Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z A accept (eon.schema.XtsciConfig attribute) accumulate_end_state() (in module eon.escaperate) accuracy (eon.schema.RgpotPot attribute), [1] (eon.schema.XTBPot attribute) acquirelock() (eon.locking.LockFile method) active_region (eon.schema.RecyclingConfig attribute) add_edge() (eon.movie.Graph method) add_node() (eon.movie.Graph method) add_process() (eon.akmcstate.AKMCState method) (eon.prstate.PRState method) (eon.state.State method) add_row() (eon.fileio.Table method) add_state() (eon.basinhopping.BHStates method) adjust_displacement (eon.schema.BasinHoppingConfig attribute) adjust_fraction (eon.schema.BasinHoppingConfig attribute) adjust_period (eon.schema.BasinHoppingConfig attribute) AKMC akmc() (in module eon.akmc) AKMCState (class in eon.akmcstate) AKMCStateList (class in eon.akmcstatelist) all_field_ids() (in module eon.params_ssot) all_free_atoms (eon.schema.PrefactorConfig attribute) allocate_process_id() (eon.state.State method) allocate_unique_process_id() (in module eon.process_id) allowed_yaml_keys() (in module eon.params_ssot) alphanum_key() (in module eon.communicator) AMS amsbin (eon.schema.AMSEnvConfig attribute) amsel_discover_exit() (in module eon.amsel_superbasin_gate) AmselExit (class in eon.amsel_superbasin_gate) AmselSuperbasinReject amshome (eon.schema.AMSEnvConfig attribute) amsresources (eon.schema.AMSEnvConfig attribute) andersen_alpha (eon.schema.DynamicsConfig attribute) andersen_collision_period (eon.schema.DynamicsConfig attribute) append() (eon.fileio.Dynamics method) (eon.structure.Structure method) append_modified_process_table() (eon.askmc.ASKMC method) append_process_table() (eon.akmcstate.AKMCState method) (eon.prstate.PRState method) append_sb() (eon.fileio.Dynamics method) append_search_result() (eon.akmcstate.AKMCState method) append_state_table() (eon.statelist.StateList method) apply_gate_to_superbasin() (in module eon.amsel_superbasin_gate) aquirelock() (eon.locking.LockFile method) arrhenius_rate() (in module eon.approach) as_atom_free() (in module eon.structure) ase_to_structure() (in module eon.structure) ASKMC (class in eon.askmc) askmc_barrier_raise_param (eon.schema.CoarseGrainingConfig attribute) askmc_barrier_test_on (eon.schema.CoarseGrainingConfig attribute) askmc_confidence (eon.schema.CoarseGrainingConfig attribute) askmc_connections_test_on (eon.schema.CoarseGrainingConfig attribute) askmc_high_barrier_def (eon.schema.CoarseGrainingConfig attribute) atom_is_free() (eon.structure.Structure method) atomic_number() (in module eon.atoms) atomic_write() (in module eon.fileio) Atoms (in module eon.structure) available() (in module eon.pyeonclient_bridge) B backend (eon.schema.RgpotPot attribute), [1] basin_view_from_state() (in module eon.amsel_superbasin_gate) basinhopping() (in module eon.basinhopping) basis (eon.schema.AMSConfig attribute) (eon.schema.ASE_NWCHEM attribute) (eon.schema.RgpotPot attribute), [1] bb_boost_atom_list (eon.schema.HyperdynamicsConfig attribute) bb_ds_curvature (eon.schema.HyperdynamicsConfig attribute) bb_dvmax (eon.schema.HyperdynamicsConfig attribute) bb_rcut (eon.schema.HyperdynamicsConfig attribute) bb_rmd_time (eon.schema.HyperdynamicsConfig attribute) bb_stretch_threshold (eon.schema.HyperdynamicsConfig attribute) BFGS bh_minima (eon.schema.PathsConfig attribute) BHStates (class in eon.basinhopping) bias_potential (eon.schema.HyperdynamicsConfig attribute) bowl_active_atoms (eon.schema.SaddleSearchConfig attribute) bowl_breakout (eon.schema.SaddleSearchConfig attribute) box_to_length_angle() (in module eon.geometry.cell) brute_neighbor_list() (in module eon.geometry.neighbors) brute_neighbors (eon.schema.StructureComparisonConfig attribute) build_graph_from_superbasin() (in module eon.amsel_superbasin_gate) build_result() (eon.explorer.ProcessSearch method) bundled_job_name() (in module eon.communicator) BytesLike (in module eon.process_id) C c_mcamc() (in module eon.mcamc.mcamc) cancel() (eon.cancel.CancelToken method) cancel_job (eon.schema.CommunicatorConfig attribute) cancel_state() (eon.communicator.Communicator method) (eon.communicator.Local method) (eon.communicator.MPI method) (eon.communicator.Script method) (eon.communicator_inprocess.LocalInProcess method) Cancelled cancelled (eon.cancel.CancelToken property) CancelToken (class in eon.cancel) canonical_listed_value() (in module eon.config) CATALOG (in module eon._params_ssot_catalog) catalog() (in module eon.params_ssot) cell (eon.schema.MainConfig attribute) cg_knock_out_max_move (eon.schema.CGConfig attribute) cg_line_converged (eon.schema.CGConfig attribute) cg_line_search (eon.schema.CGConfig attribute) cg_max_iter_before_reset (eon.schema.CGConfig attribute) cg_max_iter_line_search (eon.schema.CGConfig attribute) cg_no_overshooting (eon.schema.CGConfig attribute) charge (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] (eon.schema.XTBPot attribute) check_command() (eon.communicator.Script method) check_consistency (eon.schema.Metatomic attribute) (eon.schema.RgpotPot attribute), [1] check_job() (eon.communicator.Local method) check_rotation (eon.schema.StructureComparisonConfig attribute) checkpoint (eon.schema.MainConfig attribute) ci_after (eon.schema.NudgedElasticBandConfig attribute) ci_mmf (eon.schema.NudgedElasticBandConfig attribute) ci_mmf_after (eon.schema.NudgedElasticBandConfig attribute) ci_mmf_angle (eon.schema.NudgedElasticBandConfig attribute) ci_mmf_ci_stability_count (eon.schema.NudgedElasticBandConfig attribute) ci_mmf_nsteps (eon.schema.NudgedElasticBandConfig attribute) ci_mmf_restore_unhelpful (eon.schema.NudgedElasticBandConfig attribute) cleanup() (eon.communicator.Local method) client_displace_type (eon.schema.SaddleSearchConfig attribute) client_environment() (in module eon.communicator) client_path (eon.schema.CommunicatorConfig attribute) ClientMinModeExplorer (class in eon.explorer) climbing_image_method (eon.schema.NudgedElasticBandConfig attribute) CNA cna() (in module eon.atoms) CNA_FCC (in module eon.atoms) CNA_HCP (in module eon.atoms) CNA_OTHER (in module eon.atoms) cnar() (in module eon.atoms) cnat() (in