Index

A

add() (clusterx.clusters.clusters_pool.ClustersPool method) add_decoration() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) add_noise() (in module clusterx.utils) add_structure() (clusterx.structures_set.StructuresSet method) add_structures() (clusterx.structures_set.StructuresSet method)

as_dict() (clusterx.clusters.clusters_pool.ClustersPool method) (clusterx.parent_lattice.ParentLattice method) (clusterx.super_cell.SuperCell method) atat_to_cell() (in module clusterx.utils) atoms_equivalence_check() (in module clusterx.utils)

B

build() (clusterx.model.ModelBuilder method)

C

calculate_average_property() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) calculate_energies() (clusterx.structures_set.StructuresSet method) calculate_population_variance() (clusterx.structure_selector.StructureSelector method) calculate_properties() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) calculate_thermodynamic_property() (clusterx.thermodynamics.wang_landau.ConfigurationalDensityOfStates method) calculate_trafo_matrix() (in module clusterx.utils) Cluster (class in clusterx.clusters.cluster) ClusterOrbit (class in clusterx.clusters.clusters_pool) ClustersPool (class in clusterx.clusters.clusters_pool) ClustersSelector (class in clusterx.clusters_selector)

clusterx.utils module clusterx.visualization module compute_property_values() (clusterx.structures_set.StructuresSet method) ConfigurationalDensityOfStates (class in clusterx.thermodynamics.wang_landau) copy() (clusterx.parent_lattice.ParentLattice method) (clusterx.super_cell.SuperCell method) CorrelationsCalculator (class in clusterx.correlations) create() (clusterx.estimators.estimator_factory.EstimatorFactory static method)

D

decorate_supercell() (in module clusterx.utils) dict_compare() (in module clusterx.utils)

display_info() (clusterx.clusters.clusters_pool.ClustersPool method) (clusterx.clusters_selector.ClustersSelector method)

E

energy_parser() (clusterx.structures_set.StructuresSet method)

EstimatorFactory (class in clusterx.estimators.estimator_factory) Exponential (class in clusterx.utils)

G

gen_atoms_database() (clusterx.clusters.clusters_pool.ClustersPool method) gen_clusters() (clusterx.clusters.clusters_pool.ClustersPool method) gen_orbit() (clusterx.clusters.clusters_pool.ClusterOrbit method) gen_orbit_slow_version() (clusterx.clusters.clusters_pool.ClusterOrbit method) gen_random_decoration() (clusterx.super_cell.SuperCell method) gen_random_structure() (clusterx.super_cell.SuperCell method) gen_structure() (clusterx.super_cell.SuperCell method) get_all_atoms() (clusterx.parent_lattice.ParentLattice method) get_all_errors() (clusterx.model.Model method) get_all_npoints() (clusterx.clusters.clusters_pool.ClustersPool method) get_all_radii() (clusterx.clusters.clusters_pool.ClustersPool method) get_alphas() (clusterx.clusters.cluster.Cluster method) get_atom_indices_for_site_type() (clusterx.parent_lattice.ParentLattice method) get_atomic_numbers() (clusterx.structure.Structure method) get_atoms() (clusterx.structure.Structure method) get_basis() (clusterx.correlations.CorrelationsCalculator method) get_binary_random_structure_correlations() (clusterx.correlations.CorrelationsCalculator method) get_calculator() (clusterx.structures_set.StructuresSet method) get_cdos() (clusterx.thermodynamics.wang_landau.ConfigurationalDensityOfStates method) get_cell() (clusterx.parent_lattice.ParentLattice method) get_chemical_symbols() (clusterx.structure.Structure method) get_cl_idx_sc() (in module clusterx.utils) get_cluster_correlations() (clusterx.correlations.CorrelationsCalculator method) get_cluster_orbit() (clusterx.clusters.clusters_pool.ClustersPool method) get_cluster_orbit_pools_for_scell() (clusterx.correlations.CorrelationsCalculator method) get_cluster_orbits_for_scell() (clusterx.correlations.CorrelationsCalculator method) get_clusters_sets() (clusterx.clusters.clusters_pool.ClustersPool method) get_concentrations() (clusterx.structures_set.StructuresSet method) get_containing_supercell() (clusterx.clusters.clusters_pool.ClustersPool method) get_correlation_matrix() (clusterx.correlations.CorrelationsCalculator method) get_correlations_calculator() (clusterx.model.Model method) get_cpool() (clusterx.correlations.CorrelationsCalculator method) get_cpool_arrays() (clusterx.clusters.clusters_pool.ClustersPool method) get_cpool_list() (clusterx.clusters.clusters_pool.ClustersPool method) get_cpool_structures() (clusterx.clusters.clusters_pool.ClustersPool method) get_cv_score() (clusterx.model.Model method) get_db() (clusterx.structures_set.StructuresSet method) get_db_fname() (clusterx.structures_set.StructuresSet method) get_ecis() (clusterx.model.Model method) get_energies() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_energy() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_errors() (clusterx.model.Model method) get_estimator() (clusterx.model.ModelBuilder method) get_folders() (clusterx.structures_set.StructuresSet method) get_fractional_concentrations() (clusterx.structure.Structure method) get_idxs() (clusterx.clusters.cluster.Cluster method) get_images() (clusterx.structures_set.StructuresSet method) get_index() (clusterx.super_cell.SuperCell method) get_initial_comat() (clusterx.model.ModelBuilder method) get_internal_translations() (clusterx.super_cell.SuperCell method) get_lowest_energy_structure() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_max_radii() (clusterx.clusters.clusters_pool.ClustersPool method) get_multiplicities() (clusterx.clusters.clusters_pool.ClustersPool method) get_multiplicity() (clusterx.clusters.cluster.Cluster method) get_n_sub_sites() (clusterx.parent_lattice.ParentLattice method) get_natoms() (clusterx.parent_lattice.ParentLattice method) (clusterx.structures_set.StructuresSet method)

