Index

A

add_entry() (CeDataWrangler method) arbitrary_types_allowed (CeOutputsDocument.Config attribute) as_dict() (BaseDecorator method) (ChargeDecorator method) (GpOptimizedDecorator method) (MixtureGaussianDecorator method)

AutoClusterExpansionMaker (class in WFacer.maker)

B

BaseDecorator (class in WFacer.specie_decorators.base)

C

calculate_structures_job() (in module WFacer.jobs) CanonicalSampleGenerator (class in WFacer.sample_generators.mc_generators) ce_converged() (in module WFacer.convergence) ce_options (CeOutputsDocument attribute) ce_step_trigger() (in module WFacer.maker) CeDataWrangler (class in WFacer.wrangling) CeOutputsDocument (class in WFacer.schema) CeOutputsDocument.Config (class in WFacer.schema) ChargeDecorator (class in WFacer.specie_decorators.charge) clean_up_decoration() (in module WFacer.utils.duplicacy)

cluster_subspace (CeOutputsDocument attribute) coefs_history (CeOutputsDocument attribute) compare_fitted_coefs() (in module WFacer.convergence) compare_min_energy_structures_by_composition() (in module WFacer.convergence) compositions (CeOutputsDocument attribute) computed_properties (CeOutputsDocument attribute) construct_prim() (in module WFacer.preprocessing) converged (CeOutputsDocument property) cv_history (CeOutputsDocument attribute) cv_std_history (CeOutputsDocument attribute)

D

data_wrangler (CeOutputsDocument attribute) decorate() (BaseDecorator method) (FixedChargeDecorator method) (GpOptimizedDecorator method) (MixtureGaussianDecorator method) (PmgGuessChargeDecorator method) decorated_prop_name (BaseDecorator attribute) (ChargeDecorator attribute) (FixedChargeDecorator attribute) (GpOptimizedDecorator attribute) (MagneticChargeDecorator attribute) (MixtureGaussianDecorator attribute) (PmgGuessChargeDecorator attribute)

decorator_factory() (in module WFacer.specie_decorators.base) default_anneal_temp_series (McSampleGenerator attribute) default_heat_temp_series (McSampleGenerator attribute) deserialize_gaussian_model() (MixtureGaussianDecorator static method)

E

ensemble (CanonicalSampleGenerator property) (McSampleGenerator property) (SemigrandSampleGenerator property) enumerate_compositions_as_counts() (in module WFacer.enumeration) enumerate_matrices() (in module WFacer.enumeration)

enumerate_structures() (in module WFacer.jobs) enumerate_structures_job() (in module WFacer.jobs) enumerated_features (CeOutputsDocument attribute) enumerated_matrices (CeOutputsDocument attribute) enumerated_structures (CeOutputsDocument attribute) estimator_factory() (in module WFacer.utils.sparselm_estimators)

F

fit_calculations() (in module WFacer.jobs) fit_calculations_job() (in module WFacer.jobs) fit_ecis_from_wrangler() (in module WFacer.fit) FixedChargeDecorator (class in WFacer.specie_decorators.charge)

from_dict() (BaseDecorator class method) (ChargeDecorator class method) (GpOptimizedDecorator class method) (MixtureGaussianDecorator class method)

G

gaussian_model_keys (MixtureGaussianDecorator attribute) generate_training_structures() (in module WFacer.enumeration) get_cluster_subspace() (in module WFacer.preprocessing) get_entry_from_taskdoc() (in module WFacer.utils.task_document) get_ground_state_features() (McSampleGenerator method) get_ground_state_occupancy() (McSampleGenerator method) get_ground_state_structure() (McSampleGenerator method) get_hull() (in module WFacer.utils.convex_hull) get_initial_ce_coefficients() (in module WFacer.preprocessing) get_min_energy_structures_by_composition() (in module WFacer.utils.convex_hull)

get_num_structs_to_sample() (in module WFacer.enumeration) get_prim_specs() (in module WFacer.preprocessing) get_property_from_object() (in module WFacer.utils.query) get_random_occupancy_from_counts() (in module WFacer.utils.occu) get_site_property_query_names_from_decorator() (in module WFacer.specie_decorators.base) get_structure_calculation_flows() (in module WFacer.jobs) get_three_factors() (in module WFacer.utils.supercells) get_unfrozen_sample() (McSampleGenerator method) GpOptimizedDecorator (class in WFacer.specie_decorators.base) group_site_by_species() (BaseDecorator static method)

