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Index
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A
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B
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C
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D
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E
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F
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G
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I
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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V
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W
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X
_
__init__() (pyace.ACEAtomicEnvironment method)
(pyace.ACEBBasisFunction method)
(pyace.ACEBBasisSet method)
(pyace.ACEBEvaluator method)
(pyace.ACECalculator method)
(pyace.ACECouplingTree method)
(pyace.ACECTildeBasisFunction method)
(pyace.ACECTildeBasisSet method)
(pyace.ACECTildeEvaluator method)
(pyace.ACERadialFunctions method)
(pyace.asecalc.PyACECalculator method)
(pyace.asecalc.PyACEEnsembleCalculator method)
(pyace.BBasisConfiguration method)
(pyace.BBasisFunctionSpecification method)
(pyace.BBasisFunctionsSpecificationBlock method)
(pyace.EnergyBasedWeightingPolicy method)
(pyace.fitadapter.BackendConfig method)
(pyace.fitadapter.FitBackendAdapter method)
(pyace.generalfit.GeneralACEFit method)
(pyace.lossfuncspec.LossFunctionSpecification method)
(pyace.metrics_aggregator.FitMetrics method)
(pyace.metrics_aggregator.MetricsAggregator method)
(pyace.multispecies_basisextension.BlockBasisFunctionsList method)
(pyace.paralleldataexecutor.ParallelDataExecutor method)
(pyace.paralleldataexecutor.SerialExecutor method)
(pyace.preparedata.EnergyBasedWeightingPolicy method)
(pyace.preparedata.ExternalWeightingPolicy method)
(pyace.preparedata.StructuresDatasetSpecification method)
(pyace.preparedata.UniformWeightingPolicy method)
(pyace.PyACECalculator method)
(pyace.PyACEEnsembleCalculator method)
(pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
(pyace.pyneighbor.ACENeighborList method)
(pyace.radial.RadialFunctionSmoothness method)
(pyace.radial.RadialFunctionsValues method)
(pyace.radial.RadialFunctionsVisualization method)
(pyace.RadialFunctionSmoothness method)
(pyace.RadialFunctionsValues method)
(pyace.RadialFunctionsVisualization method)
(pyace.read_base_conf.Rank method)
(pyace.read_base_conf.ReadPotInpt method)
(pyace.StructuresDatasetSpecification method)
(pyace.UniformWeightingPolicy method)
A
ACEAtomicEnvironment (class in pyace)
ACEBBasisFunction (class in pyace)
ACEBBasisSet (class in pyace)
ACEBEvaluator (class in pyace)
ACECalculator (class in pyace)
ACECouplingTree (class in pyace)
ACECTildeBasisFunction (class in pyace)
ACECTildeBasisSet (class in pyace)
ACECTildeEvaluator (class in pyace)
ACENeighborList (class in pyace.pyneighbor)
ACERadialFunctions (class in pyace)
active_import() (in module pyace.generalfit)
add_ase_atoms_transformer() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
append_metric_line_to_file() (pyace.metrics_aggregator.MetricsAggregator method)
apply_ase_atoms_transformers() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
apply_constrains() (pyace.read_base_conf.Rank method)
apply_create_ase_atoms() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
apply_gaussian_noise() (pyace.generalfit.GeneralACEFit static method)
apply_noise() (in module pyace.generalfit)
aseatoms_to_atomicenvironment() (in module pyace)
(in module pyace.atomicenvironment)