module eon.atoms) coerce_free() (in module eon.structure) Communicator (class in eon.communicator) CommunicatorError compile_process_table() (eon.askmc.ASKMC method) CON confidence (eon.schema.AKMCConfig attribute) confidence_correction (eon.schema.AKMCConfig attribute) confidence_scheme (eon.schema.AKMCConfig attribute) config (in module eon.config) ConfigClass (class in eon.config) ConfigKey (class in eon.config) ConfigSection (class in eon.config) configuration (eon.schema.PrefactorConfig attribute) confine_positive (eon.schema.SaddleSearchConfig attribute) confine_positive_boost (eon.schema.SaddleSearchConfig attribute) confine_positive_min_active (eon.schema.SaddleSearchConfig attribute) confine_positive_min_force (eon.schema.SaddleSearchConfig attribute) confine_positive_scale_ratio (eon.schema.SaddleSearchConfig attribute) connect_state_sets() (eon.akmcstatelist.AKMCStateList method) connect_states() (eon.akmcstatelist.AKMCStateList method) contains_state() (eon.superbasin.Superbasin method) converged_angle (eon.schema.DimerConfig attribute) converged_force (eon.schema.NudgedElasticBandConfig attribute) (eon.schema.OptimizerConfig attribute) (eon.schema.SaddleSearchConfig attribute) convergence_metric (eon.schema.OptimizerConfig attribute) coordination_numbers() (in module eon.geometry.neighbors) copy() (eon.structure.Structure method) corpus_dir() (in module eon.concorpus) COSMO covalent_scale (eon.schema.StructureComparisonConfig attribute) COVERED_YAML_SECTIONS (in module eon.params_ssot) CPMD cpmd_cut_off_ry (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] cpmd_functional (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] crystal_spacegroup() (in module eon.atoms) cut_global (eon.schema.ZBLPot attribute) cut_inner (eon.schema.ZBLPot attribute) cutoff_ry (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] cutOffRy (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] cv_threshold (eon.schema.AmselConfig attribute) D DEFAULT_DIR_MODE (in module eon.fileio) DEFAULT_FILE_MODE (in module eon.fileio) default_vacuum (eon.schema.MainConfig attribute) default_value (eon.schema.PrefactorConfig attribute) defaults_for() (in module eon.params_ssot) delete() (eon.superbasin.Superbasin method) delete_row() (eon.fileio.Table method) delete_row_func() (eon.fileio.Table method) dephase_loop_max (eon.schema.ParallelReplicaConfig attribute) dephase_loop_stop (eon.schema.ParallelReplicaConfig attribute) dephase_time (eon.schema.ParallelReplicaConfig attribute) deterministic (eon.schema.Metatomic attribute) deterministic_strict (eon.schema.Metatomic attribute) device (eon.schema.Metatomic attribute) (eon.schema.RgpotPot attribute), [1] DFT dijkstra() (eon.movie.Graph method) dimer_improved (eon.schema.DimerConfig attribute) dimer_max_iterations (eon.schema.DimerConfig attribute) dimer_remove_rotation (eon.schema.DimerConfig attribute) dimer_rotations_min (eon.schema.DimerConfig attribute) dimer_torque_max (eon.schema.DimerConfig attribute) dimer_torque_min (eon.schema.DimerConfig attribute) directories_with_con() (in module eon.concorpus) discover_decide (eon.schema.AmselConfig attribute) discover_decide_for_superbasin() (in module eon.amsel_superbasin_gate) DISCOVER_DECIDE_STATUSES (in module eon.amsel_superbasin_gate) disp_at_random (eon.schema.SaddleSearchConfig attribute) Displace (class in eon.displace) displace_1d (eon.schema.SaddleSearchConfig attribute) displace_all_listed (eon.schema.SaddleSearchConfig attribute) displace_atom_kmc_state_script (eon.schema.SaddleSearchConfig attribute) displace_atom_list (eon.schema.SaddleSearchConfig attribute) displace_least_coordinated_weight (eon.schema.SaddleSearchConfig attribute) displace_listed_atom_weight (eon.schema.SaddleSearchConfig attribute) displace_listed_type_weight (eon.schema.SaddleSearchConfig attribute) displace_magnitude (eon.schema.SaddleSearchConfig attribute) displace_max_coordination (eon.schema.SaddleSearchConfig attribute) displace_min_norm (eon.schema.SaddleSearchConfig attribute) displace_moved_only (eon.schema.RecyclingConfig attribute) displace_not_FCC_HCP_weight (eon.schema.SaddleSearchConfig attribute) displace_not_TCP_BCC_weight (eon.schema.SaddleSearchConfig attribute) displace_not_TCP_weight (eon.schema.SaddleSearchConfig attribute) displace_radius (eon.schema.SaddleSearchConfig attribute) displace_random_weight (eon.schema.SaddleSearchConfig attribute) displace_type_list (eon.schema.SaddleSearchConfig attribute) displace_under_coordinated_weight (eon.schema.SaddleSearchConfig attribute) displace_water_weight (eon.schema.SaddleSearchConfig attribute) DisplaceError displacement (eon.schema.BasinHoppingConfig attribute) displacement_distribution (eon.schema.BasinHoppingConfig attribute) DisplacementManager (class in eon.displace) distance_difference (eon.schema.StructureComparisonConfig attribute) dot() (eon.movie.Graph method) (in module eon.movie) Dynamics (class in eon.fileio) dynamics() (in module eon.movie) dynamics_linear_interpolation (eon.schema.SaddleSearchConfig attribute) dynamics_max_init_curvature (eon.schema.SaddleSearchConfig attribute) dynamics_record_interval (eon.schema.SaddleSearchConfig attribute) dynamics_state_check_interval (eon.schema.SaddleSearchConfig attribute) dynamics_temperature (eon.schema.SaddleSearchConfig attribute) E e_min_floor (eon.schema.AmselConfig attribute) e_min_init (eon.schema.AmselConfig attribute) e_min_step (eon.schema.AmselConfig attribute) EAM edgelist_to_statelist() (eon.askmc.ASKMC method) electronic_temperature (eon.schema.RgpotPot attribute), [1] (eon.schema.XTBPot attribute) elements (in module eon.atoms) emt_rasmussen (eon.schema.PotentialConfig attribute) end_state_table_path() (in module eon.escaperate) endpoints (eon.schema.ServeConfig attribute) energy_difference (eon.schema.StructureComparisonConfig attribute) energy_increment (eon.schema.CoarseGrainingConfig attribute) energy_output (eon.schema.Metatomic attribute) energy_uncertainty_output (eon.schema.Metatomic attribute) energy_weighted (eon.schema.NudgedElasticBandConfig attribute) EnergyLevel (class in eon.superbasinscheme) engine (eon.schema.AMSConfig attribute) (eon.schema.AMSIOConfig attribute) engine_library (eon.schema.RgpotPot attribute), [1] engine_path (eon.schema.RgpotPot attribute), [1] engine_root (eon.schema.RgpotPot attribute), [1] env_hash() (in module eon.process_catalog) eon module eon.