I

initialize_document() (in module WFacer.jobs) initialize_document_job() (in module WFacer.jobs) is_corr_duplicate() (in module WFacer.utils.duplicacy) is_duplicate() (in module WFacer.utils.duplicacy) is_duplicate_sc() (in module WFacer.utils.supercells) is_proper_sc() (in module WFacer.utils.supercells)

is_subclass() (in module WFacer.utils.sparselm_estimators) is_trained (BaseDecorator property) (GpOptimizedDecorator property) (MixtureGaussianDecorator property) (NoTrainDecorator property) (PmgGuessChargeDecorator property) is_trained_gaussian_model() (MixtureGaussianDecorator static method)

L

last_iter_id (CeOutputsDocument property)

M

MagneticChargeDecorator (class in WFacer.specie_decorators.charge) make() (AutoClusterExpansionMaker method) max_iter_id (CeDataWrangler property) mcgenerator_factory() (in module WFacer.sample_generators.mc_generators) McSampleGenerator (class in WFacer.sample_generators.mc_generators) MixtureGaussianDecorator (class in WFacer.specie_decorators.base) module WFacer.convergence WFacer.enumeration WFacer.fit WFacer.jobs WFacer.maker WFacer.preprocessing WFacer.sample_generators.mc_generators WFacer.schema WFacer.specie_decorators.base WFacer.specie_decorators.charge WFacer.utils.convex_hull WFacer.utils.duplicacy WFacer.utils.occu WFacer.utils.query WFacer.utils.selection WFacer.utils.sparselm_estimators WFacer.utils.supercells WFacer.utils.task_document WFacer.wrangling

N

n_steps_per_scan (McSampleGenerator property) name (AutoClusterExpansionMaker attribute), [1]

NoTrainDecorator (class in WFacer.specie_decorators.base) num_steps_anneal (McSampleGenerator property) num_steps_heat (McSampleGenerator property)

O

optimizer_factory() (in module WFacer.utils.sparselm_estimators)

options (AutoClusterExpansionMaker attribute), [1]

P

params_history (CeOutputsDocument attribute) parse_calculations() (in module WFacer.jobs) parse_calculations_job() (in module WFacer.jobs) PmgGuessChargeDecorator (class in WFacer.specie_decorators.charge) prepare_estimator() (in module WFacer.utils.sparselm_estimators) prim_specs (CeOutputsDocument attribute) process_calculation_options() (in module WFacer.preprocessing) process_composition_options() (in module WFacer.preprocessing)

process_convergence_options() (in module WFacer.preprocessing) process_decorator_options() (in module WFacer.preprocessing) process_fit_options() (in module WFacer.preprocessing) process_structure_options() (in module WFacer.preprocessing) process_subspace_options() (in module WFacer.preprocessing) process_supercell_options() (in module WFacer.preprocessing) processor (McSampleGenerator property) project_name (CeOutputsDocument attribute)

Q

query_keypath() (in module WFacer.utils.query)

query_name_iteratively() (in module WFacer.utils.query)

R

reduce_prim() (in module WFacer.preprocessing) required_prop_names (BaseDecorator attribute) (ChargeDecorator attribute) (FixedChargeDecorator attribute) (GpOptimizedDecorator attribute) (MagneticChargeDecorator attribute) (MixtureGaussianDecorator attribute) (PmgGuessChargeDecorator attribute)

rmse_history (CeOutputsDocument attribute)

S

sampler (CanonicalSampleGenerator property) (McSampleGenerator property) (SemigrandSampleGenerator property) select_added_rows() (in module WFacer.utils.selection)

select_initial_rows() (in module WFacer.utils.selection) SemigrandSampleGenerator (class in WFacer.sample_generators.mc_generators) serialize_gaussian_model() (MixtureGaussianDecorator static method) sublattices (McSampleGenerator property) supercell_matrices (CeOutputsDocument attribute)

T

train() (BaseDecorator method) (GpOptimizedDecorator method) (MixtureGaussianDecorator method) (NoTrainDecorator method) (PmgGuessChargeDecorator method)

truncate_cluster_subspace() (in module WFacer.enumeration)

U

undecorated_entries (CeOutputsDocument attribute)

update_document() (in module WFacer.jobs) update_document_job() (in module WFacer.jobs)

W

WFacer.convergence module WFacer.enumeration module WFacer.fit module WFacer.jobs module WFacer.maker module WFacer.preprocessing module WFacer.sample_generators.mc_generators module WFacer.schema module WFacer.specie_decorators.base module WFacer.specie_decorators.charge module

WFacer.utils.convex_hull module WFacer.utils.duplicacy module WFacer.utils.occu module WFacer.utils.query module WFacer.utils.selection module WFacer.utils.sparselm_estimators module WFacer.utils.supercells module WFacer.utils.task_document module WFacer.wrangling module