aseatoms_to_atomicenvironment_old() (in module pyace.atomicenvironment)
attach_single_point_calculator() (in module pyace.preparedata)
auxdata (pyace.ACEBBasisSet property)
(pyace.BBasisConfiguration property)
B
BackendConfig (class in pyace.fitadapter)
basis (pyace.ACEBBasisSet property)
(pyace.ACECTildeBasisSet property)
basis_coeffs (pyace.ACEBBasisSet property)
basis_coeffs_mask (pyace.ACEBBasisSet property)
basis_projections (pyace.ACECalculator property)
basis_projections_rank1 (pyace.ACECalculator property)
basis_rank1 (pyace.ACEBBasisSet property)
(pyace.ACECTildeBasisSet property)
batch_compute_energy_forces_function_wrapper() (in module pyace.pyacefit)
batch_compute_projections_function_wrapper() (in module pyace.pyacefit)
batch_function_wrapper() (in module pyace.paralleldataexecutor)
BBasisConfiguration (class in pyace)
BBasisFunctionSpecification (class in pyace)
BBasisFunctionsSpecificationBlock (class in pyace)
block_name (pyace.BBasisFunctionsSpecificationBlock property)
BlockBasisFunctionsList (class in pyace.multispecies_basisextension)
C
calc_min_distance() (in module pyace.preparedata)
calcCheb() (pyace.ACERadialFunctions method)
calculate() (pyace.asecalc.PyACECalculator method)
(pyace.asecalc.PyACEEnsembleCalculator method)
(pyace.PyACECalculator method)
(pyace.PyACEEnsembleCalculator method)
calculate_minimal_nn_atomic_env() (in module pyace.atomicenvironment)
calculate_minimal_nn_distance() (in module pyace.atomicenvironment)
calculate_minimal_nn_tp_atoms() (in module pyace.atomicenvironment)
callback_hook() (pyace.generalfit.GeneralACEFit method)
cheb (pyace.ACERadialFunctions property)
cheb2 (pyace.ACERadialFunctions property)
check_backward_compatible_parameters() (in module pyace.basisextension)
check_df_non_empty() (pyace.EnergyBasedWeightingPolicy method)
(pyace.preparedata.EnergyBasedWeightingPolicy method)
clean_bbasisconfig() (in module pyace.generalfit)
coeffs (pyace.ACEBBasisFunction property)
(pyace.BBasisFunctionSpecification property)
columns (pyace.metrics_aggregator.MetricsAggregator attribute)
compute() (pyace.ACECalculator method)
(pyace.radial.RadialFunctionSmoothness method)
(pyace.RadialFunctionSmoothness method)
compute_bbasisset_train_mask() (in module pyace.multispecies_basisextension)
compute_convexhull_dist() (in module pyace.preparedata)
compute_metrics() (pyace.fitadapter.FitBackendAdapter method)
(pyace.metrics_aggregator.FitMetrics method)
construct_bbasisconfiguration() (in module pyace.basisextension)
copy() (pyace.BBasisConfiguration method)
(pyace.BBasisFunctionSpecification method)
(pyace.BBasisFunctionsSpecificationBlock method)
copy_atoms() (in module pyace.atomicenvironment)
core_rep_parameters (pyace.BBasisFunctionsSpecificationBlock property)
crad (pyace.ACERadialFunctions property)
crad_coeffs (pyace.ACEBBasisSet property)
crad_coeffs_mask (pyace.ACEBBasisSet property)
create_ase_atoms() (in module pyace.preparedata)
create_cube() (in module pyace)
(in module pyace.atomicenvironment)
create_linear_chain() (in module pyace)
(in module pyace.atomicenvironment)
create_multispecies_basis_config() (in module pyace)
(in module pyace.multispecies_basisextension)
create_multispecies_basisblocks_list() (in module pyace.multispecies_basisextension)
create_species_block() (in module pyace.multispecies_basisextension)
create_species_block_without_funcs() (in module pyace.multispecies_basisextension)
ctildes (pyace.ACECTildeBasisFunction property)
cutoffmax (pyace.ACECTildeBasisSet attribute)
cycle_fitting() (pyace.generalfit.GeneralACEFit method)
