{ "$id": "https://eondocs.org/schema/index.json", "title": "eOn config.ini", "description": "Index of JSON Schema documents for config.ini. Each file is the copy of record for that section's keys, defaults, and allowed values.", "eon_schema": "0.2.3", "sections": { "Main": { "model": "MainConfig", "file": "main.json", "id": "https://eondocs.org/schema/main.json", "keys": [ "job", "random_seed", "temperature", "finite_difference", "checkpoint", "quiet", "write_log", "write_con_forces", "max_force_calls", "remove_net_force" ] }, "Potential": { "model": "PotentialConfig", "file": "potential.json", "id": "https://eondocs.org/schema/potential.json", "keys": [ "mpi_poll_period", "lammps_logging", "lammps_threads", "ext_pot_path", "potential", "emt_rasmussen", "potentials_path", "log_potential" ] }, "Optimizer": { "model": "OptimizerConfig", "file": "optimizer.json", "id": "https://eondocs.org/schema/optimizer.json", "keys": [ "opt_method", "convergence_metric", "converged_force", "max_move", "time_step", "max_iterations" ] }, "Structure Comparison": { "model": "StructureComparisonConfig", "file": "structure-comparison.json", "id": "https://eondocs.org/schema/structure-comparison.json", "keys": [ "energy_difference", "distance_difference", "indistinguishable_atoms", "check_rotation", "brute_neighbors", "neighbor_cutoff", "use_covalent", "covalent_scale", "remove_translation" ] }, "Process Search": { "model": "ProcessSearchConfig", "file": "process-search.json", "id": "https://eondocs.org/schema/process-search.json", "keys": [ "minimization_offset", "minimize_first" ] }, "Saddle Search": { "model": "SaddleSearchConfig", "file": "saddle-search.json", "id": "https://eondocs.org/schema/saddle-search.json", "keys": [ "method", "min_mode_method", "disp_at_random", "max_energy", "max_step_size", "displace_radius", "displace_magnitude", "displace_min_norm", "displace_random_weight", "displace_not_FCC_HCP_weight", "displace_not_TCP_BCC_weight", "displace_not_TCP_weight", "displace_water_weight", "displace_least_coordinated_weight", "displace_under_coordinated_weight", "displace_listed_atom_weight", "displace_atom_list", "displace_atom_kmc_state_script", "displace_listed_type_weight", "displace_type_list", "molecule_list", "displace_all_listed", "displace_max_coordination", "displace_1d", "converged_force", "max_iterations", "nonlocal_count_abort", "nonlocal_distance_abort", "client_displace_type", "stdev_translation", "stdev_rotation", "void_bias_fraction", "random_mode", "zero_mode_abort_curvature", "confine_positive", "bowl_breakout", "bowl_active_atoms", "dynamics_temperature", "dynamics_state_check_interval", "dynamics_record_interval", "dynamics_linear_interpolation", "dynamics_max_init_curvature", "nonnegative_displacement_abort", "max_single_displace", "remove_rotation", "perp_force_ratio", "confine_positive_min_force", "confine_positive_scale_ratio", "confine_positive_boost", "confine_positive_min_active" ] }, "Dimer": { "model": "DimerConfig", "file": "dimer.json", "id": "https://eondocs.org/schema/dimer.json", "keys": [ "opt_method", "converged_angle", "rotations_max", "finite_angle", "improved", "max_iterations", "rotations_min", "torque_min", "torque_max", "remove_rotation" ] }, "Nudged Elastic Band": { "model": "NudgedElasticBandConfig", "file": "nudged-elastic-band.json", "id": "https://eondocs.org/schema/nudged-elastic-band.json", "keys": [ "images", "spring", "climbing_image_method", "old_tangent", "neb_max_iterations", "neb_climbing_image_converged_only", "neb_climbing_image_band_slack", "neb_doubly_nudged", "neb_doubly_nudged_switching", "neb_elastic_band", "converged_force", "onsager_machlup", "om_optimize_k", "om_k_scale", "om_k_min", "om_k_max", "energy_weighted", "ew_trigger", "ew_ksp_min", "ew_ksp_max", "initial_path_in", "initializer", "init_max_iterations", "init_max_move", "init_force_threshold", "sidpp_growth_alpha", "minimize_endpoints", "minimize_endpoints_for_ipath", "ci_after", "ci_mmf", "ci_mmf_after", "ci_mmf_nsteps", "ci_mmf_ci_stability_count", "ci_mmf_angle", "ci_mmf_restore_unhelpful", "setup_mmf_peaks", "mmf_peak_tolerance", "zoom_neb", "zoom_alpha", "zoom_offset", "zoom_mode", "zoom_after", "zoom_interpolation", "zoom_ci_stability", "zoom_max_iterations" ] }, "Lanczos": { "model": "LanczosConfig", "file": "lanczos.json", "id": "https://eondocs.org/schema/lanczos.json", "keys": [ "tolerance", "max_iterations", "quit_early", "phva_atoms" ] }, "Davidson": { "model": "DavidsonConfig", "file": "davidson.json", "id": "https://eondocs.org/schema/davidson.json", "keys": [ "tolerance", "max_iterations", "diagonal_preconditioner", "phva_atoms" ] }, "ARTn": { "model": "ARTnConfig", "file": "artn.json", "id": "https://eondocs.org/schema/artn.json", "keys": [ "push_step_size", "force_threshold", "max_iterations", "ninit", "nperp_limitation", "lanczos_min_size", "nsmooth", "filin" ] }, "IRA": { "model": "IRAConfig", "file": "ira.json", "id": "https://eondocs.org/schema/ira.json", "keys": [ "distance_threshold", "symmetry_threshold", "use_pbc" ] }, "Prefactor": { "model": "PrefactorConfig", "file": "prefactor.json", "id": "https://eondocs.org/schema/prefactor.json", "keys": [ "all_free_atoms", "filter_scheme", "filter_fraction", "min_displacement", "within_radius", "default_value", "min_value", "max_value", "configuration", "rate_estimation" ] }, "Dynamics": { "model": "DynamicsConfig", "file": "dynamics.json", "id": "https://eondocs.org/schema/dynamics.json", "keys": [ "time_step", "time", "thermostat", "andersen_collision_period", "andersen_alpha", "nose_mass", "langevin_friction" ] }, "Parallel Replica": { "model": "ParallelReplicaConfig", "file": "parallel-replica.json", "id": "https://eondocs.org/schema/parallel-replica.json", "keys": [ "dephase_time", "state_check_interval", "refine_transition", "state_save_interval", "post_transition_time", "stop_after_transition", "dephase_loop_stop", "dephase_loop_max" ] }, "Hyperdynamics": { "model": "HyperdynamicsConfig", "file": "hyperdynamics.json", "id": "https://eondocs.org/schema/hyperdynamics.json", "keys": [ "bias_potential", "bb_dvmax", "bb_rmd_time", "bb_boost_atom_list", "bb_rcut", "bb_stretch_threshold", "bb_ds_curvature" ] }, "AKMC": { "model": "AKMCConfig", "file": "akmc.json", "id": "https://eondocs.org/schema/akmc.json", "keys": [ "confidence", "server_side_process_search", "thermally_accessible_window", "thermally_accessible_buffer", "max_kmc_steps", "confidence_scheme", "confidence_correction", "max_rate", "eq_rate" ] }, "Basin Hopping": { "model": "BasinHoppingConfig", "file": "basin-hopping.json", "id": "https://eondocs.org/schema/basin-hopping.json", "keys": [ "steps", "displacement", "write_unique", "initial_state_pool_size", "initial_random_structure_probability", "push_apart_distance", "adjust_displacement", "adjust_fraction", "adjust_period", "target_ratio", "displacement_distribution", "max_displacement_algorithm", "quenching_steps", "swap_probability", "single_atom_displace", "jump_max", "significant_structure", "jump_steps" ] }, "Communicator": { "model": "CommunicatorConfig", "file": "communicator.json", "id": "https://eondocs.org/schema/communicator.json", "keys": [ "type", "jobs_per_bundle", "num_jobs", "max_jobs", "client_path", "number_of_CPUs", "script_path", "name_prefix", "queued_jobs", "cancel_job", "submit_job" ] }, "Paths": { "model": "PathsConfig", "file": "paths.json", "id": "https://eondocs.org/schema/paths.json", "keys": [ "main_directory", "jobs_out", "jobs_in", "incomplete", "states", "results", "potential_files", "bh_minima", "kdb_scratch", "kdb", "superbasins", "superbasin_recycling", "scratch" ] }, "Debug": { "model": "DebugConfig", "file": "debug.json", "id": "https://eondocs.org/schema/debug.json", "keys": [ "save_stdout", "interactive_shell", "result_files_path", "use_mean_time", "register_extra_results", "target_trajectory", "keep_bad_saddles", "keep_all_result_files", "estimate_neb_eigenvalues", "neb_mmf_estimator", "write_movies", "write_movies_interval", "write_deprecated_outs", "stop_criterion" ] }, "KDB": { "model": "KDBConfig", "file": "kdb.json", "id": "https://eondocs.org/schema/kdb.json", "keys": [ "use_kdb", "kdb_only", "remove_duplicates", "kdb_name", "kdb_nf", "kdb_dc", "kdb_mac" ] }, "Recycling": { "model": "RecyclingConfig", "file": "recycling.json", "id": "https://eondocs.org/schema/recycling.json", "keys": [ "use_recycling", "move_distance", "displace_moved_only", "save_suggestions", "active_region", "mass_weight_factor", "use_sb_recycling" ] }, "Coarse Graining": { "model": "CoarseGrainingConfig", "file": "coarse-graining.json", "id": "https://eondocs.org/schema/coarse-graining.json", "keys": [ "use_mcamc", "state_file", "superbasin_scheme", "max_size", "number_of_transitions", "energy_increment", "rate_threshold", "superbasin_confidence", "use_askmc", "askmc_confidence", "askmc_barrier_raise_param", "askmc_high_barrier_def", "askmc_barrier_test_on", "askmc_connections_test_on" ] }, "Hessian": { "model": "HessianConfig", "file": "hessian.json", "id": "https://eondocs.org/schema/hessian.json", "keys": [ "phva_atoms", "zero_freq_value" ] }, "Serve": { "model": "ServeConfig", "file": "serve.json", "id": "https://eondocs.org/schema/serve.json", "keys": [ "host", "port", "replicas", "gateway_port", "endpoints" ] }, "Refine": { "model": "RefineConfig", "file": "refine.json", "id": "https://eondocs.org/schema/refine.json", "keys": [ "refine_opt_method", "refine_threshold" ] }, "Metatomic": { "model": "Metatomic", "file": "metatomic.json", "id": "https://eondocs.org/schema/metatomic.json", "keys": [ "model_path", "device", "length_unit", "extensions_directory", "check_consistency", "uncertainty_threshold", "variant_base", "variant_energy", "variant_energy_uncertainty", "energy_output", "energy_uncertainty_output", "force_output", "non_conservative", "random_rotation", "n_symmetry_rotations", "variant_force", "deterministic", "deterministic_strict" ] }, "XTBPot": { "model": "XTBPot", "file": "xtbpot.json", "id": "https://eondocs.org/schema/xtbpot.json", "keys": [ "paramset", "accuracy", "electronic_temperature", "max_iterations", "uhf", "charge" ] }, "ZBLPot": { "model": "ZBLPot", "file": "zblpot.json", "id": "https://eondocs.org/schema/zblpot.json", "keys": [ "cut_inner", "cut_global" ] }, "SocketNWChemPot": { "model": "SocketNWChemPot", "file": "socketnwchempot.json", "id": "https://eondocs.org/schema/socketnwchempot.json", "keys": [ "host", "port", "nwchem_settings", "unix_socket_path", "unix_socket_mode", "mem_in_gb", "make_template_input" ] }, "RgpotPot": { "model": "RgpotPot", "file": "rgpotpot.json", "id": "https://eondocs.org/schema/rgpotpot.json", "keys": [ "backend", "basis", "theory", "scf_type", "functional", "cutoff_ry", "charge", "multiplicity", "engine_path", "engine_library", "model_path", "device", "length_unit", "extensions_directory", "check_consistency", "uncertainty_threshold", "torch_determinism_strict", "paramset", "accuracy", "electronic_temperature", "max_iterations", "uhf", "engine_root", "title", "memory_mb", "scratch_dir", "input_block", "permanent_dir" ] }, "ASE_NWCHEM": { "model": "ASE_NWCHEM", "file": "ase-nwchem.json", "id": "https://eondocs.org/schema/ase-nwchem.json", "keys": [ "nwchem_path", "nproc", "mpi_launcher", "multiplicity", "scf_thresh", "scf_maxiter", "basis", "memory" ] }, "ASE_ORCA": { "model": "ASE_ORCA", "file": "ase-orca.json", "id": "https://eondocs.org/schema/ase-orca.json", "keys": [ "orca_path", "nproc", "simpleinput" ] }, "LBFGS": { "model": "LBFGSConfig", "file": "lbfgs.json", "id": "https://eondocs.org/schema/lbfgs.json", "keys": [ "lbfgs_memory", "lbfgs_inverse_curvature", "lbfgs_max_inverse_curvature", "lbfgs_auto_scale", "lbfgs_angle_reset", "lbfgs_distance_reset", "lbfgs_curvature", "lbfgs_project_rigid", "lbfgs_secant", "lbfgs_precon", "lbfgs_step", "lbfgs_h0", "lbfgs_accept", "lbfgs_extra_updates", "lbfgs_cautious_eps", "lbfgs_cautious_alpha", "lbfgs_precon_A", "lbfgs_precon_mu", "lbfgs_precon_rcut" ] }, "CG": { "model": "CGConfig", "file": "cg.json", "id": "https://eondocs.org/schema/cg.json", "keys": [ "cg_no_overshooting", "cg_knock_out_max_move", "cg_line_search", "cg_line_converged", "cg_max_iter_before_reset", "cg_max_iter_line_search" ] }, "FIRE": { "model": "FIREConfig", "file": "fire.json", "id": "https://eondocs.org/schema/fire.json", "keys": [ "time_step", "time_step_max" ] }, "QuickMin": { "model": "QuickMinConfig", "file": "quickmin.json", "id": "https://eondocs.org/schema/quickmin.json", "keys": [ "time_step", "qm_steepest_descent" ] }, "SD": { "model": "SDConfig", "file": "sd.json", "id": "https://eondocs.org/schema/sd.json", "keys": [ "sd_alpha", "sd_two_point" ] }, "Xtsci": { "model": "XtsciConfig", "file": "xtsci.json", "id": "https://eondocs.org/schema/xtsci.json", "keys": [ "method", "qn_step", "precon", "accept", "highs", "manifold" ] }, "GPR Dimer": { "model": "GPRDimerConfig", "file": "gpr-dimer.json", "id": "https://eondocs.org/schema/gpr-dimer.json", "keys": [ "finite_angle", "converged_angle", "relaxation_converged_angle", "max_initial_rotation_iterations", "max_relaxation_rotation_iterations", "divisor_t_dimer", "max_outer_iterations", "max_inner_iterations", "max_midpoint_displacement", "rotation_opt_method", "translation_opt_method", "active_radius", "dimer_separation", "force_threshold" ] }, "BGSD": { "model": "BGSDConfig", "file": "bgsd.json", "id": "https://eondocs.org/schema/bgsd.json", "keys": [ "alpha", "beta", "gradientfinitedifference", "Hforceconvergence", "grad2energyconvergence", "grad2forceconvergence" ] }, "Distributed Replica": { "model": "DistributedReplicaConfig", "file": "distributed-replica.json", "id": "https://eondocs.org/schema/distributed-replica.json", "keys": [ "sampling steps", "target_temperature", "balance_steps" ] }, "AMS": { "model": "AMSConfig", "file": "ams.json", "id": "https://eondocs.org/schema/ams.json", "keys": [ "engine", "forcefield", "model", "xc", "basis", "resources" ] }, "AMS_IO": { "model": "AMSIOConfig", "file": "ams-io.json", "id": "https://eondocs.org/schema/ams-io.json", "keys": [ "engine", "forcefield", "model", "xc" ] }, "AMSEnv": { "model": "AMSEnvConfig", "file": "amsenv.json", "id": "https://eondocs.org/schema/amsenv.json", "keys": [ "amshome", "scm_tmpdir", "scm_pythondir", "amsbin", "scmlicense", "amsresources" ] } } }