBDataLoader.from_structures()NEBDataLoader.get_correlation_matrix()NEBDataLoader.get_occupation_matrix()NEBDataLoader.get_properties()NEBDataLoader.to()NEBDataLoader.write_fitting_inputs()
NEBEntry
- cif
- io_registry
- models_fitting_registry
- fitter
- models_base
BaseModelBaseModel.nameBaseModel.apply_event()BaseModel.as_dict()BaseModel.build()BaseModel.compute()BaseModel.compute_probability()BaseModel.fit()BaseModel.from_config()BaseModel.from_dict()BaseModel.from_file()BaseModel.get_fitter_class()BaseModel.initialize_state()BaseModel.load()BaseModel.save()BaseModel.to()BaseModel.to_json()BaseModel.unsafe_hash()BaseModel.validate_monty_v1()BaseModel.validate_monty_v2()
require_model_file_payload()require_model_type()
- composite_lce_model
CompositeLCEModelCompositeLCEModel.apply_event()CompositeLCEModel.as_dict()CompositeLCEModel.build()CompositeLCEModel.compute()CompositeLCEModel.compute_probability()CompositeLCEModel.fit()CompositeLCEModel.from_config()CompositeLCEModel.from_dict()CompositeLCEModel.from_file()CompositeLCEModel.get_fitter_class()CompositeLCEModel.initialize_state()CompositeLCEModel.load()CompositeLCEModel.save()CompositeLCEModel.to()CompositeLCEModel.to_json()CompositeLCEModel.unsafe_hash()CompositeLCEModel.validate_monty_v1()CompositeLCEModel.validate_monty_v2()
- local_barrier_model
LocalBarrierModelLocalBarrierModel.add_exact_rule()LocalBarrierModel.add_pattern_rule()LocalBarrierModel.add_rule()LocalBarrierModel.add_species_count_rule()LocalBarrierModel.add_state_count_rule()LocalBarrierModel.apply_event()LocalBarrierModel.as_dict()LocalBarrierModel.build()LocalBarrierModel.compute()LocalBarrierModel.compute_probability()LocalBarrierModel.constant_barrier()LocalBarrierModel.entry_from_event_state()LocalBarrierModel.fit()LocalBarrierModel.from_config()LocalBarrierModel.from_dict()LocalBarrierModel.from_exact_entries()LocalBarrierModel.from_file()LocalBarrierModel.get_fitter_class()LocalBarrierModel.initialize_state()LocalBarrierModel.load()LocalBarrierModel.save()LocalBarrierModel.to()LocalBarrierModel.to_json()LocalBarrierModel.unsafe_hash()LocalBarrierModel.validate_monty_v1()LocalBarrierModel.validate_monty_v2()
- local_cluster_expansion
LocalClusterExpansionLocalClusterExpansion.apply_event()LocalClusterExpansion.as_dict()LocalClusterExpansion.build()LocalClusterExpansion.build_orbits()LocalClusterExpansion.compute()LocalClusterExpansion.compute_probability()LocalClusterExpansion.fit()LocalClusterExpansion.from_config()LocalClusterExpansion.from_dict()LocalClusterExpansion.from_file()LocalClusterExpansion.get_corr_from_structure()LocalClusterExpansion.get_fitter_class()LocalClusterExpansion.get_occ_corr_from_structure()LocalClusterExpansion.get_orbit_fingerprints()LocalClusterExpansion.initialize_state()LocalClusterExpansion.load()LocalClusterExpansion.load_parameters_from_file()LocalClusterExpansion.save()LocalClusterExpansion.set_parameters()LocalClusterExpansion.to()LocalClusterExpansion.to_json()LocalClusterExpansion.unsafe_hash()LocalClusterExpansion.validate_monty_v1()LocalClusterExpansion.validate_monty_v2()LocalClusterExpansion.validate_reference_lattice_structure()LocalClusterExpansion.write_representative_clusters()
- parameters
LCEModelParamHistoryLCEModelParamHistory.append()LCEModelParamHistory.as_dict()LCEModelParamHistory.from_dict()LCEModelParamHistory.from_file()LCEModelParamHistory.load()LCEModelParamHistory.save()LCEModelParamHistory.to()LCEModelParamHistory.to_json()LCEModelParamHistory.unsafe_hash()LCEModelParamHistory.validate_monty_v1()LCEModelParamHistory.validate_monty_v2()