cycle_step_callback() (pyace.metrics_aggregator.MetricsAggregator method)
D
d2fr_vec (pyace.ACERadialFunctions property)
d2gr_vec (pyace.ACERadialFunctions property)
DataFrameWithMetadata (class in pyace.preparedata)
dcheb (pyace.ACERadialFunctions property)
dcutij (pyace.BBasisFunctionsSpecificationBlock property)
delta_in (pyace.BBasisFunctionsSpecificationBlock property)
deltaSplineBins (pyace.BBasisConfiguration property)
dfr_vec (pyace.ACERadialFunctions property)
dgr_vec (pyace.ACERadialFunctions property)
drho_cut (pyace.BBasisFunctionsSpecificationBlock property)
E
element_type_mapping (pyace.ACECTildeEvaluator property)
elements (pyace.BBasisFunctionSpecification property)
elements_vec (pyace.BBasisFunctionsSpecificationBlock property)
energies (pyace.ACECalculator property)
energy (pyace.ACECalculator property)
EnergyBasedWeightingPolicy (class in pyace)
(class in pyace.preparedata)
enforce_pbc() (in module pyace.atomicenvironment)
evaluate_range() (pyace.ACERadialFunctions method)
evaluator_name (pyace.fitadapter.BackendConfig property)
(pyace.fitadapter.FitBackendAdapter property)
expand_ls_LS() (in module pyace)
expand_trainable_parameters() (in module pyace.multispecies_basisextension)
extend_basis() (in module pyace.basisextension)
extend_basis_block() (in module pyace.multispecies_basisextension)
extend_multispecies_basis() (in module pyace.multispecies_basisextension)
ExternalWeightingPolicy (class in pyace.preparedata)
F
Fexp() (in module pyace)
FHI_AIMS_PBE_TIGHT (pyace.preparedata.StructuresDatasetSpecification attribute)
(pyace.StructuresDatasetSpecification attribute)
find_existing() (pyace.multispecies_basisextension.BlockBasisFunctionsList method)
fit() (pyace.fitadapter.FitBackendAdapter method)
(pyace.generalfit.GeneralACEFit method)
(pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
fit_metric_callback() (pyace.generalfit.GeneralACEFit method)
(pyace.metrics_aggregator.MetricsAggregator method)
FitBackendAdapter (class in pyace.fitadapter)
FitMetrics (class in pyace.metrics_aggregator)
forces (pyace.ACECalculator property)
fr_vec (pyace.ACERadialFunctions property)
from_FitMetricsDict() (pyace.metrics_aggregator.FitMetrics method)
fs_parameters (pyace.BBasisFunctionsSpecificationBlock property)
funcspecs (pyace.BBasisFunctionsSpecificationBlock property)
funcspecs_blocks (pyace.BBasisConfiguration property)
G
gen_cgs (pyace.ACEBBasisFunction property)
GeneralACEFit (class in pyace.generalfit)
generate_all_species_keys() (in module pyace.multispecies_basisextension)
generate_atomic_env_column() (in module pyace.preparedata)
generate_blocks_specifications_dict() (in module pyace.multispecies_basisextension)
generate_bonds_ext() (in module pyace.multispecies_basisextension)
generate_embeddings_ext() (in module pyace.multispecies_basisextension)
generate_functions_ext() (in module pyace.multispecies_basisextension)
generate_ms_cg_list() (in module pyace)
generate_species_keys() (in module pyace.multispecies_basisextension)
generate_tp_atoms() (in module pyace.atomicenvironment)
generate_weights() (pyace.EnergyBasedWeightingPolicy method)
(pyace.preparedata.EnergyBasedWeightingPolicy method)
(pyace.preparedata.ExternalWeightingPolicy method)
(pyace.preparedata.StructuresDatasetWeightingPolicy method)
(pyace.preparedata.UniformWeightingPolicy method)
(pyace.UniformWeightingPolicy method)
get() (pyace.fitadapter.BackendConfig method)
get_ace_evaluator_version() (in module pyace)
get_actual_filename() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
get_actual_ladder_step() (in module pyace.basisextension)