__main__ module eon._forksafe module eon._params_ssot_catalog module eon._utils module eon.akmc module eon.akmcstate module eon.akmcstatelist module eon.amsel_superbasin_gate module eon.approach module eon.askmc module eon.atoms module eon.basinhopping module eon.cancel module eon.communicator module eon.communicator_inprocess module eon.concorpus module eon.config module eon.contracts module eon.contracts.load_outcome module eon.displace module eon.escaperate module eon.explorer module eon.fileio module eon.geometry module eon.geometry.cell module eon.geometry.neighbors module eon.geometry.pbc module eon.geometry.process module eon.geometry.wire module eon.job_result module eon.locking module eon.mcamc module eon.mcamc.mcamc module eon.movie module eon.mpiwait module eon.parallelreplica module eon.params_ssot module eon.process_catalog module eon.process_id module eon.prstate module eon.prstatelist module eon.pyeonclient_bridge module eon.recycling module eon.server module eon.state module eon.statelist module eon.structure module eon.superbasin module eon.superbasinscheme module EONClientError eq_rate (eon.schema.AKMCConfig attribute) estimate_condition() (in module eon.mcamc.mcamc) estimate_neb_eigenvalues (eon.schema.DebugConfig attribute) ew_ksp_max (eon.schema.NudgedElasticBandConfig attribute) ew_ksp_min (eon.schema.NudgedElasticBandConfig attribute) ew_trigger (eon.schema.NudgedElasticBandConfig attribute) explore() (eon.explorer.MinModeExplorer method) (eon.explorer.ServerMinModeExplorer method) Explorer (class in eon.explorer) ext_pot_path (eon.schema.PotentialConfig attribute) extensions_directory (eon.schema.Metatomic attribute) (eon.schema.RgpotPot attribute), [1] F fastest_path() (in module eon.movie) file_rows_to_structure_rows() (in module eon.structure) filter_epicenters() (eon.displace.Displace method) filter_fraction (eon.schema.PrefactorConfig attribute) filter_scheme (eon.schema.PrefactorConfig attribute) find_matching_process() (in module eon.escaperate) find_repeat() (eon.akmcstate.AKMCState method) find_row() (eon.fileio.Table method) find_value() (eon.fileio.Table method) finish_minimization() (eon.explorer.ProcessSearch method) finish_search() (eon.explorer.ProcessSearch method) finite_angle (eon.schema.DimerConfig attribute) finite_difference (eon.schema.MainConfig attribute) FIRE fixed_mask() (eon.structure.Structure method) force_output (eon.schema.Metatomic attribute) forcefield (eon.schema.AMSConfig attribute) (eon.schema.AMSIOConfig attribute) FPE frame_texts_for_paths() (in module eon.concorpus) free (eon.structure.Structure property) free_mask() (eon.structure.Structure method) free_r() (eon.structure.Structure method) from_conframe() (eon.structure.Structure class method) from_eon_config() (eon._utils.ScriptConfig class method) from_matter() (in module eon.pyeonclient_bridge) functional (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] G gateway_port (eon.schema.ServeConfig attribute) gen_ids_from_con() (in module eon._utils) generate_corresponding_states() (eon.recycling.SB_Recycling method) generate_displacement() (eon.explorer.MinModeExplorer method) geometric_spring (eon.schema.NudgedElasticBandConfig attribute) geometry_wire_lists() (in module eon.geometry.wire) get() (eon.fileio.Dynamics method) (eon.fileio.ini method) get_akmc_metadata() (in module eon.akmc) get_askmc_metadata() (eon.askmc.ASKMC method) get_bad_saddle_count() (eon.akmcstate.AKMCState method) get_bundle_size() (eon.communicator.Communicator method) get_column() (eon.fileio.Table method) get_communicator() (in module eon.communicator) get_confidence() (eon.akmcstate.AKMCState method) (eon.superbasin.Superbasin method) get_containing_superbasin() (eon.superbasinscheme.SuperbasinScheme method) get_count() (eon.superbasinscheme.TransitionCounting method) get_displacement() (eon.displace.Displace method) (eon.displace.Water method) get_displacement_atom_list() (eon.state.State method) get_energy() (eon.state.State method) get_energy_increment() (eon.superbasinscheme.EnergyLevel method) get_fastest_process_id() (in module eon.movie) get_fastest_process_rate() (in module eon.movie) get_good_saddle_count() (eon.akmcstate.AKMCState method) get_job() (eon.explorer.ProcessSearch method) get_lowest_barrier() (eon.akmcstate.AKMCState method) get_lowest_confidence_state() (eon.superbasin.Superbasin method) get_mappings() (in module eon.atoms) get_minmodexplorer() (in module eon.explorer) get_modified_process_table() (eon.askmc.ASKMC method) get_moved_indices() (eon.recycling.Recycling method) get_num_procs() (eon.state.State method) get_num_states() (eon.statelist.StateList method) get_number_in_progress() (eon.communicator.Local method) (eon.communicator.MPI method) (eon.communicator.Script method) (eon.communicator_inprocess.LocalInProcess method) get_number_of_searches() (eon.akmcstate.AKMCState method) get_pr_metadata() (in module eon.escaperate) (in module eon.parallelreplica) get_previous_state() (eon.state.State method) get_prng_state() (in module eon.fileio) get_proc_random_count() (eon.akmcstate.AKMCState method) get_process() (eon.state.State method) get_process_atoms() (in module eon.geometry.process) get_process_id() (eon.askmc.ASKMC method) (eon.recycling.SB_Recycling method) get_process_ids() (eon.state.State method) get_process_mode() (eon.akmcstate.AKMCState method) get_process_product() (eon.akmcstate.AKMCState method) (eon.state.State method) get_process_reactant() (eon.akmcstate.AKMCState method) (eon.state.State method) get_process_saddle() (eon.akmcstate.AKMCState method) get_process_table() (eon.akmcstate.AKMCState method) (eon.state.State method) get_product_state() (eon.statelist.StateList method) get_queue_size() (eon.communicator.Communicator method) (eon.communicator.Local method) (eon.communicator.MPI method) (eon.communicator.Script method) (eon.communicator_inprocess.LocalInProcess