ESPEI
0.6.1
ESPEI
Installation
Quickstart
What's new
What’s New
Tutorials
Cu-Mg Example
Making ESPEI datasets
Reference
ESPEI YAML input files
Theory
Recipes
Advanced Schedulers
API Documentation
Developer
Contributing to ESPEI
Software design
ESPEI
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Index
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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O
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P
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R
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S
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T
A
add_bibtex_to_bib_database() (in module espei.utils)
B
bib_marker_map() (in module espei.utils)
build_candidate_models() (in module espei.parameter_selection.model_building)
build_feature_sets() (in module espei.parameter_selection.model_building)
build_sitefractions() (in module espei.utils)
build_ternary_feature_matrix() (in module espei.parameter_selection.ternary_parameters)
C
calculate_activity_error() (in module espei.error_functions.activity_error)
calculate_points_array() (in module espei.error_functions.thermochemical_error)
calculate_thermochemical_error() (in module espei.error_functions.thermochemical_error)
calculate_zpf_error() (in module espei.error_functions.zpf_error)
canonical_sort_key() (in module espei.core_utils)
canonicalize() (in module espei.core_utils)
check_dataset() (in module espei.datasets)
chempot_error() (in module espei.error_functions.activity_error)
clean_dataset() (in module espei.datasets)
D
database_symbols_to_fit() (in module espei.utils)
dataplot() (in module espei.plot)
DatasetError
E
endmembers_from_interaction() (in module espei.utils)
eq_callables_dict() (in module espei.utils)
eqdataplot() (in module espei.plot)
espei (module)
espei.analysis (module)
espei.core_utils (module)
espei.datasets (module)
espei.error_functions (module)
espei.error_functions.activity_error (module)
espei.error_functions.thermochemical_error (module)
espei.error_functions.zpf_error (module)
espei.espei_script (module)
espei.mcmc (module)
espei.parameter_selection (module)
espei.parameter_selection.model_building (module)
espei.parameter_selection.selection (module)
espei.parameter_selection.ternary_parameters (module)
espei.parameter_selection.utils (module)
espei.paramselect (module)
espei.plot (module)
espei.refdata (module)
espei.rstate (module)
espei.tests (module)
espei.tests.fixtures (module)
espei.tests.test_core_utils (module)
espei.tests.test_datasets (module)
espei.tests.test_error_functions (module)
espei.tests.test_mcmc (module)
espei.tests.test_model_building (module)
espei.tests.test_parameter_generation (module)
espei.tests.test_parameter_generation_utils (module)
espei.tests.test_plotting (module)
espei.tests.test_schema (module)
espei.tests.test_utils (module)
espei.tests.testing_data (module)
espei.utils (module)
estimate_hyperplane() (in module espei.error_functions.zpf_error)
F
fit_formation_energy() (in module espei.paramselect)
fit_model() (in module espei.parameter_selection.selection)
fit_ternary_interactions() (in module espei.paramselect)
flexible_open_string() (in module espei.utils)
formatted_constituent_array() (in module espei.utils)
formatted_parameter() (in module espei.utils)
G
generate_interactions() (in module espei.parameter_selection.model_building)
generate_parameter_distribution() (in module espei.mcmc)
generate_parameters() (in module espei.paramselect)
generate_symmetric_group() (in module espei.parameter_selection.model_building)
get_data() (in module espei.core_utils)
get_muggianu_samples() (in module espei.parameter_selection.ternary_parameters)
get_next_symbol() (in module espei.paramselect)
get_prop_data() (in module espei.error_functions.thermochemical_error)
get_prop_samples() (in module espei.error_functions.thermochemical_error)
get_pure_elements() (in module espei.utils)
get_run_settings() (in module espei.espei_script)
get_samples() (in module espei.core_utils)
I
interaction_test() (in module espei.parameter_selection.utils)
L
list_to_tuple() (in module espei.core_utils)
lnprob() (in module espei.mcmc)
load_datasets() (in module espei.datasets)
M
main() (in module espei.espei_script)
make_successive() (in module espei.parameter_selection.model_building)
mcmc_fit() (in module espei.mcmc)
multiplot() (in module espei.plot)
O
optimal_parameters() (in module espei.utils)
P
parameter_term() (in module espei.utils)
phase_fit() (in module espei.paramselect)
plot_parameters() (in module espei.plot)
R
ravel_conditions() (in module espei.core_utils)
ravel_zpf_values() (in module espei.core_utils)
recursive_glob() (in module espei.datasets)
recursive_map() (in module espei.core_utils)
run_espei() (in module espei.espei_script)
S
score_model() (in module espei.parameter_selection.selection)
select_model() (in module espei.parameter_selection.selection)
shift_reference_state() (in module espei.parameter_selection.utils)
sigfigs() (in module espei.utils)
sorted_interactions() (in module espei.parameter_selection.model_building)
symmetry_filter() (in module espei.core_utils)
T
target_chempots_from_activity() (in module espei.error_functions.activity_error)
test_activity_error() (in module espei.tests.test_error_functions)
test_adding_bibtex_entries_to_bibliography_db() (in module espei.tests.test_utils)
test_asymmetric_ternary_parameters_can_be_generated() (in module espei.tests.test_parameter_generation)
