Index

A

add_adsorbate() (critcatworks.structure.coverage.AddRemoveLadderTask method) add_remove_adsorbate() (in module critcatworks.structure.coverage) additional_parse_stdout() (in module critcatworks.dft.cp2k.cp2ktasks) AddRemoveLadderTask (class in critcatworks.structure.coverage) AdsiteCreationTask (class in critcatworks.structure.singlesites)

AdsiteRankTask (class in critcatworks.structure.singlesites) adsorbate_pos_to_atoms_lst() (in module critcatworks.database.format) AdsorbateEliminationTask (class in critcatworks.structure.coverage) ase_to_atoms_dict() (in module critcatworks.database.format) atoms_dict_to_ase() (in module critcatworks.database.format)

C

cd (class in critcatworks.dft.cp2k.cp2ktasks) check_convergence() (in module critcatworks.ml.convergence) check_new_root() (critcatworks.structure.coverage.CoverageLadderTask method) CheckConvergenceTask (class in critcatworks.ml.convergence) chunk_calculations() (in module critcatworks.dft.general) ChunkCalculationsTask (class in critcatworks.dft.general) compare_nanoclusters() (in module critcatworks.structure.nanoclusters) compute_dg_diff() (critcatworks.structure.coverage.CoverageLadderTask method) CoverageLadderTask (class in critcatworks.structure.coverage) CP2KAnalysisTask (class in critcatworks.dft.cp2k.cp2ktasks) CP2KRunTask (class in critcatworks.dft.cp2k.cp2ktasks) CP2KSetupTask (class in critcatworks.dft.cp2k.cp2ktasks) create_launchpad() (in module critcatworks.database.mylaunchpad) critcatworks (module) critcatworks.database (module) critcatworks.database.extdb (module) critcatworks.database.format (module) critcatworks.database.mylaunchpad (module) critcatworks.database.read (module) critcatworks.database.update (module)

critcatworks.dft (module) critcatworks.dft.cp2k (module) critcatworks.dft.cp2k.cp2ktasks (module) critcatworks.dft.general (module) critcatworks.ml (module) critcatworks.ml.convergence (module) critcatworks.ml.krr (module) critcatworks.structure (module) critcatworks.structure.adsorbates (module) critcatworks.structure.coverage (module) critcatworks.structure.nanoclusters (module) critcatworks.structure.singlesites (module) critcatworks.workflows (module) critcatworks.workflows.clusgen (module) critcatworks.workflows.coverage (module) critcatworks.workflows.coverageladder (module) critcatworks.workflows.molsinglesites (module) critcatworks.workflows.nanoclusters (module) critcatworks.workflows.simpleflow (module) critcatworks.workflows.singlesites (module) critcatworks.workflows.uniquemolsites (module)

D

decide_next_branch() (critcatworks.structure.coverage.CoverageLadderTask method)

dummy_workflow() (in module critcatworks.workflows.simpleflow)

E

eliminate_closest() (in module critcatworks.structure.coverage)

eliminate_pairs() (in module critcatworks.structure.coverage)

F

fetch_simulations() (in module critcatworks.database.extdb)

find_lowest_energy_structures() (critcatworks.structure.coverage.CoverageLadderTask method)

G

gather_all_atom_types() (in module critcatworks.database.extdb) gather_ladder() (in module critcatworks.structure.coverage) GatherLadderTask (class in critcatworks.structure.coverage) GatherPropertyTask (class in critcatworks.structure.adsorbates) generate() (critcatworks.structure.nanoclusters.NCGenerationTask method) generate_nanoclusters() (in module critcatworks.structure.nanoclusters) generate_nanoclusters_workflow() (in module critcatworks.workflows.clusgen) get_adsites() (in module critcatworks.structure.singlesites) get_coverage_ladder_workflow() (in module critcatworks.workflows.coverageladder) get_coverage_workflow() (in module critcatworks.workflows.coverage)

get_empty_sites() (critcatworks.structure.coverage.AddRemoveLadderTask method) get_external_database() (in module critcatworks.database.extdb) get_mae() (in module critcatworks.ml.krr) get_molsinglesites_workflow() (in module critcatworks.workflows.molsinglesites) get_monodentate_adsites() (in module critcatworks.structure.singlesites) get_monodentate_unique_adsites() (in module critcatworks.structure.singlesites) get_nanoclusters_workflow() (in module critcatworks.workflows.nanoclusters) get_per_type_coverage() (in module critcatworks.structure.coverage) get_singlesites_workflow() (in module critcatworks.workflows.singlesites) get_uniquemolsites_workflow() (in module critcatworks.workflows.uniquemolsites)