method) get_queued_jobs() (eon.communicator.Script method) get_random_minimum() (eon.basinhopping.BHStates method) get_ratetable() (eon.akmcstate.AKMCState method) (eon.askmc.ASKMC method) get_reactant() (eon.state.State method) get_ready_ranks() (eon.communicator.MPI method) get_real_process_table() (eon.askmc.ASKMC method) get_relevant_procids() (eon.akmcstate.AKMCState method) get_repeats() (eon.akmcstate.AKMCState method) get_results() (eon.communicator.Communicator method) (eon.communicator.Local method) (eon.communicator.MPI method) (eon.communicator.Script method) (eon.communicator_inprocess.LocalInProcess method) get_rotation_matrix() (in module eon.atoms) get_row() (eon.fileio.Table method) get_rows() (eon.fileio.Table method) get_saddle() (eon.explorer.ProcessSearch method) get_saddle_file() (eon.explorer.ProcessSearch method) get_state() (eon.statelist.StateList method) get_statelist() (eon.superbasinscheme.EnergyLevel method) (in module eon.akmc) (in module eon.escaperate) (in module eon.parallelreplica) get_superbasin_scheme() (in module eon.akmc) get_time() (eon.akmcstate.AKMCState method) (eon.prstate.PRState method) get_time_by_temp() (eon.akmcstate.AKMCState method) get_total_saddle_count() (eon.akmcstate.AKMCState method) get_trajectory() (in module eon.movie) get_unique_saddle_count() (eon.akmcstate.AKMCState method) getboolean() (eon.fileio.ini method) getfloat() (eon.fileio.ini method) getint() (eon.fileio.ini method) GHA GPG GPR Graph (class in eon.movie) guess_precision() (in module eon.mcamc.mcamc) H harvest_job_files() (in module eon.communicator) has_field() (in module eon.params_ssot) highs (eon.schema.XtsciConfig attribute) host (eon.schema.ServeConfig attribute) (eon.schema.SocketNWChemPot attribute) I identical() (in module eon.atoms) IDPP ids_or_sequential() (eon.structure.Structure method) images (eon.schema.NudgedElasticBandConfig attribute) in_array() (eon.askmc.ASKMC method) in_progress_search_count() (eon.communicator.Communicator method) inc_proc_random_count() (eon.akmcstate.AKMCState method) inc_repeats() (eon.akmcstate.AKMCState method) inc_time() (eon.prstate.PRState method) incomplete (eon.schema.PathsConfig attribute) increment_time() (eon.akmcstate.AKMCState method) indistinguishable_atoms (eon.schema.StructureComparisonConfig attribute) info_txt_path() (in module eon.fileio) INI ini (class in eon.fileio) init() (eon.config.ConfigClass method) (eon.displace.Undercoordinated method) (eon.fileio.Table method) init_force_threshold (eon.schema.NudgedElasticBandConfig attribute) init_from_cli() (eon.config.ConfigClass method) init_max_iterations (eon.schema.NudgedElasticBandConfig attribute) init_max_move (eon.schema.NudgedElasticBandConfig attribute) initial_path_in (eon.schema.NudgedElasticBandConfig attribute) initial_random_structure_probability (eon.schema.BasinHoppingConfig attribute) initial_state_pool_size (eon.schema.BasinHoppingConfig attribute) initializer (eon.schema.NudgedElasticBandConfig attribute) input_block (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] input_format (eon.schema.MainConfig attribute) insert() (in module eon.process_catalog) install() (in module eon._forksafe) interactive_shell (eon.schema.DebugConfig attribute) internal_motion() (in module eon.atoms) IRA is_equal() (eon.askmc.ASKMC method) islocked() (eon.locking.LockFile method) J job (eon.schema.MainConfig attribute) jobs_in (eon.schema.PathsConfig attribute) jobs_out (eon.schema.PathsConfig attribute) jobs_per_bundle (eon.schema.CommunicatorConfig attribute) JOTA jump_max (eon.schema.BasinHoppingConfig attribute) jump_steps (eon.schema.BasinHoppingConfig attribute) K K_B (in module eon.approach) kdb (eon.schema.PathsConfig attribute) kdb_dc (eon.schema.KDBConfig attribute) kdb_mac (eon.schema.KDBConfig attribute) kdb_name (eon.schema.KDBConfig attribute) kdb_nf (eon.schema.KDBConfig attribute) kdb_only (eon.schema.KDBConfig attribute) kdb_scratch (eon.schema.PathsConfig attribute) keep_all_result_files (eon.schema.DebugConfig attribute) keep_bad_saddles (eon.schema.DebugConfig attribute) kmc_step() (in module eon.akmc) KNOWN_BAD_TERMINATIONS (eon.akmcstate.AKMCState attribute) KNOWN_SADDLE (eon.akmcstate.AKMCState attribute) known_saddles (eon.schema.ProcessSearchConfig attribute) known_saddles() (eon.akmcstate.AKMCState method) L Lab-COSMO lambertw() (in module eon.akmcstate) lammps_logging (eon.schema.PotentialConfig attribute) lammps_threads (eon.schema.PotentialConfig attribute) langevin_friction (eon.schema.DynamicsConfig attribute) LBFGS lbfgs_accept (eon.schema.LBFGSConfig attribute) lbfgs_angle_reset (eon.schema.LBFGSConfig attribute) lbfgs_auto_scale (eon.schema.LBFGSConfig attribute) lbfgs_cautious_alpha (eon.schema.LBFGSConfig attribute) lbfgs_cautious_eps (eon.schema.LBFGSConfig attribute) lbfgs_curvature (eon.schema.LBFGSConfig attribute) lbfgs_distance_reset (eon.schema.LBFGSConfig attribute) lbfgs_extra_updates (eon.schema.LBFGSConfig attribute) lbfgs_h0 (eon.schema.LBFGSConfig attribute) lbfgs_inverse_curvature (eon.schema.LBFGSConfig attribute) lbfgs_max_inverse_curvature (eon.schema.LBFGSConfig attribute) lbfgs_memory (eon.schema.LBFGSConfig attribute) lbfgs_precon (eon.schema.LBFGSConfig attribute) lbfgs_precon_A (eon.schema.LBFGSConfig attribute) lbfgs_precon_mu (eon.schema.LBFGSConfig attribute) lbfgs_precon_rcut (eon.schema.LBFGSConfig attribute) lbfgs_project_rigid (eon.schema.LBFGSConfig attribute) lbfgs_secant (eon.schema.LBFGSConfig attribute) lbfgs_step (eon.schema.LBFGSConfig attribute) least_coordinated() (in module eon.geometry.neighbors) Leastcoordinated (class in eon.displace) length_angle_to_box() (in module eon.geometry.cell) length_unit (eon.schema.Metatomic attribute) (eon.schema.RgpotPot attribute), [1] libmcamc (in module eon.mcamc.mcamc) libpath (in module eon.mcamc.mcamc) ListedAtoms (class in eon.displace) ListedTypes (class in eon.displace) load_end_state_table() (in module eon.escaperate) load_frame_text() (in module eon.concorpus) load_known_bad_saddles() (eon.akmcstate.AKMCState method) load_mode() (in module eon.fileio) load_outcome() (in module