test_asymmetric_ternary_parameters_can_be_generated_for_2_sublattice() (in module espei.tests.test_parameter_generation)
test_bib_marker_map() (in module espei.tests.test_utils)
test_binary_candidate_models_are_constructed_correctly() (in module espei.tests.test_model_building)
test_build_feature_sets_generates_desired_binary_features_for_cp_like() (in module espei.tests.test_model_building)
test_build_feature_sets_generates_desired_binary_features_for_h_like() (in module espei.tests.test_model_building)
test_build_feature_sets_generates_desired_ternary_features() (in module espei.tests.test_model_building)
test_chains_per_parameter_read_correctly() (in module espei.tests.test_schema)
test_check_datasets_raises_on_misaligned_data() (in module espei.tests.test_datasets)
test_check_datasets_raises_with_incorrect_components() (in module espei.tests.test_datasets)
test_check_datasets_raises_with_incorrect_zpf_phases() (in module espei.tests.test_datasets)
test_check_datasets_raises_with_malformed_sublattice_configurations() (in module espei.tests.test_datasets)
test_check_datasets_raises_with_malformed_zpf() (in module espei.tests.test_datasets)
test_check_datasets_raises_with_unsorted_interactions() (in module espei.tests.test_datasets)
test_check_datasets_raises_with_zpf_fractions_greater_than_one() (in module espei.tests.test_datasets)
test_check_datasets_run_on_good_data() (in module espei.tests.test_datasets)
test_check_datasets_works_on_activity_data() (in module espei.tests.test_datasets)
test_correct_defaults_are_applied_from_minimal_specification() (in module espei.tests.test_schema)
test_datasets_convert_thermochemical_string_values_producing_correct_value() (in module espei.tests.test_datasets)
test_datasets_convert_zpf_string_values_producing_correct_value() (in module espei.tests.test_datasets)
test_flexible_open_string_file_like() (in module espei.tests.test_utils)
test_flexible_open_string_path_like() (in module espei.tests.test_utils)
test_flexible_open_string_raw_string() (in module espei.tests.test_utils)
test_formation_energies_are_fit() (in module espei.tests.test_parameter_generation)
test_get_data_for_a_minimal_example() (in module espei.tests.test_core_utils)
test_immediate_client_returns_map_results_directly() (in module espei.tests.test_utils)
test_input_yaml_invalid_for_mcmc_when_input_is_overspecified() (in module espei.tests.test_schema)
test_input_yaml_invalid_for_mcmc_when_input_not_defined() (in module espei.tests.test_schema)
test_input_yaml_valid_for_full_run() (in module espei.tests.test_schema)
test_input_yaml_valid_for_generate_parameters_only() (in module espei.tests.test_schema)
test_input_yaml_valid_for_mcmc_from_restart() (in module espei.tests.test_schema)
test_input_yaml_valid_for_mcmc_from_tdb() (in module espei.tests.test_schema)
test_interaction_detection() (in module espei.tests.test_parameter_generation_utils)
test_interaction_sorting_is_correct() (in module espei.tests.test_model_building)
test_lnprob_calculates_multi_phase_probability_for_success() (in module espei.tests.test_mcmc)
test_lnprob_calculates_single_phase_probability_for_success() (in module espei.tests.test_mcmc)
test_mixing_data_is_excess_only() (in module espei.tests.test_parameter_generation)
test_mixing_energies_are_fit() (in module espei.tests.test_parameter_generation)
test_mixing_energies_are_fit_with_higher_order_data() (in module espei.tests.test_parameter_generation)
test_mixing_energies_are_reduced_with_ridge_alpha() (in module espei.tests.test_parameter_generation)
test_multi_sublattice_mixing_energies_are_fit() (in module espei.tests.test_parameter_generation)
test_parameter_initialization() (in module espei.tests.test_mcmc)
test_pickelable_tinydb_can_be_pickled_and_unpickled() (in module espei.tests.test_utils)
test_recursive_map() (in module espei.tests.test_core_utils)
test_sgte_reference_state_naming_is_correct_for_character_element() (in module espei.tests.test_parameter_generation)
test_SR2016_refdata() (in module espei.tests.test_schema)
test_symmetric_group_can_be_generated_for_2_sl_endmembers_with_symmetry() (in module espei.tests.test_model_building)
test_symmetric_group_can_be_generated_for_2_sl_mixing_with_symmetry() (in module espei.tests.test_model_building)
test_symmetric_ternary_parameter_can_be_generated() (in module espei.tests.test_parameter_generation)
test_symmetric_ternary_parameter_can_be_generated_in_presence_of_binary_data() (in module espei.tests.test_parameter_generation)
test_sympy_build_functions_can_be_cloudpickled() (in module espei.tests.test_utils)
test_ternary_candidate_models_are_constructed_correctly() (in module espei.tests.test_model_building)
test_thermochemical_error_for_mixing_entropy_error_is_excess_only() (in module espei.tests.test_error_functions)
test_thermochemical_error_for_of_enthalpy_mixing() (in module espei.tests.test_error_functions)
test_thermochemical_error_with_multiple_T_points() (in module espei.tests.test_error_functions)
test_thermochemical_error_with_multiple_T_X_points() (in module espei.tests.test_error_functions)
test_thermochemical_error_with_multiple_X_points() (in module espei.tests.test_error_functions)
test_zpf_error_zero() (in module espei.tests.test_error_functions)
tieline_error() (in module espei.error_functions.zpf_error)
truncate_arrays() (in module espei.analysis)
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