Index

A

add_adslab_info() (catlas.sankey.sankey_utils.Sankey method)

add_slab_info() (catlas.sankey.sankey_utils.Sankey method) adsorbate_filter() (in module catlas.filters)

B

bag_split_individual_partitions() (in module catlas.dask_utils) BatchOCPPredictor (class in catlas.adslab_predictions), [1]

better_build_func_identifier() (in module catlas.cache_utils) bulk_filter() (in module catlas.filters)

C

catlas.adslab_predictions module catlas.cache_utils module catlas.config_validation module catlas.dask_kube_utils module catlas.dask_utils module catlas.enumerate_slabs_adslabs module catlas.filter_utils module

catlas.filters module catlas.nuclearity module catlas.parity.parity_utils module catlas.prediction_steps module check_cache() (in module catlas.cache_utils) close() (catlas.cache_utils.SqliteSingleThreadDict method) convert_adslabs_to_graphs() (in module catlas.enumerate_slabs_adslabs) count_steps() (in module catlas.adslab_predictions) CustomAdsorbate (class in catlas.enumerate_slabs_adslabs) CustomBulk (class in catlas.enumerate_slabs_adslabs)

D

direct_prediction() (catlas.adslab_predictions.BatchOCPPredictor method), [1]

E

energy_prediction() (in module catlas.adslab_predictions) enumerate_adslabs() (in module catlas.enumerate_slabs_adslabs) enumerate_adslabs_wrapper() (in module catlas.prediction_steps)

enumerate_slabs() (in module catlas.enumerate_slabs_adslabs) enumerate_surfaces_and_filter() (in module catlas.prediction_steps) evaluate_infiniteness() (in module catlas.nuclearity)

F

filter_best_facet_by_surface_property() (in module catlas.filter_utils) filter_by_surface_property() (in module catlas.filter_utils)

filter_columns_by_type() (in module catlas.filter_utils) finish_sankey_diagram() (in module catlas.prediction_steps)

G

generate_outputs() (in module catlas.prediction_steps) get_bond_length() (in module catlas.filter_utils) get_broken_bonds() (in module catlas.filter_utils) get_bulk_cn() (in module catlas.filter_utils) get_cached_func_location() (in module catlas.cache_utils) get_center_of_mass() (in module catlas.filter_utils) get_connectivity_matrix() (in module catlas.nuclearity) get_decomposition_bools_from_list() (in module catlas.filter_utils) get_decomposition_bools_from_range() (in module catlas.filter_utils) get_elements_in_groups() (in module catlas.filter_utils) get_first_type() (in module catlas.filter_utils) get_general_plot() (in module catlas.parity.parity_utils) get_model_id() (in module catlas.parity.parity_utils)

get_namespace() (in module catlas.dask_kube_utils) get_nuclearity() (in module catlas.nuclearity) get_nuclearity_neighbor_counts() (in module catlas.nuclearity) get_parity_upfront() (in module catlas.parity.parity_utils) get_pourbaix_info() (in module catlas.filter_utils) get_pourbaix_stability() (in module catlas.filter_utils) get_result() (catlas.parity.data_processing_utils.ProcessValTraj method) get_sankey_diagram() (catlas.sankey.sankey_utils.Sankey method) get_specific_smile_plot() (in module catlas.parity.parity_utils) get_surface_density() (in module catlas.filter_utils) get_total_bb() (in module catlas.filter_utils) get_total_nn() (in module catlas.filter_utils) GraphsListDataset (class in catlas.adslab_predictions), [1]

H

hash_func() (in module catlas.cache_utils)

K

kube_cluster_new_worker() (in module catlas.dask_kube_utils)

L

load_adsorbates_and_filter() (in module catlas.prediction_steps)

load_bulks_and_filter() (in module catlas.prediction_steps) load_checkpoint() (catlas.adslab_predictions.BatchOCPPredictor method), [1]

M

make_dataloader() (catlas.adslab_predictions.BatchOCPPredictor method), [1] make_parity_plots() (in module catlas.parity.parity_utils) make_predictions() (in module catlas.prediction_steps) make_subplot() (in module catlas.parity.parity_utils) merge_surface_adsorbate_combo() (in module catlas.enumerate_slabs_adslabs) module catlas.adslab_predictions catlas.cache_utils catlas.config_validation catlas.dask_kube_utils catlas.dask_utils catlas.enumerate_slabs_adslabs catlas.filter_utils catlas.filters catlas.nuclearity catlas.parity.parity_utils catlas.prediction_steps

N

naive_func_identifier() (in module catlas.cache_utils)

P

parse_inputs() (in module catlas.prediction_steps) pb_query_and_write() (in module catlas.filter_utils) predictions_filter() (in module catlas.filters)

process_data() (catlas.parity.data_processing_utils.ProcessValNPZ method) ProcessValNPZ (class in catlas.parity.data_processing_utils) ProcessValTraj (class in catlas.parity.data_processing_utils)

R

relaxation_prediction() (catlas.adslab_predictions.BatchOCPPredictor method), [1]

S

Sankey (class in catlas.sankey.sankey_utils) slab_filter() (in module catlas.filters) split_balance_df_partitions() (in module catlas.dask_utils)

sqlitedict_memoize() (in module catlas.cache_utils) SqliteSingleThreadDict (class in catlas.cache_utils) surface_area() (in module catlas.filter_utils)

T

to_pickles() (in module catlas.dask_utils)

token() (in module catlas.cache_utils)

U

update_dictionary() (catlas.sankey.sankey_utils.Sankey method)

update_info() (in module catlas.parity.parity_utils) update_y_positions() (catlas.sankey.sankey_utils.Sankey method)

V

validate_element() (in module catlas.config_validation)

validate_folder_exists() (in module catlas.config_validation) validate_path_exists() (in module catlas.config_validation)

W

write_pourbaix_info() (in module catlas.filter_utils)