get_nid_sampling_step() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_nids() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_npoints() (clusterx.clusters.clusters_pool.ClustersPool method) get_nrs() (clusterx.clusters.cluster.Cluster method) get_nsites_per_type() (clusterx.parent_lattice.ParentLattice method) get_nstr() (clusterx.structures_set.StructuresSet method) get_opt_cpool() (clusterx.model.ModelBuilder method) get_optimal_cpool() (clusterx.clusters_selector.ClustersSelector method) get_optimal_cpool_array() (clusterx.clusters_selector.ClustersSelector method) get_orbit_lengths() (clusterx.correlations.CorrelationsCalculator method) get_parent_lattice() (clusterx.model.Model method) (clusterx.structures_set.StructuresSet method) (clusterx.super_cell.SuperCell method) get_plat() (clusterx.clusters.clusters_pool.ClustersPool method) get_positions() (clusterx.clusters.cluster.Cluster method) (clusterx.parent_lattice.ParentLattice method) (clusterx.structure.Structure method) (clusterx.super_cell.SuperCell method) get_predictions() (clusterx.structures_set.StructuresSet method) get_pristine() (clusterx.parent_lattice.ParentLattice method) get_pristine_structure() (clusterx.super_cell.SuperCell method) get_properties() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_property() (clusterx.structures_set.StructuresSet method) (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_property_names() (clusterx.structures_set.StructuresSet method) get_property_values() (clusterx.structures_set.StructuresSet method) get_radius() (clusterx.clusters.cluster.Cluster method) get_sampling_step_entry() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_sampling_step_entry_at_step() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_sampling_step_no() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_sampling_step_nos() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_scell_indices() (clusterx.structures_set.StructuresSet method) get_selector() (clusterx.model.ModelBuilder method) get_sigmas() (clusterx.structure.Structure method) get_sites() (clusterx.parent_lattice.ParentLattice method) get_spectator_sites() (clusterx.parent_lattice.ParentLattice method) get_spectator_tags() (clusterx.parent_lattice.ParentLattice method) get_structure() (clusterx.structures_set.StructuresSet method) (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_structure_at_step() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) get_structure_atoms() (clusterx.structures_set.StructuresSet method) get_structures() (clusterx.structures_set.StructuresSet method) get_sublattice_types() (clusterx.parent_lattice.ParentLattice method) get_subpool() (clusterx.clusters.clusters_pool.ClustersPool method) get_subset() (clusterx.structures_set.StructuresSet method) get_substitutional_atoms() (clusterx.parent_lattice.ParentLattice method) get_substitutional_sites() (clusterx.parent_lattice.ParentLattice method) get_substitutional_tags() (clusterx.parent_lattice.ParentLattice method) get_substitutions() (clusterx.parent_lattice.ParentLattice method) get_supercell() (clusterx.clusters.clusters_pool.ClustersPool method) (clusterx.structure.Structure method) get_sym() (clusterx.parent_lattice.ParentLattice method) (clusterx.super_cell.SuperCell method) get_sym_platt() (clusterx.super_cell.SuperCell method) get_symmetry_table() (clusterx.super_cell.SuperCell method) get_transformation() (clusterx.super_cell.SuperCell method) get_unique_radii() (clusterx.clusters.clusters_pool.ClustersPool method)