LCEModelParametersLCEModelParameters.as_dict()LCEModelParameters.from_dict()LCEModelParameters.from_file()LCEModelParameters.load()LCEModelParameters.save()LCEModelParameters.to()LCEModelParameters.to_json()LCEModelParameters.unsafe_hash()LCEModelParameters.validate_monty_v1()LCEModelParameters.validate_monty_v2()
- site_energy
MappedOccupationChangeSiteEnergyModelSiteEnergyModel.apply_event()SiteEnergyModel.as_dict()SiteEnergyModel.build()SiteEnergyModel.compute()SiteEnergyModel.compute_probability()SiteEnergyModel.external_site_order_hashSiteEnergyModel.fit()SiteEnergyModel.from_config()SiteEnergyModel.from_dict()SiteEnergyModel.from_file()SiteEnergyModel.get_fitter_class()SiteEnergyModel.initialize_state()SiteEnergyModel.load()SiteEnergyModel.save()SiteEnergyModel.to()SiteEnergyModel.to_json()SiteEnergyModel.unit_factor_to_mevSiteEnergyModel.unsafe_hash()SiteEnergyModel.validate_monty_v1()SiteEnergyModel.validate_monty_v2()
constant_site_energy_difference()resolve_callable_reference()
- config
- Field Discovery
ConfigurationConfiguration.as_dict()Configuration.as_input_dict()Configuration.as_record_dict()Configuration.attempt_frequencyConfiguration.builtin_property_enabledConfiguration.convert_to_primitive_cellConfiguration.dimensionConfiguration.elementary_hop_distanceConfiguration.equilibration_passesConfiguration.event_fileConfiguration.field_units()Configuration.from_dict()Configuration.from_file()Configuration.help_fields()Configuration.initial_occupationsConfiguration.initial_state_fileConfiguration.kmc_passesConfiguration.load()Configuration.mobile_ion_chargeConfiguration.mobile_ion_specieConfiguration.model_fileConfiguration.model_typeConfiguration.nameConfiguration.property_callbacksConfiguration.property_sampling_intervalConfiguration.property_sampling_time_intervalConfiguration.random_seedConfiguration.save()Configuration.site_mappingConfiguration.structure_fileConfiguration.summary()Configuration.supercell_shapeConfiguration.temperatureConfiguration.to()Configuration.to_json()Configuration.unsafe_hash()Configuration.validate()Configuration.validate_monty_v1()Configuration.validate_monty_v2()Configuration.which_config()Configuration.with_runtime_changes()Configuration.with_system_changes()
RuntimeConfigSystemConfig
- Field Discovery
- kmc
- property
PropertyPlanPropertyPlan.attach()PropertyPlan.builtin_enabledPropertyPlan.clear_attachments()PropertyPlan.detach()PropertyPlan.fresh_attachment_specs()PropertyPlan.global_intervalPropertyPlan.global_time_intervalPropertyPlan.list_attachments()PropertyPlan.list_property_calculations()PropertyPlan.set_frequency()PropertyPlan.set_property_enabled()
PropertyRecordPropertySpecappend_record()compute_transport_properties()describe_property_calculations()make_property_spec()set_property_enabled_flag()should_trigger()validate_max_records()validate_schedule()
- results
- state
- tracker
CallbackExecutionErrorTrackerTracker.apply_property_plan()Tracker.attach()Tracker.attach_spec()Tracker.clear_attachments()Tracker.detach()Tracker.dimensionTracker.elem_hop_distanceTracker.frac_coordsTracker.get_property_records()Tracker.lattTracker.list_attachments()Tracker.list_property_calculations()Tracker.mobile_ion_specieTracker.occ_initialTracker.qTracker.result_unitsTracker.return_current_info()Tracker.sample_properties()Tracker.set_global_property_frequency()Tracker.set_property_enabled()Tracker.show_current_info()Tracker.temperatureTracker.timeTracker.update()Tracker.update_current_pass()Tracker.vTracker.volumeTracker.write_results()
- high_level_api
- units
- neb
NEBDataLoaderNEBDataLoader.model_nameNEBDataLoader.add()NEBDataLoader.add_structure()NEBDataLoader.add_structures()NEBDataLoader.from_structures()NEBDataLoader.get_correlation_matrix()NEBDataLoader.get_occupation_matrix()NEBDataLoader.get_properties()NEBDataLoader.to()NEBDataLoader.write_fitting_inputs()
NEBEntry