eon.contracts.load_outcome) load_persisted_split() (in module eon.amsel_superbasin_gate) load_potfiles() (in module eon.fileio) load_process_table() (eon.akmcstate.AKMCState method) (eon.prstate.PRState method) load_result() (eon.explorer.ProcessSearch method) load_state_table() (eon.statelist.StateList method) load_wuid() (eon.explorer.Explorer method) loadcon() (in module eon.fileio) loadcons() (in module eon.fileio) loadposcar() (in module eon.fileio) loadposcars() (in module eon.fileio) loadxyz() (in module eon.fileio) Local (class in eon.communicator) LocalInProcess (class in eon.communicator_inprocess) LockFile (class in eon.locking) locsearch() (eon.askmc.ASKMC method) log_potential (eon.schema.PotentialConfig attribute) logger (in module eon.akmc) (in module eon.akmcstate) (in module eon.akmcstatelist) (in module eon.amsel_superbasin_gate) (in module eon.askmc) (in module eon.atoms) (in module eon.basinhopping) (in module eon.communicator) (in module eon.communicator_inprocess) (in module eon.concorpus) (in module eon.displace) (in module eon.escaperate) (in module eon.explorer) (in module eon.fileio) (in module eon.mcamc.mcamc) (in module eon.mpiwait) (in module eon.parallelreplica) (in module eon.process_catalog) (in module eon.prstate) (in module eon.prstatelist) (in module eon.state) (in module eon.statelist) (in module eon.superbasin) (in module eon.superbasinscheme) M main() (in module eon.akmc) (in module eon.basinhopping) (in module eon.escaperate) (in module eon.parallelreplica) (in module eon.server) main_directory (eon.schema.PathsConfig attribute) make_basin() (eon.superbasinscheme.SuperbasinScheme method) make_basin_from_sets() (eon.superbasinscheme.SuperbasinScheme method) make_bundles() (eon.communicator.Communicator method) make_displacement() (eon.displace.Displace method) (eon.displace.DisplacementManager method) (eon.displace.Leastcoordinated method) (eon.displace.ListedAtoms method) (eon.displace.ListedTypes method) (eon.displace.NotFCCorHCP method) (eon.displace.NotTCP method) (eon.displace.NotTCPorBCC method) (eon.displace.Random method) (eon.displace.Undercoordinated method) (eon.displace.Water method) make_graph() (in module eon.movie) make_jobs() (eon.explorer.ClientMinModeExplorer method) (eon.explorer.ServerMinModeExplorer method) make_movie() (in module eon.movie) make_searches() (in module eon.basinhopping) (in module eon.escaperate) (in module eon.parallelreplica) make_suggestion() (eon.recycling.Recycling method) (eon.recycling.SB_Recycling method) (in module eon.process_catalog) make_template_input (eon.schema.SocketNWChemPot attribute) manifold (eon.schema.XtsciConfig attribute) mass_weight_factor (eon.schema.RecyclingConfig attribute) match() (in module eon.atoms) max_displacement_algorithm (eon.schema.BasinHoppingConfig attribute) max_energy (eon.schema.SaddleSearchConfig attribute) max_force_calls (eon.schema.MainConfig attribute) max_iterations (eon.schema.LanczosConfig attribute) (eon.schema.OptimizerConfig attribute) (eon.schema.RgpotPot attribute), [1] (eon.schema.SaddleSearchConfig attribute) (eon.schema.XTBPot attribute) max_jobs (eon.schema.CommunicatorConfig attribute) max_kmc_steps (eon.schema.AKMCConfig attribute) max_move (eon.schema.OptimizerConfig attribute) max_rate (eon.schema.AKMCConfig attribute) max_row() (eon.fileio.Table method) max_single_displace (eon.schema.SaddleSearchConfig attribute) max_size (eon.schema.CoarseGrainingConfig attribute) max_step_size (eon.schema.SaddleSearchConfig attribute) max_value (eon.schema.PrefactorConfig attribute) max_value() (eon.fileio.Table method) mem_in_gb (eon.schema.SocketNWChemPot attribute) memory (eon.schema.ASE_NWCHEM attribute) memory_mb (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] method (eon.schema.SaddleSearchConfig attribute) (eon.schema.XtsciConfig attribute) min_displacement (eon.schema.PrefactorConfig attribute) min_mode_method (eon.schema.SaddleSearchConfig attribute) min_row() (eon.fileio.Table method) min_value (eon.schema.PrefactorConfig attribute) min_value() (eon.fileio.Table method) minimization_offset (eon.schema.ProcessSearchConfig attribute) minimize_endpoints (eon.schema.NudgedElasticBandConfig attribute) minimize_endpoints_for_ipath (eon.schema.NudgedElasticBandConfig attribute) minimize_first (eon.schema.ProcessSearchConfig attribute) MinModeExplorer (class in eon.explorer) mirror_con_path() (in module eon.concorpus) mirror_con_text() (in module eon.concorpus) missed_connections() (eon.askmc.ASKMC method) missed_low_barriers() (eon.askmc.ASKMC method) MLIP mmf_peak_tolerance (eon.schema.NudgedElasticBandConfig attribute) mod_processtable_head_fmt (in module eon.askmc) mod_processtable_header (in module eon.askmc) model (eon.schema.AMSConfig attribute) (eon.schema.AMSIOConfig attribute) model_path (eon.schema.Metatomic attribute) (eon.schema.RgpotPot attribute), [1] modify_config() (in module eon.fileio) module eon eon.__main__ eon._forksafe eon._params_ssot_catalog eon._utils eon.akmc eon.akmcstate eon.akmcstatelist eon.amsel_superbasin_gate eon.approach eon.askmc eon.atoms eon.basinhopping eon.cancel eon.communicator eon.communicator_inprocess eon.concorpus eon.config eon.contracts eon.contracts.load_outcome eon.displace eon.escaperate eon.explorer eon.fileio eon.geometry eon.geometry.cell eon.geometry.neighbors eon.geometry.pbc eon.geometry.process eon.geometry.wire eon.job_result eon.locking eon.mcamc eon.mcamc.mcamc eon.movie eon.mpiwait eon.parallelreplica eon.params_ssot eon.process_catalog eon.process_id eon.prstate eon.prstatelist eon.pyeonclient_bridge eon.recycling eon.server eon.state eon.statelist eon.structure eon.superbasin eon.superbasinscheme molecule_list (eon.schema.SaddleSearchConfig attribute) move_distance (eon.schema.RecyclingConfig attribute) MPI (class in eon.communicator) mpi_launcher (eon.schema.ASE_NWCHEM attribute) mpi_poll_period (eon.schema.PotentialConfig attribute) mpiwait() (in module eon.mpiwait) multiplicity (eon.schema.ASE_NWCHEM attribute) (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] N n_symmetry_rotations (eon.schema.Metatomic attribute) name_prefix (eon.schema.CommunicatorConfig attribute) NEB