Index

_

__call__() (AtomsFactory method) (AtomsPostProcessor method) (CalculatorFactory method) (CombinedObjectiveFunction method) (MPIWrapperCOB method) (ObjectiveFunctor method) (ParameterApplier method) (PathAtomsFactory method) (QuantityComputer method) (QuantityComputerObjectiveFunction method) (QuantityProcessor method) (SCMECalculatorFactory method) (SCMEParameterApplier method) __init__() (AtomsFactory method) (AtomsPostProcessor method) (CalculatorFactory method) (CallbackInfo method) (CombinedObjectiveFunction method) (FitInfo method) (Fitter method) (MinimizationASEComputer method) (MPIWrapperCOB method) (ParameterApplier method) (PathAtomsFactory method) (QuantityComputer method) (QuantityComputerObjectiveFunction method) (QuantityProcessor method) (SCMECalculatorFactory method) (SinglePointASEComputer method) (SupportsGetMetaData method)

A

ABORT (Signal attribute) add() (CombinedObjectiveFunction method) add_flat() (CombinedObjectiveFunction class method) apply_transform() (in module chemfit.kabsch)

arrange_water_in_ohh_order() (in module chemfit.scme_setup) atoms (SinglePointASEComputer property) AtomsFactory (class in chemfit.ase_objective_function) AtomsPostProcessor (class in chemfit.ase_objective_function)

C

CalculatorFactory (class in chemfit.ase_objective_function) CallbackInfo (class in chemfit.fitter) check_params_near_bounds() (in module chemfit.utils) check_protocol() (in module chemfit.ase_objective_function) check_water_is_in_ohh_order() (in module chemfit.scme_setup) chemfit module chemfit.abstract_objective_function module chemfit.ase_objective_function module chemfit.combined_objective_function module chemfit.data_utils module chemfit.debug_utils module

chemfit.fitter module chemfit.kabsch module chemfit.mpi_wrapper_cob module chemfit.plot_utils module chemfit.scme_factories module chemfit.scme_setup module chemfit.utils module CombinedObjectiveFunction (class in chemfit.combined_objective_function) create_atoms_object() (SinglePointASEComputer method) cur_loss (CallbackInfo attribute) cur_params (CallbackInfo attribute)

D

default() (ExtendedJSONEncoder method)

default_quantity_processor() (in module chemfit.ase_objective_function) dump_dict_to_file() (in module chemfit.utils)

E

ExtendedJSONEncoder (class in chemfit.utils)

F

final_value (FitInfo attribute) fit_nevergrad() (Fitter method)

fit_scipy() (Fitter method) FitInfo (class in chemfit.fitter) Fitter (class in chemfit.fitter)

G

GATHER_META_DATA (Signal attribute) gather_meta_data() (CombinedObjectiveFunction method) (MPIWrapperCOB method) get_meta_data() (CombinedObjectiveFunction method) (MPIWrapperCOB method) (ObjectiveFunctor method) (QuantityComputer method) (QuantityComputerObjectiveFunction method) (SinglePointASEComputer method) (SupportsGetMetaData method)

H

hook_post_fit() (Fitter method)

hook_pre_fit() (Fitter method)

I

info (CallbackInfo attribute)

initial_value (FitInfo attribute)

K

kabsch() (in module chemfit.kabsch)

L

log_all_methods() (in module chemfit.debug_utils)

log_invocation() (in module chemfit.debug_utils)

M

MinimizationASEComputer (class in chemfit.ase_objective_function) module chemfit chemfit.abstract_objective_function chemfit.ase_objective_function chemfit.combined_objective_function chemfit.data_utils chemfit.debug_utils chemfit.fitter chemfit.kabsch chemfit.mpi_wrapper_cob chemfit.plot_utils chemfit.scme_factories chemfit.scme_setup chemfit.utils

MPIWrapperCOB (class in chemfit.mpi_wrapper_cob)

N

n_atoms (SinglePointASEComputer property) n_evals (FitInfo attribute)

n_terms() (CombinedObjectiveFunction method) next_free_folder() (in module chemfit.utils)

O

ob_func_wrapper() (Fitter method) ObjectiveFunctor (class in chemfit.abstract_objective_function)

opt_loss (CallbackInfo attribute) opt_params (CallbackInfo attribute)

P

ParameterApplier (class in chemfit.ase_objective_function) PathAtomsFactory (class in chemfit.ase_objective_function) plot_energies() (in module chemfit.plot_utils)

plot_progress_curve() (in module chemfit.plot_utils) process_csv() (in module chemfit.data_utils) process_single_csv() (in module chemfit.data_utils)

Q

QuantityComputer (class in chemfit.abstract_objective_function)

QuantityComputerObjectiveFunction (class in chemfit.abstract_objective_function) QuantityProcessor (class in chemfit.ase_objective_function)

R

register_callback() (Fitter method)

relax_structure() (MinimizationASEComputer method) rmsd() (in module chemfit.kabsch)

S

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)

Signal (class in chemfit.mpi_wrapper_cob) SinglePointASEComputer (class in chemfit.ase_objective_function) slice_up_range() (in module chemfit.mpi_wrapper_cob) step (CallbackInfo attribute) SupportsGetMetaData (class in chemfit.abstract_objective_function)

T

tags_as_ticks() (in module chemfit.plot_utils)

time_taken (FitInfo attribute)

W

worker_gather_meta_data() (MPIWrapperCOB method)

worker_loop() (MPIWrapperCOB method) worker_process_params() (MPIWrapperCOB method)