Index _ | A | B | C | D | E | F | G | K | L | M | N | O | P | Q | R | S | T | W _ __call__() (Aggregator method) (AtomsFactory method) (AtomsPostProcessor method) (AttachContextAsReturnValue method) (CalculatorFactory method) (CheckpointBestParameters method) (ChildContextConfigurator method) (CombinedObjectiveFunction method) (DefaultQuantityProcessor method) (ExceptionHandler method) (ExecutorWrapperCOB method) (FitterObjectiveFunctor method) (MPIWrapperCOB method) (ObjectiveFunctor method) (OutputParser method) (ParameterApplier method) (PathAtomsFactory method) (PreSubmitHook method) (QuantityComputer method) (QuantityComputerObjectiveFunction method) (QuantityProcessor method) (Reducer method) (SaveMetaData method) (SCMECalculatorFactory method) (SCMEParameterApplier method) (WrappedObjectiveFunctor method) (WrappedReducer method) __init__() (Aggregator method) (AtomsFactory method) (AtomsPostProcessor method) (AttachContextAsReturnValue method) (CalculatorFactory method) (CheckpointBestParameters method) (ChildContextConfigurator method) (CombinedObjectiveFunction method) (DefaultQuantityProcessor method) (EvaluateContext method) (ExceptionHandler method) (ExecutorLike method) (ExecutorWrapperCOB method) (FileBasedQuantityComputer method) (Fitter method) (FitterEvaluateContext method) (FitterObjectiveFunctor method) (FutureLike method) (MinimizationASEComputer method) (MPIWrapperCOB method) (OutputParser method) (ParameterApplier method) (PathAtomsFactory method) (PreSubmitHook method) (QuantityComputer method) (QuantityComputerObjectiveFunction method) (QuantityProcessor method) (Reducer method) (SaveMetaData method) (SCMECalculatorFactory method) (SinglePointASEComputer method) (WrappedObjectiveFunctor method) (WrappedQuantityComputer method) (WrappedReducer method) A ABORT (Signal attribute) add() (CombinedObjectiveFunction method) add_flat() (CombinedObjectiveFunction class method) Aggregator (class in chemfit.combined_objective_function) apply_reduction() (CombinedObjectiveFunction method) apply_result_state() (EvaluateContext method) apply_transform() (in module chemfit.kabsch) arrange_water_in_ohh_order() (in module chemfit.scme_setup) async_eval_many() (in module chemfit.async_helpers) async_eval_one() (in module chemfit.async_helpers) AtomsFactory (class in chemfit.ase_objective_function) AtomsPostProcessor (class in chemfit.ase_objective_function) AttachContextAsReturnValue (class in chemfit.executor_utils) B bind() (WrappedObjectiveFunctor method) (WrappedQuantityComputer method) build_cmd() (FileBasedQuantityComputer method) C CalculatorFactory (class in chemfit.ase_objective_function) cancel() (FutureLike method) check_params_near_bounds() (in module chemfit.utils) check_protocol() (in module chemfit.utils) check_water_is_in_ohh_order() (in module chemfit.scme_setup) CheckpointBestParameters (class in chemfit.fitter_callbacks) chemfit module chemfit.abstract_objective_function module chemfit.ase_objective_function module chemfit.async_helpers module chemfit.combined_objective_function module chemfit.data_utils module chemfit.debug_utils module chemfit.executor_utils module chemfit.executor_wrapper_cob module chemfit.file_based_computer module chemfit.fitter module chemfit.fitter_callbacks module chemfit.kabsch module chemfit.mpi_wrapper_cob module chemfit.plot_utils module chemfit.scme_factories module chemfit.scme_setup module chemfit.utils module chemfit.wrap_funcs module child_contexts() (EvaluateContext method) ChildContextConfigurator (class in chemfit.abstract_objective_function) collect_child_meta_data() (EvaluateContext method) CombinedObjectiveFunction (class in chemfit.combined_objective_function) config (EvaluateContext attribute) create_temp_workdir() (FileBasedQuantityComputer method) D default() (ExtendedJSONEncoder method) (NumpyEncoder method) DefaultQuantityProcessor (class in chemfit.ase_objective_function) dump_dict_to_file() (in module chemfit.utils) E evaluate_slice() (MPIWrapperCOB method) evaluate_term() (CombinedObjectiveFunction method) evaluate_terms() (CombinedObjectiveFunction method) EvaluateContext (class in chemfit.abstract_objective_function) ExceptionHandler (class in chemfit.combined_objective_function) ExecutorLike (class in chemfit.abstract_objective_function) ExecutorWrapperCOB (class in chemfit.executor_wrapper_cob) ExtendedJSONEncoder (class in chemfit.utils) F FileBasedQuantityComputer (class in chemfit.file_based_computer) filter_terms() (CombinedObjectiveFunction method) fit_nevergrad() (Fitter method) fit_scipy() (Fitter method) Fitter (class in chemfit.fitter) FitterEvaluateContext (class in chemfit.fitter) FitterObjectiveFunctor (class in chemfit.fitter) FutureLike (class in chemfit.abstract_objective_function) G gather_meta_data() (MPIWrapperCOB method) K kabsch() (in module chemfit.kabsch) L log_all_methods() (in module chemfit.debug_utils) log_invocation() (in module chemfit.debug_utils) log_progress() (in module chemfit.fitter_callbacks) loss (EvaluateContext attribute) M map() (ExecutorLike method) map_with_context() (in module chemfit.executor_utils) mean_reducer() (in module chemfit.combined_objective_function) meta (EvaluateContext attribute) MinimizationASEComputer (class in chemfit.ase_objective_function) module chemfit chemfit.abstract_objective_function chemfit.ase_objective_function chemfit.async_helpers chemfit.combined_objective_function chemfit.data_utils chemfit.debug_utils chemfit.executor_utils chemfit.executor_wrapper_cob chemfit.file_based_computer chemfit.fitter chemfit.fitter_callbacks chemfit.kabsch chemfit.mpi_wrapper_cob chemfit.plot_utils chemfit.scme_factories chemfit.scme_setup chemfit.utils chemfit.wrap_funcs MPIWrapperCOB (class in chemfit.mpi_wrapper_cob) N n_terms() (CombinedObjectiveFunction method) nan_exception_handler() (in module chemfit.combined_objective_function) next_free_folder() (in module chemfit.utils) NumpyEncoder (class in chemfit.fitter_callbacks) O ObjectiveFunctor (class in chemfit.abstract_objective_function) OutputParser (class in chemfit.file_based_computer) P ParameterApplier (class in chemfit.ase_objective_function) parameters (EvaluateContext attribute) PathAtomsFactory (class in chemfit.ase_objective_function) plot_energies() (in module chemfit.plot_utils) plot_progress_curve() (in module chemfit.plot_utils) post_process_return_value() (FitterObjectiveFunctor method) prepare_ctx() (SinglePointASEComputer method) PreSubmitHook (class in chemfit.file_based_computer) process_csv() (in module chemfit.data_utils) process_single_csv() (in module chemfit.data_utils) Q quantities (EvaluateContext attribute) QuantityComputer (class in chemfit.abstract_objective_function) QuantityComputerObjectiveFunction (class in chemfit.abstract_objective_function) QuantityProcessor (class in chemfit.ase_objective_function) R raising_exception_handler() (in module chemfit.combined_objective_function) Reducer (class in chemfit.combined_objective_function) register_callback() (Fitter method) release_workers() (MPIWrapperCOB method) result() (FutureLike method) rmsd() (in module chemfit.kabsch) root_mean_reducer() (in module chemfit.combined_objective_function) S SaveMetaData (class in chemfit.fitter_callbacks) SCMECalculatorFactory (class in chemfit.scme_factories) SCMEParameterApplier (class in chemfit.scme_factories) setup_calculator() (in module chemfit.scme_setup) setup_expansions() (in module chemfit.scme_setup) shared (EvaluateContext attribute) shifted_child_context_configurator() (MPIWrapperCOB method) Signal (class in chemfit.mpi_wrapper_cob) SinglePointASEComputer (class in chemfit.ase_objective_function) skip_exception_handler() (in module chemfit.combined_objective_function) slice_up_range() (in module chemfit.mpi_wrapper_cob) spawn_children() (EvaluateContext method) static_meta_data (QuantityComputer attribute) (QuantityComputerObjectiveFunction attribute) submit() (ExecutorLike method) sum_reducer() (in module chemfit.combined_objective_function) T tags_as_ticks() (in module chemfit.plot_utils) temp (EvaluateContext attribute) to_meta_data() (EvaluateContext method) to_objective_functor() (in module chemfit.wrap_funcs) to_quantity_computer() (in module chemfit.wrap_funcs) to_reducer() (WrappedReducer method) to_result_state() (EvaluateContext method) transform_generic_callables() (in module chemfit.combined_objective_function) W with_cmd() (FileBasedQuantityComputer method) with_loss() (QuantityComputer method) with_presubmit() (FileBasedQuantityComputer method) worker_gather_meta_data() (MPIWrapperCOB method) worker_loop() (MPIWrapperCOB method) worker_process_params() (MPIWrapperCOB method) WrappedObjectiveFunctor (class in chemfit.wrap_funcs) WrappedQuantityComputer (class in chemfit.wrap_funcs) WrappedReducer (class in chemfit.combined_objective_function)