neb_climbing_image_band_slack (eon.schema.NudgedElasticBandConfig attribute) neb_climbing_image_converged_only (eon.schema.NudgedElasticBandConfig attribute) neb_doubly_nudged (eon.schema.NudgedElasticBandConfig attribute) neb_doubly_nudged_switching (eon.schema.NudgedElasticBandConfig attribute) neb_elastic_band (eon.schema.NudgedElasticBandConfig attribute) neb_max_iterations (eon.schema.NudgedElasticBandConfig attribute) neb_mmf_estimator (eon.schema.DebugConfig attribute) neighbor_cutoff (eon.schema.StructureComparisonConfig attribute) neighbor_list() (in module eon.geometry.neighbors) neighbor_list_linkcell() (in module eon.geometry.neighbors) neighbor_list_pairs() (in module eon.geometry.neighbors) neighbor_list_vectors() (in module eon.geometry.neighbors) neighbors() (eon.movie.Graph method) NLCG nodes() (eon.movie.Graph method) non_conservative (eon.schema.Metatomic attribute) nonlocal_count_abort (eon.schema.SaddleSearchConfig attribute) nonlocal_distance_abort (eon.schema.SaddleSearchConfig attribute) nonnegative_displacement_abort (eon.schema.SaddleSearchConfig attribute) normalize_atom_list_str() (in module eon._utils) normalize_yaml_default() (in module eon.params_ssot) nose_mass (eon.schema.DynamicsConfig attribute) not_HCP_or_FCC() (in module eon.atoms) not_TCP() (in module eon.atoms) not_TCP_or_BCC() (in module eon.atoms) NotFCCorHCP (class in eon.displace) NotTCP (class in eon.displace) NotTCPorBCC (class in eon.displace) np_mcamc() (in module eon.mcamc.mcamc) nproc (eon.schema.ASE_NWCHEM attribute) (eon.schema.ASE_ORCA attribute) num_jobs (eon.schema.CommunicatorConfig attribute) number_of_CPUs (eon.schema.CommunicatorConfig attribute) number_of_transitions (eon.schema.CoarseGrainingConfig attribute) numElements (in module eon.atoms) nwchem_basis (eon.schema.RgpotPot attribute), [1] nwchem_charge (eon.schema.RgpotPot attribute), [1] nwchem_multiplicity (eon.schema.RgpotPot attribute), [1] nwchem_path (eon.schema.ASE_NWCHEM attribute) nwchem_scf_type (eon.schema.RgpotPot attribute), [1] nwchem_settings (eon.schema.SocketNWChemPot attribute) nwchem_theory (eon.schema.RgpotPot attribute), [1] O OIDC old_tangent (eon.schema.NudgedElasticBandConfig attribute) om_k_max (eon.schema.NudgedElasticBandConfig attribute) om_k_min (eon.schema.NudgedElasticBandConfig attribute) om_k_scale (eon.schema.NudgedElasticBandConfig attribute) om_optimize_k (eon.schema.NudgedElasticBandConfig attribute) on_error (eon.schema.AmselConfig attribute) onsager_machlup (eon.schema.NudgedElasticBandConfig attribute) openblas_library() (in module eon._forksafe) opt_backend (eon.schema.OptimizerConfig attribute) opt_method (eon.schema.DimerConfig attribute) (eon.schema.OptimizerConfig attribute) ORCA orca_path (eon.schema.ASE_ORCA attribute) outcome_to_json() (in module eon.contracts.load_outcome) P pack_frame_key() (in module eon.process_catalog) pair_cutoff (eon.schema.PotentialConfig attribute) pair_switch_width (eon.schema.PotentialConfig attribute) parallelreplica() (in module eon.escaperate) (in module eon.parallelreplica) params_path (eon.schema.RgpotPot attribute), [1] paramset (eon.schema.RgpotPot attribute), [1] (eon.schema.XTBPot attribute) parse_atom_list_str() (in module eon._utils) parse_results() (in module eon.fileio) path_beads (eon.schema.DynamicsConfig attribute) path_eco_omega_max (eon.schema.DynamicsConfig attribute) path_gle_file (eon.schema.DynamicsConfig attribute) path_pile_scale (eon.schema.DynamicsConfig attribute) path_pile_tau (eon.schema.DynamicsConfig attribute) path_seed (eon.schema.DynamicsConfig attribute) path_springs (eon.schema.DynamicsConfig attribute) PBC pbc (eon.schema.MainConfig attribute) (eon.structure.Structure property) pbc() (in module eon.geometry.pbc) pbc_eon_legacy() (in module eon.geometry.pbc) PDM per_atom_norm() (in module eon.geometry.pbc) per_atom_norm_gen() (in module eon.geometry.pbc) PeriodicSpec (in module eon.geometry.neighbors) (in module eon.geometry.pbc) permanent_dir (eon.schema.RgpotPot attribute), [1] perp_force_ratio (eon.schema.SaddleSearchConfig attribute) persist_split() (in module eon.amsel_superbasin_gate) PET-MAD phva_atoms (eon.schema.LanczosConfig attribute) point_energy_match() (in module eon.atoms) points_energies_match() (in module eon.atoms) population_gap() (eon.akmcstate.AKMCState method) port (eon.schema.ServeConfig attribute) (eon.schema.SocketNWChemPot attribute) post_transition_time (eon.schema.ParallelReplicaConfig attribute) potential (eon.schema.PotentialConfig attribute) potential_files (eon.schema.PathsConfig attribute) potentials_path (eon.schema.PotentialConfig attribute) precon (eon.schema.XtsciConfig attribute) prepared_imbalance() (in module eon.approach) priorityDictionary (class in eon.movie) prng_state_path() (in module eon.fileio) proc_mode_path() (eon.akmcstate.AKMCState method) proc_product_path() (eon.state.State method) proc_reactant_path() (eon.state.State method) proc_results_path() (eon.state.State method) proc_saddle_path() (eon.akmcstate.AKMCState method) proc_stdout_path() (eon.state.State method) process_id_from_parts() (in module eon.process_id) process_result() (eon.explorer.ProcessSearch method) processes() (in module eon.movie) ProcessSearch (class in eon.explorer) processtable_head_fmt (eon.akmcstate.AKMCState attribute) (eon.prstate.PRState attribute) (in module eon.askmc) processtable_header (eon.akmcstate.AKMCState attribute) (eon.prstate.PRState attribute) (in module eon.askmc) processtable_line (eon.akmcstate.AKMCState attribute) (eon.prstate.PRState attribute) (in module eon.askmc) PRState (class in eon.prstate) PRStateList (class in eon.prstatelist) push_apart_distance (eon.schema.BasinHoppingConfig attribute) Q qm_steepest_descent (eon.schema.QuickMinConfig attribute) qn_step (eon.schema.XtsciConfig attribute) QTST quenching_steps (eon.schema.BasinHoppingConfig attribute) query() (in module eon.process_catalog) queued_jobs (eon.schema.CommunicatorConfig attribute) queued_search_count() (eon.communicator.Communicator method) quiet (eon.schema.MainConfig attribute) QUIT (in module eon.mpiwait) quit_early (eon.schema.LanczosConfig attribute) R