I

initialize_workflow_data() (in module critcatworks.database.update)

InitialTask (class in critcatworks.database.update)

J

join_cluster_adsorbate() (in module critcatworks.database.format)

L

level_check_new_root() (critcatworks.structure.coverage.CoverageLadderTask method)

M

ml_krr() (in module critcatworks.ml.krr) MLTask (class in critcatworks.ml.krr)

MonodentateAdsiteCreationTask (class in critcatworks.structure.singlesites) MonodentateUniqueAdsiteCreationTask (class in critcatworks.structure.singlesites)

N

NCGenerationTask (class in critcatworks.structure.nanoclusters) NCReadTask (class in critcatworks.database.read) NCStabilityTask (class in critcatworks.structure.nanoclusters)

NCStartFromDatabaseTask (class in critcatworks.database.read) NCStartFromStructuresTask (class in critcatworks.database.read) NewLadderRootTask (class in critcatworks.structure.coverage)

O

optional_params (critcatworks.database.read.NCReadTask attribute) (critcatworks.database.read.NCStartFromDatabaseTask attribute) (critcatworks.database.update.InitialTask attribute) (critcatworks.dft.cp2k.cp2ktasks.CP2KAnalysisTask attribute) (critcatworks.dft.cp2k.cp2ktasks.CP2KRunTask attribute) (critcatworks.dft.cp2k.cp2ktasks.CP2KSetupTask attribute) (critcatworks.dft.general.ChunkCalculationsTask attribute) (critcatworks.dft.general.StructureFolderTask attribute) (critcatworks.ml.convergence.CheckConvergenceTask attribute) (critcatworks.ml.krr.MLTask attribute) (critcatworks.structure.adsorbates.GatherPropertyTask attribute) (critcatworks.structure.coverage.AddRemoveLadderTask attribute) (critcatworks.structure.coverage.AdsorbateEliminationTask attribute) (critcatworks.structure.coverage.CoverageLadderTask attribute) (critcatworks.structure.coverage.GatherLadderTask attribute) (critcatworks.structure.coverage.NewLadderRootTask attribute) (critcatworks.structure.coverage.PerTypeCoverageCreationTask attribute) (critcatworks.structure.nanoclusters.NCGenerationTask attribute) (critcatworks.structure.nanoclusters.NCStabilityTask attribute) (critcatworks.structure.singlesites.AdsiteCreationTask attribute) (critcatworks.structure.singlesites.AdsiteRankTask attribute) (critcatworks.structure.singlesites.MonodentateAdsiteCreationTask attribute) (critcatworks.structure.singlesites.MonodentateUniqueAdsiteCreationTask attribute) (critcatworks.workflows.simpleflow.SimpleTestTask attribute)

P

PerTypeCoverageCreationTask (class in critcatworks.structure.coverage)

predict_and_error() (in module critcatworks.ml.krr)