get_all_coeffs() (pyace.BBasisConfiguration method)
(pyace.BBasisFunctionsSpecificationBlock method)
get_atomic_env() (pyace.asecalc.PyACECalculator method)
(pyace.PyACECalculator method)
get_cbasis() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
get_dataset_specification() (in module pyace.preparedata)
get_default_ref_filename() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
get_element_ndensity_dict() (in module pyace.multispecies_basisextension)
get_elements_mapper_dict() (in module pyace.preparedata)
get_evaluator_version_dict() (pyace.fitadapter.FitBackendAdapter method)
get_fit_dataframe() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
get_fitting_data() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
get_fitting_dataset() (in module pyace.preparedata)
get_func_coeffs() (pyace.BBasisConfiguration method)
(pyace.BBasisFunctionsSpecificationBlock method)
get_initial_potential() (in module pyace.generalfit)
get_minimal_nn_distance() (pyace.ACEAtomicEnvironment method)
get_params() (pyace.read_base_conf.ReadPotInpt method)
get_radial_coeffs() (pyace.BBasisConfiguration method)
(pyace.BBasisFunctionsSpecificationBlock method)
get_ref_dataframe() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
get_reference_dataset() (in module pyace.preparedata)
get_reg_components() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
get_reg_weights() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
get_username() (in module pyace.generalfit)
get_weighting_policy() (in module pyace.preparedata)
gr_vec (pyace.ACERadialFunctions property)
I
implemented_properties (pyace.asecalc.PyACECalculator attribute)
(pyace.asecalc.PyACEEnsembleCalculator attribute)
(pyace.PyACECalculator attribute)
(pyace.PyACEEnsembleCalculator attribute)
init_params() (pyace.radial.RadialFunctionsVisualization method)
(pyace.RadialFunctionsVisualization method)
initialize_basis() (pyace.ACEBBasisSet method)
initialize_block_crad() (in module pyace.multispecies_basisextension)
inner_cutoff_type (pyace.BBasisFunctionsSpecificationBlock property)
integrate() (in module pyace.radial)
is_half_ms_basis (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
is_mult_basisfunc_equivalent() (in module pyace.multispecies_basisextension)
is_proxy (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
is_sort_functions (pyace.BBasisConfiguration property)
is_valid_ls_LS() (in module pyace)
L
ladder_fitting() (pyace.generalfit.GeneralACEFit method)
ladder_step_callback() (pyace.metrics_aggregator.MetricsAggregator method)
lamb (pyace.ACERadialFunctions property)
lambhc (pyace.ACERadialFunctions property)
last_fit_metric_data (pyace.fitadapter.FitBackendAdapter property)
last_loss (pyace.fitadapter.FitBackendAdapter property)
last_test_metric_data (pyace.fitadapter.FitBackendAdapter property)
lmax (pyace.ACECTildeBasisSet attribute)
lmaxi (pyace.BBasisFunctionsSpecificationBlock property)
load() (pyace.ACEBBasisSet method)
(pyace.ACECTildeBasisSet method)
(pyace.BBasisConfiguration method)
load_dataframe() (in module pyace.preparedata)
load_full() (pyace.ACEAtomicEnvironment method)
load_or_query_ref_structures_dataframe() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
load_yaml() (pyace.ACECTildeBasisSet method)
local_dataframe_initializer() (in module pyace.paralleldataexecutor)
log_optimization_result() (pyace.fitadapter.FitBackendAdapter method)
loss() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
LossFunctionSpecification (class in pyace.lossfuncspec)
LS (pyace.ACEBBasisFunction property)
