chemfit

• chemfit package
  • Submodules
  • chemfit.abstract_objective_function module
    • ObjectiveFunctor
      • ObjectiveFunctor.__call__()
      • ObjectiveFunctor.get_meta_data()
    • QuantityComputer
      • QuantityComputer.__call__()
      • QuantityComputer.__init__()
      • QuantityComputer.get_meta_data()
    • QuantityComputerObjectiveFunction
      • QuantityComputerObjectiveFunction.__call__()
      • QuantityComputerObjectiveFunction.__init__()
      • QuantityComputerObjectiveFunction.get_meta_data()
    • SupportsGetMetaData
      • SupportsGetMetaData.__init__()
      • SupportsGetMetaData.get_meta_data()
  • chemfit.ase_objective_function module
    • AtomsFactory
      • AtomsFactory.__call__()
      • AtomsFactory.__init__()
    • AtomsPostProcessor
      • AtomsPostProcessor.__call__()
      • AtomsPostProcessor.__init__()
    • CalculatorFactory
      • CalculatorFactory.__call__()
      • CalculatorFactory.__init__()
    • MinimizationASEComputer
      • MinimizationASEComputer.__init__()
      • MinimizationASEComputer.relax_structure()
    • ParameterApplier
      • ParameterApplier.__call__()
      • ParameterApplier.__init__()
    • PathAtomsFactory
      • PathAtomsFactory.__call__()
      • PathAtomsFactory.__init__()
    • QuantityProcessor
      • QuantityProcessor.__call__()
      • QuantityProcessor.__init__()
    • SinglePointASEComputer
      • SinglePointASEComputer.__init__()
      • SinglePointASEComputer.create_atoms_object()
      • SinglePointASEComputer.get_meta_data()
      • SinglePointASEComputer.atoms
      • SinglePointASEComputer.n_atoms
    • check_protocol()
    • default_quantity_processor()
  • chemfit.combined_objective_function module
    • CombinedObjectiveFunction
      • CombinedObjectiveFunction.add_flat()
      • CombinedObjectiveFunction.__call__()
      • CombinedObjectiveFunction.__init__()
      • CombinedObjectiveFunction.add()
      • CombinedObjectiveFunction.gather_meta_data()
      • CombinedObjectiveFunction.get_meta_data()
      • CombinedObjectiveFunction.n_terms()
  • chemfit.data_utils module
    • process_csv()
    • process_single_csv()
  • chemfit.debug_utils module
    • log_all_methods()
    • log_invocation()
  • chemfit.fitter module
    • CallbackInfo
      • CallbackInfo.__init__()
      • CallbackInfo.cur_loss
      • CallbackInfo.cur_params
      • CallbackInfo.info
      • CallbackInfo.opt_loss
      • CallbackInfo.opt_params
      • CallbackInfo.step
    • FitInfo
      • FitInfo.__init__()
      • FitInfo.final_value
      • FitInfo.initial_value
      • FitInfo.n_evals
      • FitInfo.time_taken
    • Fitter
      • Fitter.__init__()
      • Fitter.fit_nevergrad()
      • Fitter.fit_scipy()
      • Fitter.hook_post_fit()
      • Fitter.hook_pre_fit()
      • Fitter.ob_func_wrapper()
      • Fitter.register_callback()
  • chemfit.kabsch module
    • apply_transform()
    • kabsch()
    • rmsd()
  • chemfit.mpi_wrapper_cob module
    • MPIWrapperCOB
      • MPIWrapperCOB.__call__()
      • MPIWrapperCOB.__init__()
      • MPIWrapperCOB.gather_meta_data()
      • MPIWrapperCOB.get_meta_data()
      • MPIWrapperCOB.worker_gather_meta_data()
      • MPIWrapperCOB.worker_loop()
      • MPIWrapperCOB.worker_process_params()
    • Signal
      • Signal.ABORT
      • Signal.GATHER_META_DATA
    • 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()
    • dump_dict_to_file()
    • next_free_folder()
  • Module contents