R

rank_adsites() (in module critcatworks.structure.singlesites) read_descmatrix() (in module critcatworks.database.format) read_structures() (in module critcatworks.database.read) read_structures_locally() (in module critcatworks.database.read) remove_adsorbate() (critcatworks.structure.coverage.AddRemoveLadderTask method) required_params (critcatworks.database.read.NCReadTask attribute) (critcatworks.database.read.NCStartFromDatabaseTask attribute) (critcatworks.database.read.NCStartFromStructuresTask attribute) (critcatworks.database.update.InitialTask attribute) (critcatworks.dft.cp2k.cp2ktasks.CP2KAnalysisTask attribute) (critcatworks.dft.cp2k.cp2ktasks.CP2KRunTask attribute) (critcatworks.dft.cp2k.cp2ktasks.CP2KSetupTask attribute) (critcatworks.dft.general.ChunkCalculationsTask attribute) (critcatworks.dft.general.StructureFolderTask attribute) (critcatworks.ml.convergence.CheckConvergenceTask attribute) (critcatworks.ml.krr.MLTask attribute) (critcatworks.structure.adsorbates.GatherPropertyTask attribute) (critcatworks.structure.coverage.AddRemoveLadderTask attribute) (critcatworks.structure.coverage.AdsorbateEliminationTask attribute) (critcatworks.structure.coverage.CoverageLadderTask attribute) (critcatworks.structure.coverage.GatherLadderTask attribute) (critcatworks.structure.coverage.NewLadderRootTask attribute) (critcatworks.structure.coverage.PerTypeCoverageCreationTask attribute) (critcatworks.structure.nanoclusters.NCGenerationTask attribute) (critcatworks.structure.nanoclusters.NCStabilityTask attribute) (critcatworks.structure.singlesites.AdsiteCreationTask attribute) (critcatworks.structure.singlesites.AdsiteRankTask attribute) (critcatworks.structure.singlesites.MonodentateAdsiteCreationTask attribute) (critcatworks.structure.singlesites.MonodentateUniqueAdsiteCreationTask attribute) (critcatworks.workflows.simpleflow.SimpleTestTask attribute)

rerun_cp2k() (in module critcatworks.dft.cp2k.cp2ktasks) run_task() (critcatworks.database.read.NCReadTask method) (critcatworks.database.read.NCStartFromDatabaseTask method) (critcatworks.database.read.NCStartFromStructuresTask method) (critcatworks.database.update.InitialTask method) (critcatworks.dft.cp2k.cp2ktasks.CP2KAnalysisTask method) (critcatworks.dft.cp2k.cp2ktasks.CP2KRunTask method) (critcatworks.dft.cp2k.cp2ktasks.CP2KSetupTask method) (critcatworks.dft.general.ChunkCalculationsTask method) (critcatworks.dft.general.StructureFolderTask method) (critcatworks.ml.convergence.CheckConvergenceTask method) (critcatworks.ml.krr.MLTask method) (critcatworks.structure.adsorbates.GatherPropertyTask method) (critcatworks.structure.coverage.AddRemoveLadderTask method) (critcatworks.structure.coverage.AdsorbateEliminationTask method) (critcatworks.structure.coverage.CoverageLadderTask method) (critcatworks.structure.coverage.GatherLadderTask method) (critcatworks.structure.coverage.NewLadderRootTask method) (critcatworks.structure.coverage.PerTypeCoverageCreationTask method) (critcatworks.structure.nanoclusters.NCGenerationTask method) (critcatworks.structure.nanoclusters.NCStabilityTask method) (critcatworks.structure.singlesites.AdsiteCreationTask method) (critcatworks.structure.singlesites.AdsiteRankTask method) (critcatworks.structure.singlesites.MonodentateAdsiteCreationTask method) (critcatworks.structure.singlesites.MonodentateUniqueAdsiteCreationTask method) (critcatworks.workflows.simpleflow.SimpleTestTask method)

S

scale_data() (in module critcatworks.ml.krr) setup_cp2k() (in module critcatworks.dft.cp2k.cp2ktasks) setup_folders() (in module critcatworks.dft.general) SimpleTestTask (class in critcatworks.workflows.simpleflow) split_nanocluster_and_adsorbates() (critcatworks.structure.coverage.AddRemoveLadderTask method)

split_scale_data() (in module critcatworks.ml.krr) start_coverage_ladder() (in module critcatworks.structure.coverage) start_from_database() (in module critcatworks.database.read) start_from_structures() (in module critcatworks.database.read) step_coverage_ladder() (in module critcatworks.structure.coverage) StructureFolderTask (class in critcatworks.dft.general)

T

test_foreachtask_workflow() (in module critcatworks.workflows.simpleflow)

U

update_converged_data() (in module critcatworks.structure.adsorbates) update_machine_learning_collection() (in module critcatworks.database.extdb)

update_simulations_collection() (in module critcatworks.database.extdb) update_workflows_collection() (in module critcatworks.database.extdb)

W

write_descmatrix() (in module critcatworks.database.format)

write_output() (in module critcatworks.ml.krr)

X

x2_to_x() (in module critcatworks.structure.coverage)