raise_if_cancelled() (eon.cancel.CancelToken method) raiseup() (eon.askmc.ASKMC method) Random (class in eon.displace) random_mode (eon.schema.SaddleSearchConfig attribute) random_rotation (eon.schema.Metatomic attribute) random_seed (eon.schema.MainConfig attribute) ranks_per_image (eon.schema.RgpotPot attribute), [1] rate_at_kT() (eon.akmcstate.AKMCState method) rate_estimation (eon.schema.PrefactorConfig attribute) rate_threshold (eon.schema.CoarseGrainingConfig attribute) RateThreshold (class in eon.superbasinscheme) read() (eon.fileio.ini method) (eon.fileio.Table method) read_data() (eon.superbasin.Superbasin method) (eon.superbasinscheme.EnergyLevel method) (eon.superbasinscheme.RateThreshold method) (eon.superbasinscheme.SuperbasinScheme method) (eon.superbasinscheme.TransitionCounting method) read_metadata() (eon.recycling.SB_Recycling method) read_recycling_metadata() (eon.recycling.Recycling method) read_return_files_manifest() (in module eon.communicator) recurrence_time() (in module eon.approach) Recycling (class in eon.recycling) refine_opt_method (eon.schema.RefineConfig attribute) refine_threshold (eon.schema.RefineConfig attribute) refine_transition (eon.schema.ParallelReplicaConfig attribute) register_bad_saddle() (eon.akmcstate.AKMCState method) register_extra_results (eon.schema.DebugConfig attribute) register_known_saddle() (eon.akmcstate.AKMCState method) register_process() (eon.akmcstatelist.AKMCStateList method) (eon.prstatelist.PRStateList method) register_results() (eon.explorer.ClientMinModeExplorer method) (eon.explorer.ServerMinModeExplorer method) (in module eon.basinhopping) (in module eon.escaperate) (in module eon.parallelreplica) register_transition() (eon.askmc.ASKMC method) (eon.superbasinscheme.EnergyLevel method) (eon.superbasinscheme.RateThreshold method) (eon.superbasinscheme.SuperbasinScheme method) (eon.superbasinscheme.TransitionCounting method) remove_duplicates (eon.schema.KDBConfig attribute) remove_net_force (eon.schema.MainConfig attribute) remove_net_translation() (in module eon.atoms) remove_rotation (eon.schema.SaddleSearchConfig attribute) remove_translation (eon.schema.StructureComparisonConfig attribute) remove_tree_and_empty_parents() (in module eon.fileio) removelock() (eon.locking.LockFile method) replicas (eon.schema.ServeConfig attribute) reset() (eon.cancel.CancelToken method) reset_communicators() (in module eon.communicator) reset_repeats() (eon.akmcstate.AKMCState method) resources (eon.schema.AMSConfig attribute) result_files_path (eon.schema.DebugConfig attribute) results (eon.schema.PathsConfig attribute) results_mapping() (in module eon.job_result) RETURN_FILES_MANIFEST (in module eon.communicator) RFO RMS root_path (eon._utils.ScriptConfig attribute) rot_match() (in module eon.atoms) rotate() (in module eon.atoms) rotate_water() (eon.displace.Water static method) rotations_max (eon.schema.DimerConfig attribute) rotm() (in module eon.atoms) RPC RPMD RTDB run_resume_jobs() (eon.communicator.MPI method) S S-IDPP save() (eon.explorer.ServerMinModeExplorer method) save_askmc_metadata() (eon.askmc.ASKMC method) save_end_state_table() (in module eon.escaperate) save_jobids() (eon.communicator.Script method) save_known_saddles() (in module eon.fileio) save_mode() (in module eon.fileio) save_modified_process_table() (eon.askmc.ASKMC method) save_prng_state() (in module eon.fileio) save_process_table() (eon.akmcstate.AKMCState method) (eon.prstate.PRState method) save_result() (eon.explorer.ProcessSearch method) save_results_dat() (in module eon.fileio) save_state_table() (eon.statelist.StateList method) save_stdout (eon.schema.DebugConfig attribute) save_suggestions (eon.schema.RecyclingConfig attribute) save_wuid() (eon.explorer.Explorer method) savecon() (in module eon.fileio) saveposcar() (in module eon.fileio) SB_Recycling (class in eon.recycling) scalar_fields() (in module eon.params_ssot) SCF scf_maxiter (eon.schema.ASE_NWCHEM attribute) scf_thresh (eon.schema.ASE_NWCHEM attribute) scf_type (eon.schema.RgpotPot attribute), [1] scm_pythondir (eon.schema.AMSEnvConfig attribute) scm_tmpdir (eon.schema.AMSEnvConfig attribute) scmlicense (eon.schema.AMSEnvConfig attribute) scratch (eon.schema.PathsConfig attribute) scratch_dir (eon.schema.RgpotPot attribute), [1] scratch_path (eon._utils.ScriptConfig attribute) Script (class in eon.communicator) script_path (eon._utils.ScriptConfig attribute) (eon.schema.CommunicatorConfig attribute) ScriptConfig (class in eon._utils) sd_alpha (eon.schema.SDConfig attribute) sd_two_point (eon.schema.SDConfig attribute) search_result_header (eon.prstate.PRState attribute) section_fields() (in module eon.params_ssot) select_job_runner() (in module eon.server) server() (in module eon.server) server_side_process_search (eon.schema.AKMCConfig attribute) ServerMinModeExplorer (class in eon.explorer) set() (eon.fileio.ini method) set_bad_saddle_count() (eon.akmcstate.AKMCState method) set_energy() (eon.state.State method) set_good_saddle_count() (eon.akmcstate.AKMCState method) set_unique_saddle_count() (eon.akmcstate.AKMCState method) setdefault() (eon.movie.priorityDictionary method) setup_mmf_peaks (eon.schema.NudgedElasticBandConfig attribute) shortest_path() (eon.movie.Graph method) SIAM SIDPP sidpp_growth_alpha (eon.schema.NudgedElasticBandConfig attribute) signal_handler() (in module eon.mpiwait) significant_structure (eon.schema.BasinHoppingConfig attribute) SIMD simpleinput (eon.schema.ASE_ORCA attribute) single_atom_displace (eon.schema.BasinHoppingConfig attribute) smallest() (eon.movie.priorityDictionary method) SOFI solid_state (eon.schema.NudgedElasticBandConfig attribute) solid_state_pressure (eon.schema.NudgedElasticBandConfig attribute) solid_state_weight (eon.schema.NudgedElasticBandConfig attribute) sort_nicely() (in module eon.communicator) spring (eon.schema.NudgedElasticBandConfig attribute) start_minimization() (eon.explorer.ProcessSearch method) start_search() (eon.explorer.ProcessSearch method) State (class in eon.state) state_check_interval (eon.schema.ParallelReplicaConfig attribute) state_file (eon.schema.CoarseGrainingConfig