ls (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
LS (pyace.BBasisFunctionSpecification property)
ls (pyace.BBasisFunctionSpecification property)
M
make_neighborlist() (pyace.pyneighbor.ACENeighborList method)
make_ranks() (pyace.read_base_conf.ReadPotInpt method)
map() (pyace.paralleldataexecutor.ParallelDataExecutor method)
merge_crad_matrix() (in module pyace.multispecies_basisextension)
metadata (pyace.ACEBBasisSet property)
(pyace.BBasisConfiguration property)
metadata_dict (pyace.preparedata.DataFrameWithMetadata property)
metrics (pyace.PyACEFit property)
(pyace.pyacefit.PyACEFit property)
MetricsAggregator (class in pyace.metrics_aggregator)
MODE_MPI (pyace.paralleldataexecutor.ParallelDataExecutor attribute)
MODE_PROCESS (pyace.paralleldataexecutor.ParallelDataExecutor attribute)
MODE_SERIAL (pyace.paralleldataexecutor.ParallelDataExecutor attribute)
module
pyace
pyace.ace
pyace.asecalc
pyace.atomicenvironment
pyace.basisextension
pyace.const
pyace.data
pyace.fitadapter
pyace.fitcallbacks
pyace.generalfit
pyace.lossfuncspec
pyace.metrics_aggregator
pyace.multispecies_basisextension
pyace.paralleldataexecutor
pyace.preparedata
pyace.pyacefit
pyace.pyneighbor
pyace.radial
pyace.read_base_conf
pyace.utils
pyace.utils.timing
pyace.validate
ms_combs (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
mu0 (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
(pyace.BBasisFunctionsSpecificationBlock property)
mus (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
N
n_atoms_extended (pyace.ACEAtomicEnvironment attribute)
(pyace.ACEAtomicEnvironment property)
n_atoms_real (pyace.ACEAtomicEnvironment attribute)
(pyace.ACEAtomicEnvironment property)
NameOfCutoffFunctionij (pyace.BBasisFunctionsSpecificationBlock property)
ndensity (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
ndensityi (pyace.BBasisFunctionsSpecificationBlock property)
ndensitymax (pyace.ACECTildeBasisSet attribute)
neighbour_list (pyace.ACEAtomicEnvironment attribute)
(pyace.ACEAtomicEnvironment property)
nelements (pyace.ACECTildeBasisSet attribute)
(pyace.ACECTildeBasisSet property)
normalize_energy_forces_weights() (in module pyace.preparedata)
npoti (pyace.BBasisFunctionsSpecificationBlock property)
nradbase (pyace.ACECTildeBasisSet attribute)
nradbaseij (pyace.BBasisFunctionsSpecificationBlock property)
nradmax (pyace.ACECTildeBasisSet attribute)
nradmaxi (pyace.BBasisFunctionsSpecificationBlock property)
ns (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
(pyace.BBasisFunctionSpecification property)
num_ms_combs (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
number_of_species (pyace.BBasisFunctionsSpecificationBlock property)
O
origins (pyace.ACEAtomicEnvironment property)
P
ParallelDataExecutor (class in pyace.paralleldataexecutor)
plot() (pyace.EnergyBasedWeightingPolicy method)
(pyace.preparedata.EnergyBasedWeightingPolicy method)
(pyace.radial.RadialFunctionsVisualization method)
(pyace.RadialFunctionsVisualization method)
plot_analyse_error_distributions() (in module pyace.validate)
plot_ef_distributions() (in module pyace.generalfit)
predict() (pyace.fitadapter.FitBackendAdapter method)
(pyace.generalfit.GeneralACEFit method)
(pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
predict_energy_forces() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
predict_projections() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
prehc (pyace.ACERadialFunctions property)
preprocess_dataframe() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
print() (pyace.ACEBBasisFunction method)
