chemfit

• chemfit package
  • Submodules
  • chemfit.abstract_objective_function module
    • ChildContextConfigurator
      • ChildContextConfigurator.__call__()
      • ChildContextConfigurator.__init__()
    • EvaluateContext
      • EvaluateContext.__init__()
      • EvaluateContext.apply_result_state()
      • EvaluateContext.child_contexts()
      • EvaluateContext.collect_child_meta_data()
      • EvaluateContext.spawn_children()
      • EvaluateContext.to_meta_data()
      • EvaluateContext.to_result_state()
    • ExecutorLike
      • ExecutorLike.__init__()
      • ExecutorLike.map()
      • ExecutorLike.submit()
    • FutureLike
      • FutureLike.__init__()
      • FutureLike.cancel()
      • FutureLike.result()
    • ObjectiveFunctor
      • ObjectiveFunctor.__call__()
    • QuantityComputer
      • QuantityComputer.__call__()
      • QuantityComputer.__init__()
      • QuantityComputer.with_loss()
    • QuantityComputerObjectiveFunction
      • QuantityComputerObjectiveFunction.__call__()
      • QuantityComputerObjectiveFunction.__init__()
  • chemfit.ase_objective_function module
    • AtomsFactory
      • AtomsFactory.__call__()
      • AtomsFactory.__init__()
    • AtomsPostProcessor
      • AtomsPostProcessor.__call__()
      • AtomsPostProcessor.__init__()
    • CalculatorFactory
      • CalculatorFactory.__call__()
      • CalculatorFactory.__init__()
    • DefaultQuantityProcessor
      • DefaultQuantityProcessor.__call__()
      • DefaultQuantityProcessor.__init__()
    • MinimizationASEComputer
      • MinimizationASEComputer.__init__()
    • ParameterApplier
      • ParameterApplier.__call__()
      • ParameterApplier.__init__()
    • PathAtomsFactory
      • PathAtomsFactory.__call__()
      • PathAtomsFactory.__init__()
    • QuantityProcessor
      • QuantityProcessor.__call__()
      • QuantityProcessor.__init__()
    • SinglePointASEComputer
      • SinglePointASEComputer.__init__()
      • SinglePointASEComputer.prepare_ctx()
  • chemfit.async_helpers module
    • async_eval_many()
    • async_eval_one()
  • chemfit.combined_objective_function module
    • Aggregator
      • Aggregator.__call__()
      • Aggregator.__init__()
    • CombinedObjectiveFunction
      • CombinedObjectiveFunction.add_flat()
      • CombinedObjectiveFunction.__call__()
      • CombinedObjectiveFunction.__init__()
      • CombinedObjectiveFunction.add()
      • CombinedObjectiveFunction.apply_reduction()
      • CombinedObjectiveFunction.evaluate_term()
      • CombinedObjectiveFunction.evaluate_terms()
      • CombinedObjectiveFunction.filter_terms()
      • CombinedObjectiveFunction.n_terms()
    • ExceptionHandler
      • ExceptionHandler.__call__()
      • ExceptionHandler.__init__()
    • Reducer
      • Reducer.__call__()
      • Reducer.__init__()
    • WrappedReducer
      • WrappedReducer.__call__()
      • WrappedReducer.__init__()
      • WrappedReducer.to_reducer()
    • mean_reducer()
    • nan_exception_handler()
    • raising_exception_handler()
    • root_mean_reducer()
    • skip_exception_handler()
    • sum_reducer()
    • transform_generic_callables()
  • chemfit.data_utils module
    • process_csv()
    • process_single_csv()
  • chemfit.debug_utils module
    • log_all_methods()
    • log_invocation()
  • chemfit.executor_utils module
    • AttachContextAsReturnValue
      • AttachContextAsReturnValue.__call__()
      • AttachContextAsReturnValue.__init__()
    • map_with_context()
  • chemfit.executor_wrapper_cob module
    • ExecutorWrapperCOB
      • ExecutorWrapperCOB.__call__()
      • ExecutorWrapperCOB.__init__()
  • chemfit.file_based_computer module
    • FileBasedQuantityComputer
      • FileBasedQuantityComputer.__init__()
      • FileBasedQuantityComputer.build_cmd()
      • FileBasedQuantityComputer.create_temp_workdir()
      • FileBasedQuantityComputer.with_cmd()
      • FileBasedQuantityComputer.with_presubmit()
    • OutputParser
      • OutputParser.__call__()
      • OutputParser.__init__()
    • PreSubmitHook
      • PreSubmitHook.__call__()
      • PreSubmitHook.__init__()
  • chemfit.fitter module
    • Fitter
      • Fitter.__init__()
      • Fitter.fit_nevergrad()
      • Fitter.fit_scipy()
      • Fitter.register_callback()
    • FitterEvaluateContext
      • FitterEvaluateContext.__init__()
    • FitterObjectiveFunctor
      • FitterObjectiveFunctor.__call__()
      • FitterObjectiveFunctor.__init__()
      • FitterObjectiveFunctor.post_process_return_value()
  • chemfit.fitter_callbacks module
    • CheckpointBestParameters
      • CheckpointBestParameters.__call__()
      • CheckpointBestParameters.__init__()
    • NumpyEncoder
      • NumpyEncoder.default()
    • SaveMetaData
      • SaveMetaData.__call__()
      • SaveMetaData.__init__()
    • log_progress()
  • chemfit.kabsch module
    • apply_transform()
    • kabsch()
    • rmsd()
  • chemfit.mpi_wrapper_cob module
    • MPIWrapperCOB
      • MPIWrapperCOB.__call__()
      • MPIWrapperCOB.__init__()
      • MPIWrapperCOB.evaluate_slice()
      • MPIWrapperCOB.gather_meta_data()
      • MPIWrapperCOB.release_workers()
      • MPIWrapperCOB.shifted_child_context_configurator()
      • MPIWrapperCOB.worker_gather_meta_data()
      • MPIWrapperCOB.worker_loop()
      • MPIWrapperCOB.worker_process_params()
    • Signal
      • Signal.ABORT
    • slice_up_range()
  • chemfit.plot_utils module
    • plot_energies()
    • plot_progress_curve()
    • tags_as_ticks()
  • chemfit.scme_factories module
    • SCMECalculatorFactory
      • SCMECalculatorFactory.__call__()
      • SCMECalculatorFactory.__init__()
    • SCMEParameterApplier
      • SCMEParameterApplier.__call__()
  • chemfit.scme_setup module
    • arrange_water_in_ohh_order()
    • check_water_is_in_ohh_order()
    • setup_calculator()
    • setup_expansions()
  • chemfit.utils module
    • ExtendedJSONEncoder
      • ExtendedJSONEncoder.default()
    • check_params_near_bounds()
    • check_protocol()
    • dump_dict_to_file()
    • next_free_folder()
  • chemfit.wrap_funcs module
    • WrappedObjectiveFunctor
      • WrappedObjectiveFunctor.__call__()
      • WrappedObjectiveFunctor.__init__()
      • WrappedObjectiveFunctor.bind()
    • WrappedQuantityComputer
      • WrappedQuantityComputer.__init__()
      • WrappedQuantityComputer.bind()
    • to_objective_functor()
    • to_quantity_computer()
  • Module contents