attribute) state_path() (eon.statelist.StateList method) state_save_interval (eon.schema.ParallelReplicaConfig attribute) StateList (class in eon.statelist) states (eon.schema.PathsConfig attribute) status_pair() (in module eon.amsel_superbasin_gate) stdev_rotation (eon.schema.SaddleSearchConfig attribute) stdev_translation (eon.schema.SaddleSearchConfig attribute) step() (eon.superbasin.Superbasin method) (in module eon.escaperate) (in module eon.parallelreplica) steps (eon.schema.BasinHoppingConfig attribute) stop_after_transition (eon.schema.ParallelReplicaConfig attribute) stop_clients() (eon.communicator.MPI method) stop_criterion (eon.schema.DebugConfig attribute) store_frame_text() (in module eon.concorpus) store_known_bad_saddle() (eon.akmcstate.AKMCState method) stored_frame_text() (in module eon.concorpus) Structure (class in eon.structure) structure_order() (in module eon.structure) structure_to_ase() (in module eon.structure) StructureLike (in module eon.geometry.neighbors) submit_job (eon.schema.CommunicatorConfig attribute) submit_jobs() (eon.communicator.Communicator method) (eon.communicator.Local method) (eon.communicator.MPI method) (eon.communicator.Script method) (eon.communicator_inprocess.LocalInProcess method) Superbasin (class in eon.superbasin) superbasin_confidence (eon.schema.CoarseGrainingConfig attribute) superbasin_recycling (eon.schema.PathsConfig attribute) superbasin_scheme (eon.schema.CoarseGrainingConfig attribute) superbasins (eon.schema.PathsConfig attribute) SuperbasinScheme (class in eon.superbasinscheme) survival() (in module eon.approach) swap_probability (eon.schema.BasinHoppingConfig attribute) symbol_for_z() (in module eon.atoms) T Table (class in eon.fileio) TableException target_ratio (eon.schema.BasinHoppingConfig attribute) target_trajectory (eon.schema.DebugConfig attribute) task_name (eon.schema.RgpotPot attribute), [1] temperature (eon.schema.MainConfig attribute) (eon.schema.NudgedElasticBandConfig attribute) theory (eon.schema.RgpotPot attribute), [1] thermally_accessible_buffer (eon.schema.AKMCConfig attribute) thermally_accessible_window (eon.schema.AKMCConfig attribute) thermostat (eon.schema.DynamicsConfig attribute) time (eon.schema.DynamicsConfig attribute) time_step (eon.schema.DynamicsConfig attribute) (eon.schema.FIREConfig attribute) (eon.schema.OptimizerConfig attribute) (eon.schema.QuickMinConfig attribute) time_step_max (eon.schema.FIREConfig attribute) title (eon.schema.Cpmd attribute) (eon.schema.RgpotPot attribute), [1] to_conframe() (eon.structure.Structure method) to_matter() (in module eon.pyeonclient_bridge) tolerance (eon.schema.LanczosConfig attribute) torch_determinism_strict (eon.schema.RgpotPot attribute), [1] traj_id() (in module eon.concorpus) TransitionCounting (class in eon.superbasinscheme) tryint() (in module eon.communicator) tunnel_wall_points (eon.schema.NudgedElasticBandConfig attribute) type (eon.schema.CommunicatorConfig attribute) U uhf (eon.schema.RgpotPot attribute), [1] (eon.schema.XTBPot attribute) unbundle() (eon.communicator.Communicator method) uncertainty_threshold (eon.schema.Metatomic attribute) (eon.schema.RgpotPot attribute), [1] Undercoordinated (class in eon.displace) unix_socket_mode (eon.schema.SocketNWChemPot attribute) unix_socket_path (eon.schema.SocketNWChemPot attribute) unpack_frame_key() (in module eon.process_catalog) update_lowest_barrier() (eon.akmcstate.AKMCState method) use_askmc (eon.schema.CoarseGrainingConfig attribute) use_covalent (eon.schema.StructureComparisonConfig attribute) use_kdb (eon.schema.KDBConfig attribute) use_mcamc (eon.schema.CoarseGrainingConfig attribute) use_mean_time (eon.schema.DebugConfig attribute) use_recycling (eon.schema.RecyclingConfig attribute) use_sb_recycling (eon.schema.RecyclingConfig attribute) V variant_base (eon.schema.Metatomic attribute) variant_energy (eon.schema.Metatomic attribute) variant_energy_uncertainty (eon.schema.Metatomic attribute) variant_force (eon.schema.Metatomic attribute) VASP version (in module eon) void_bias_fraction (eon.schema.SaddleSearchConfig attribute) W was_queried() (in module eon.process_catalog) Water (class in eon.displace) within_radius (eon.schema.PrefactorConfig attribute) write() (eon.fileio.Table method) write_akmc_metadata() (in module eon.akmc) write_con_forces (eon.schema.MainConfig attribute) write_data() (eon.superbasin.Superbasin method) (eon.superbasinscheme.EnergyLevel method) (eon.superbasinscheme.RateThreshold method) (eon.superbasinscheme.SuperbasinScheme method) (eon.superbasinscheme.TransitionCounting method) write_deprecated_outs (eon.schema.DebugConfig attribute) write_info_txt() (in module eon.fileio) write_log (eon.schema.MainConfig attribute) write_metadata() (eon.recycling.SB_Recycling method) write_movies (eon.schema.DebugConfig attribute) write_movies_interval (eon.schema.DebugConfig attribute) write_pr_metadata() (in module eon.escaperate) (in module eon.parallelreplica) write_recycling_metadata() (eon.recycling.Recycling method) write_unique (eon.schema.BasinHoppingConfig attribute) writefilehandle() (eon.fileio.Table method) X xc (eon.schema.AMSConfig attribute) (eon.schema.AMSIOConfig attribute) XTB xtb_accuracy (eon.schema.RgpotPot attribute), [1] xtb_charge (eon.schema.RgpotPot attribute), [1] xtb_electronic_temperature (eon.schema.RgpotPot attribute), [1] xtb_max_iterations (eon.schema.RgpotPot attribute), [1] xtb_paramset (eon.schema.RgpotPot attribute), [1] xtb_uhf (eon.schema.RgpotPot attribute), [1] Y yaml_default_map() (in module eon.params_ssot) Z ZBL zero_mode_abort_curvature (eon.schema.SaddleSearchConfig attribute) zero_time() (eon.prstate.PRState method) zoom_after (eon.schema.NudgedElasticBandConfig attribute) zoom_alpha (eon.schema.NudgedElasticBandConfig attribute) zoom_ci_stability (eon.schema.NudgedElasticBandConfig attribute) zoom_interpolation (eon.schema.NudgedElasticBandConfig attribute) zoom_max_iterations (eon.schema.NudgedElasticBandConfig attribute) zoom_mode (eon.schema.NudgedElasticBandConfig attribute) zoom_neb (eon.schema.NudgedElasticBandConfig attribute) zoom_offset (eon.schema.NudgedElasticBandConfig attribute)
eOn