(pyace.ACECTildeBasisFunction method)
print_detailed_metrics() (pyace.fitadapter.FitBackendAdapter method)
(pyace.metrics_aggregator.MetricsAggregator static method)
print_extended_metrics() (pyace.fitadapter.FitBackendAdapter method)
(pyace.metrics_aggregator.MetricsAggregator static method)
process_ref_dataframe() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
pyace
module
pyace.ace
module
pyace.asecalc
module
pyace.atomicenvironment
module
pyace.basisextension
module
pyace.const
module
pyace.data
module
pyace.fitadapter
module
pyace.fitcallbacks
module
pyace.generalfit
module
pyace.lossfuncspec
module
pyace.metrics_aggregator
module
pyace.multispecies_basisextension
module
pyace.paralleldataexecutor
module
pyace.preparedata
module
pyace.pyacefit
module
pyace.pyneighbor
module
pyace.radial
module
pyace.read_base_conf
module
pyace.utils
module
pyace.utils.timing
module
pyace.validate
module
PyACECalculator (class in pyace)
(class in pyace.asecalc)
PyACEEnsembleCalculator (class in pyace)
(class in pyace.asecalc)
PyACEFit (class in pyace)
(class in pyace.pyacefit)
Q
query_data() (in module pyace.preparedata)
R
r_data_split() (pyace.read_base_conf.ReadPotInpt method)
r_in (pyace.BBasisFunctionsSpecificationBlock property)
radbase (pyace.BBasisFunctionsSpecificationBlock property)
radbase() (pyace.ACERadialFunctions method)
radcoefficients (pyace.BBasisFunctionsSpecificationBlock property)
radcore() (pyace.ACERadialFunctions method)
radfunc() (pyace.ACERadialFunctions method)
RadialFunctionSmoothness (class in pyace)
(class in pyace.radial)
RadialFunctionsValues (class in pyace)
(class in pyace.radial)
RadialFunctionsVisualization (class in pyace)
(class in pyace.radial)
radparameters (pyace.BBasisFunctionsSpecificationBlock property)
randomize_func_coeffs() (pyace.generalfit.GeneralACEFit static method)
Rank (class in pyace.read_base_conf)
rank (pyace.ACEBBasisFunction property)
(pyace.ACECTildeBasisFunction property)
rankL (pyace.ACEBBasisFunction property)
rankmax (pyace.BBasisFunctionsSpecificationBlock property)
rcutij (pyace.BBasisFunctionsSpecificationBlock property)
ReadPotInpt (class in pyace.read_base_conf)
record_time() (pyace.metrics_aggregator.FitMetrics method)
reset_bbasisconfig() (in module pyace.generalfit)
rho_cut (pyace.BBasisFunctionsSpecificationBlock property)
run_pyace_fit() (pyace.fitadapter.FitBackendAdapter method)
run_tensorpot_fit() (pyace.fitadapter.FitBackendAdapter method)
run_timing_test() (in module pyace.utils.timing)
S
safe_min() (in module pyace.preparedata)
safely_update_bbasisconfiguration_coefficients() (in module pyace.generalfit)
save() (pyace.ACEBBasisSet method)
(pyace.ACECTildeBasisSet method)
(pyace.BBasisConfiguration method)
save_dataframe() (in module pyace.preparedata)
save_fitting_data_info() (pyace.generalfit.GeneralACEFit method)
save_full() (pyace.ACEAtomicEnvironment method)
save_interim_potential() (in module pyace.generalfit)
save_interim_potential_callback() (in module pyace.generalfit)
save_optimized_potential() (pyace.generalfit.GeneralACEFit method)
save_yaml() (pyace.ACECTildeBasisSet method)
SerialExecutor (class in pyace.paralleldataexecutor)
set_all_coeffs() (pyace.BBasisConfiguration method)
(pyace.BBasisFunctionsSpecificationBlock method)
set_basis() (pyace.ACEBEvaluator method)
(pyace.ACECTildeEvaluator method)
set_evaluator() (pyace.ACECalculator method)
set_func_coeffs() (pyace.BBasisConfiguration method)
(pyace.BBasisFunctionsSpecificationBlock method)
set_general_metadata() (in module pyace.generalfit)
set_radial_coeffs() (pyace.BBasisConfiguration method)
