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libcasm-clexmonte

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  • Installation
  • Usage
  • Reference
  • Bibliography
  • GitHub
  • PyPI

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  • libcasm.clexmonte
    • enforce_composition
    • make_canonical_calculator
    • make_canonical_initial_state
    • make_initial_state
    • make_kinetic_calculator
    • make_semigrand_canonical_calculator
    • make_system_event_info
    • read_abnormal_events
    • scale_supercell
    • BaseMonteCalculator
      • calculator_name
      • is_multistate_method
      • save_atom_info
      • time_sampling_allowed
      • update_atoms
    • EventData
      • to_dict
      • event
      • unitcell_index
    • EventID
      • copy
      • from_dict
      • to_dict
      • prim_event_index
      • unitcell_index
    • EventState
      • to_dict
      • Ekra
      • dE_activated
      • dE_final
      • formation_energy_delta_corr
      • freq
      • is_allowed
      • is_normal
      • local_corr
      • rate
    • EventStateCalculator
      • set_default_event_state
      • beta
      • curr_linear_site_index
      • curr_prim_event_data
      • curr_unitcell_index
      • event_clex
      • formation_energy_clex
      • formation_energy_coefficients
      • freq_coefficients
      • freq_index
      • kra_coefficients
      • kra_index
      • state
      • temperature
    • FindMinPotentialConfigs
      • check
      • reset
    • FixedConfigGenerator
      • from_dict
      • methodname
      • to_dict
    • IncrementalConditionsStateGenerator
      • append
      • from_dict
      • methodname
      • read_completed_runs
      • to_dict
      • write_completed_runs
      • completed_runs
      • is_complete
      • n_completed_runs
      • next_state
    • IntVector
      • append
      • clear
      • count
      • extend
      • insert
      • pop
      • remove
    • KineticsData
      • atom_name_index_list
      • atom_positions_cart
      • prev_atom_positions_cart
      • prev_time
      • prev_unique_atom_id
      • sampling_fixture
      • sampling_fixture_label
      • time
      • total_rate
      • unique_atom_id
    • LocalOrbitCompositionCalculator
      • value
      • combine_orbits
      • local_orbits_sites
      • orbits_to_calculate
    • LongVector
      • append
      • clear
      • count
      • extend
      • insert
      • pop
      • remove
    • MonteCalculator
      • add_discrete_vector_float_function
      • add_discrete_vector_int_function
      • add_generic_function
      • add_partitioned_histogram_function
      • collect
      • collect_hop_correlations
      • do_not_collect
      • do_not_collect_hop_correlations
      • evaluate
      • event_data_summary
      • make_default_sampling_fixture_params
      • make_local_configuration
      • make_occ_location
      • make_sampling_fixture_params_from_dict
      • print_selected_event_functions
      • read_abnormal_events
      • run
      • run_fixture
      • set_event_data
      • set_state_and_potential
      • analysis_functions
      • engine
      • event_data
      • json_sampling_functions
      • kinetics_data
      • modifying_functions
      • name
      • params
      • potential
      • run_manager
      • sampling_functions
      • selected_event
      • selected_event_data
      • selected_event_function_params
      • selected_event_functions
      • state_data
      • system
      • time_sampling_allowed
      • event_info
    • MonteCarloState
      • copy
      • from_dict
      • to_dict
      • conditions
      • configuration
      • properties
    • MonteEventData
      • event_impact
      • event_rate
      • event_state
      • event_to_apply
      • prim_event_required_update_neighborhood
      • set_abnormal_event_handling_off
      • set_custom_event_state_calculation
      • set_custom_event_state_calculation_off
      • set_encountered_abnormal_event_handling
      • set_encountered_abnormal_event_handling_off
      • set_selected_abnormal_event_handling
      • set_selected_abnormal_event_handling_off
      • event_list
      • n_encountered_abnormal
      • n_selected_abnormal
      • output_dir
      • prim_event_list
    • MonteEventDataSummary
      • to_dict
    • MonteEventList
      • total_rate
    • MontePotential
      • occ_delta_per_supercell
      • per_supercell
      • per_unitcell
      • state_data
    • PrimEventData
      • to_dict
      • equivalent_index
      • event
      • event_type_name
      • is_forward
      • occ_final
      • occ_init
      • prim_event_index
      • sites
    • PrimEventList
      • append
      • clear
      • extend
      • insert
      • pop
    • Results
      • analysis
      • analysis_functions
      • completion_check_results
      • elapsed_clocktime
      • json_sampler_names
      • json_samplers
      • json_sampling_functions
      • n_accept
      • n_reject
      • sample_clocktime
      • sample_count
      • sample_time
      • sample_trajectory
      • sample_weight
      • sampler_names
      • samplers
      • sampling_functions
    • ResultsAnalysisFunction
      • component_names
      • description
      • function
      • name
      • shape
    • ResultsAnalysisFunctionMap
      • items
      • keys
      • values
    • RunData
      • from_dict
      • to_dict
      • transformation_matrix_to_super
      • n_unitcells