I

is_nary() (clusterx.parent_lattice.ParentLattice method)

isclose() (in module clusterx.utils)

J

juview() (in module clusterx.visualization)

L

list_integer_named_folders() (in module clusterx.utils)

M

main() (in module clusterx.cli.main) make_supercell() (in module clusterx.utils) metropolis() (clusterx.thermodynamics.monte_carlo.MonteCarlo method) mgrep() (in module clusterx.utils) Model (class in clusterx.model)

ModelBuilder (class in clusterx.model) module clusterx.utils clusterx.visualization MonteCarlo (class in clusterx.thermodynamics.monte_carlo) MonteCarloTrajectory (class in clusterx.thermodynamics.monte_carlo)

P

parent_lattice_to_atat() (in module clusterx.utils) ParentLattice (class in clusterx.parent_lattice) parse_property_values() (clusterx.structures_set.StructuresSet method) plat_from_dict() (clusterx.parent_lattice.ParentLattice method) plot() (clusterx.super_cell.SuperCell method) plot_optimization_vs_number_of_clusters() (in module clusterx.visualization) plot_optimization_vs_sparsity() (in module clusterx.visualization) plot_predictions_vs_target() (in module clusterx.visualization)

plot_property() (in module clusterx.visualization) plot_property_vs_concentration() (in module clusterx.visualization) PolynomialBasis (class in clusterx.utils) PolynomialFunction (class in clusterx.utils) poppush() (in module clusterx.utils) predict() (clusterx.model.Model method) predict_swap() (clusterx.model.Model method) print_info() (clusterx.clusters.clusters_pool.ClustersPool method) print_sublattice_types() (clusterx.parent_lattice.ParentLattice method)

R

read() (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) (clusterx.thermodynamics.wang_landau.ConfigurationalDensityOfStates method) remove_vacancies() (in module clusterx.utils)

report_errors() (clusterx.model.Model method) report_sset_equivalence_check() (in module clusterx.utils) round_coords() (clusterx.parent_lattice.ParentLattice method)

S

scalar_product() (clusterx.utils.PolynomialBasis method) scell_from_dict() (clusterx.super_cell.SuperCell method) select_clusters() (clusterx.clusters_selector.ClustersSelector method) select_structure() (clusterx.structure_selector.StructureSelector method) serialize() (clusterx.clusters.clusters_pool.ClusterOrbit method) (clusterx.clusters.clusters_pool.ClustersPool method) (clusterx.correlations.CorrelationsCalculator method) (clusterx.model.Model method) (clusterx.model.ModelBuilder method) (clusterx.parent_lattice.ParentLattice method) (clusterx.structure.Structure method) (clusterx.structures_set.StructuresSet method) (clusterx.super_cell.SuperCell method) (clusterx.thermodynamics.monte_carlo.MonteCarloTrajectory method) (clusterx.thermodynamics.wang_landau.ConfigurationalDensityOfStates method) set_calculator() (clusterx.structure.Structure method) (clusterx.structures_set.StructuresSet method)

set_candidate_set() (clusterx.structure_selector.StructureSelector method) set_property_values() (clusterx.structures_set.StructuresSet method) set_property_values_from_files() (clusterx.structures_set.StructuresSet method) site_basis_function() (clusterx.correlations.CorrelationsCalculator method) sort() (clusterx.clusters.clusters_pool.ClustersPool method) sort_atoms() (in module clusterx.utils) sset_equivalence_check() (in module clusterx.utils) store_cdos() (clusterx.thermodynamics.wang_landau.ConfigurationalDensityOfStates method) Structure (class in clusterx.structure) StructureSelector (class in clusterx.structure_selector) StructuresSet (class in clusterx.structures_set) sub_folders() (in module clusterx.utils) super_structure() (in module clusterx.utils) SuperCell (class in clusterx.super_cell) SupercellError swap_random() (clusterx.structure.Structure method) swap_random_binary() (clusterx.structure.Structure method)

U

update_decoration() (clusterx.structure.Structure method)

W

wang_landau_sampling() (clusterx.thermodynamics.wang_landau.WangLandau method) WangLandau (class in clusterx.thermodynamics.wang_landau)

write_clusters_db() (clusterx.clusters.clusters_pool.ClustersPool method) write_input_files() (clusterx.structures_set.StructuresSet method)