(pyace.BBasisFunctionsSpecificationBlock method)
set_weights_policy() (pyace.preparedata.StructuresDatasetSpecification method)
(pyace.StructuresDatasetSpecification method)
setup_backend_for_predict() (pyace.fitadapter.FitBackendAdapter method)
setup_inner_core_repulsion() (in module pyace.generalfit)
setup_metrics() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
setup_pyace() (pyace.fitadapter.FitBackendAdapter method)
setup_tensorpot() (pyace.fitadapter.FitBackendAdapter method)
shutdown() (pyace.paralleldataexecutor.SerialExecutor method)
single_to_multispecies_converter() (in module pyace.multispecies_basisextension)
sizeof_fmt() (in module pyace.preparedata)
smooth_quad (pyace.radial.RadialFunctionSmoothness property)
(pyace.RadialFunctionSmoothness property)
sort_funcspecs_list() (in module pyace.basisextension)
sort_order (pyace.ACEBBasisFunction property)
species_key_to_bonds() (in module pyace.multispecies_basisextension)
species_tail_sorted_permutation() (in module pyace.multispecies_basisextension)
species_type (pyace.ACEAtomicEnvironment attribute)
(pyace.ACEAtomicEnvironment property)
(pyace.pyneighbor.ACENeighborList property)
split_by_batches() (in module pyace.paralleldataexecutor)
start_executor() (pyace.paralleldataexecutor.ParallelDataExecutor method)
stop_executor() (pyace.paralleldataexecutor.ParallelDataExecutor method)
structures_dataframe (pyace.PyACEFit property)
(pyace.pyacefit.PyACEFit property)
StructuresDatasetSpecification (class in pyace)
(class in pyace.preparedata)
StructuresDatasetWeightingPolicy (class in pyace.preparedata)
submit() (pyace.paralleldataexecutor.SerialExecutor method)
T
tail_sort() (in module pyace.multispecies_basisextension)
test_cycle_step_callback() (pyace.metrics_aggregator.MetricsAggregator method)
test_ladder_step_callback() (pyace.metrics_aggregator.MetricsAggregator method)
test_metric_callback() (pyace.generalfit.GeneralACEFit method)
(pyace.metrics_aggregator.MetricsAggregator method)
to_ACECTildeBasisSet() (pyace.ACEBBasisSet method)
to_BBasisConfiguration() (pyace.ACEBBasisSet method)
to_FitMetricsDict() (pyace.metrics_aggregator.FitMetrics method)
total_number_of_functions (pyace.BBasisConfiguration property)
train_test_split() (in module pyace.generalfit)
tree_indices_array (pyace.ACECouplingTree property)
types_mapper_dict (pyace.pyneighbor.ACENeighborList property)
U
UniformWeightingPolicy (class in pyace)
(class in pyace.preparedata)
unify_absolute_by_ordering() (in module pyace.multispecies_basisextension)
unify_absolute_mus_ns_comb() (in module pyace.multispecies_basisextension)
unify_by_ordering() (in module pyace.multispecies_basisextension)
unify_mus_ns_comb() (in module pyace.multispecies_basisextension)
unify_to_minimized_indices() (in module pyace.multispecies_basisextension)
update_bbasis() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
update_bonds_ext() (in module pyace.multispecies_basisextension)
update_last_metrics() (pyace.PyACEFit method)
(pyace.pyacefit.PyACEFit method)
V
validate() (pyace.BBasisConfiguration method)
(pyace.fitadapter.BackendConfig method)
validate_bonds_nradmax_lmax_nradbase() (in module pyace.multispecies_basisextension)
validate_ls_LS() (in module pyace)
validate_radial_shape_from_funcs() (in module pyace.multispecies_basisextension)
virial (pyace.ACECalculator property)
W
write_metric_table_title_to_file() (pyace.metrics_aggregator.MetricsAggregator method)
X
x (pyace.ACEAtomicEnvironment attribute)
(pyace.ACEAtomicEnvironment property)
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