      • conditions
      • initial_state
      • final_state
    • RunDataOutputParams
      • from_dict
      • to_dict
      • do_save_all_initial_states
      • do_save_all_final_states
      • do_save_last_final_state
      • write_initial_states
      • write_final_states
      • write_prim_basis
      • output_dir
    • RunManager
      • sampling_fixture
      • engine
      • global_cutoff
      • run_index
      • sampling_fixture_labels
      • sampling_fixtures
    • SamplingFixture
      • count
      • label
      • n_pass
      • n_step
      • params
      • results
      • sample_mode
      • steps_per_pass
    • SamplingFixtureParams
      • add_analysis_function
      • add_json_sampling_function
      • add_sampling_function
      • append_to_analysis_names
      • clear_cutoffs
      • converge
      • do_not_converge
      • do_not_perform_analysis
      • do_not_sample
      • extend_analysis_names
      • from_dict
      • perform_analysis
      • remove_from_analysis_names
      • sample
      • sample_by_pass
      • sample_by_step
      • sample_by_time
      • set_completion_check_spacing
      • set_io_params
      • set_max_clocktime
      • set_max_count
      • set_max_sample
      • set_max_time
      • set_min_clocktime
      • set_min_count
      • set_min_sample
      • set_min_time
      • to_dict
      • analysis_functions
      • analysis_names
      • completion_check_params
      • json_sampling_functions
      • label
      • method_log
      • sampling_functions
      • sampling_params
    • SelectedEvent
      • to_dict
      • event_data
      • event_id
      • event_index
      • event_state
      • prim_event_data
      • time_increment
      • total_rate
    • StateData
      • clex
      • corr
      • local_clex
      • local_corr
      • local_multiclex
      • local_orbit_composition_calculator
      • multiclex
      • order_parameter
      • convert
      • n_unitcells
      • occ_location
      • state
      • system
      • transformation_matrix_to_super
    • StateModifyingFunction
      • description
      • function
      • name
    • StateModifyingFunctionMap
      • items
      • keys
      • values
    • System
      • basis_set
      • basis_set_cluster_info
      • basis_set_name
      • canonical_swaps
      • clex
      • dof_space
      • equivalents_info
      • events
      • from_dict
      • is_basis_set
      • is_clex
      • is_local_basis_set
      • is_local_clex
      • is_local_multiclex
      • is_multiclex
      • local_basis_set
      • local_basis_set_cluster_info
      • local_basis_set_name
      • local_clex
      • local_multiclex
      • local_orbit_composition_calculator
      • make_default_configuration
      • make_default_state
      • multiclex
      • occevent_symgroup_rep
      • order_parameter
      • order_parameter_subspaces
      • prim_event_list
      • prototype_event
      • semigrand_canonical_multiswaps
      • semigrand_canonical_swaps
      • additional_params
      • basis_set_keys
      • clex_keys
      • composition_calculator
      • composition_converter
      • dof_space_keys
      • dof_subspace_keys
      • event_system
      • event_type_names
      • local_basis_set_keys
      • local_clex_keys
      • local_multiclex_keys
      • local_orbit_composition_calculator_keys
      • multiclex_keys
      • n_dimensions
      • prim
      • prim_neighbor_list
      • species_list
      • supercells
      • xtal_prim
    • libcasm.clexmonte.misc
      • libcasm.clexmonte.misc.contexts
        • captured_output
        • print_stringIO
        • working_dir
    • libcasm.clexmonte.parsing
      • optional_from_dict
      • required_array_from_dict
      • required_from_dict
      • required_int_array_from_dict
      • to_dict
    • libcasm.clexmonte.site_iterators
      • chemical_name_to_candidate_indices
      • occupant_name_to_candidate_indices
      • AsymmetricUnitSiteIterator
        • asym
        • occ_location
        • calculator
      • ChemicalTypeSiteIterator
        • chemical_name
        • occ_location
        • calculator
      • CompleteSiteIterator
        • occ_location
        • calculator
      • OccCandidateSiteIterator
        • candidate_indices
        • occ_location
        • calculator
      • OccupantTypeSiteIterator
        • occupant_name
        • occ_location
        • calculator
      • SiteInfo
        • copy
        • set_l
        • set_mol_id
        • asym
        • atom
        • atom_coordinate_cart
        • atom_coordinate_frac
        • atom_id
        • atom_n_jumps
        • b
        • basis_cart
        • basis_frac
        • bijk
        • chemical_name
        • component_atoms
        • component_id
        • coordinate_cart
        • coordinate_frac
        • ijk
        • integral_site_coordinate
        • linear_site_index
        • linear_unitcell_index
        • mol
        • occupant
        • occupant_name
        • sublattice
        • unique_atom_id
        • unitcell_indices
        • unitl
        • occ_location
        • convert
        • l
        • mol_id
      • SublatticeSiteIterator
        • sublattice
        • occ_location
        • calculator
  • Reference (libcasm)
  • libcasm.clexmonte
  • MonteCalculator
  • run_manager

run_manager#

property MonteCalculator.run_manager#

The current libcasm.clexmonte.RunManager.

Type:

RunManager

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