Index

_

__init__() (orchestrator.augmentor.augmentor_base.Augmentor method) (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.kliff.KLIFFDescriptor method) (orchestrator.computer.descriptor.quests.QUESTSDescriptor method) (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore method) (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore method) (orchestrator.computer.score.ltau.LTAUForcesUQScore method) (orchestrator.computer.score.quests.QUESTSDiversityScore method) (orchestrator.computer.score.quests.QUESTSEfficiencyScore method) (orchestrator.oracle.aiida.espresso.AiidaEspressoOracle method) (orchestrator.oracle.aiida.vasp.AiidaVaspOracle method) (orchestrator.oracle.espresso.EspressoOracle method) (orchestrator.oracle.factory.OracleBuilder method) (orchestrator.oracle.kim.KIMOracle method) (orchestrator.oracle.lammps.LAMMPSOracle method) (orchestrator.oracle.oracle_base.Oracle method) (orchestrator.oracle.vasp.VaspOracle method) (orchestrator.potential.chimes.ChIMES method) (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.factory.PotentialBuilder method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method) (orchestrator.simulator.factory.SimulatorBuilder method) (orchestrator.simulator.lammps.LAMMPSSimulator method) (orchestrator.simulator.simulator_base.Simulator method) (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.factory.StorageBuilder method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method) (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog method) (orchestrator.target_property.elastic_constants.ElasticConstants method) (orchestrator.target_property.kimrun.KIMRun method) (orchestrator.target_property.melting_point.MeltingPoint method) (orchestrator.target_property.property_base.TargetProperty method) (orchestrator.trainer.chimes.ChIMESTrainer method) (orchestrator.trainer.factory.TrainerBuilder method) (orchestrator.trainer.fitsnap.FitSnapTrainer method) (orchestrator.trainer.kliff.kliff.KLIFFTrainer method) (orchestrator.trainer.kliff.kliff_dunn_trainer.DUNNTrainer method) (orchestrator.trainer.kliff.kliff_parametric_trainer.ParametricModelTrainer method) (orchestrator.trainer.trainer_base.Trainer method) (orchestrator.utils.module_factory.ModuleBuilder method) (orchestrator.utils.module_factory.ModuleFactory method) (orchestrator.utils.recorder.Recorder method) (orchestrator.utils.restart.Restart method) (orchestrator.utils.templates.Templates method) (orchestrator.workflow.aiida.AiidaWF method) (orchestrator.workflow.factory.WorkflowBuilder method) (orchestrator.workflow.local.LocalWF method) (orchestrator.workflow.lsf.LSFWF method) (orchestrator.workflow.slurm.SlurmWF method) (orchestrator.workflow.slurm_to_lsf.SlurmtoLSFWF method) (orchestrator.workflow.workflow_base.HPCWorkflow method) (orchestrator.workflow.workflow_base.JobStatus method) (orchestrator.workflow.workflow_base.Workflow method)

A

add_data() (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method) add_new_module() (orchestrator.utils.module_factory.ModuleFactory method) add_property_mapping() (orchestrator.storage.colabfit.ColabfitStorage method) aiida_oracle_builder (in module orchestrator.oracle.factory) AiidaEspressoOracle (class in orchestrator.oracle.aiida.espresso) AiidaOracle (class in orchestrator.oracle.factory)

AiidaVaspOracle (class in orchestrator.oracle.aiida.vasp) AiidaWF (class in orchestrator.workflow.aiida) AnalyzeLammpsLog (class in orchestrator.target_property.analysis.analyze_log) ase_glob_read() (in module orchestrator.utils.input_output) AtomCenteredDescriptor (class in orchestrator.computer.descriptor.descriptor_base) AtomCenteredScore (class in orchestrator.computer.score.score_base) atoms_file_name (orchestrator.computer.descriptor.descriptor_base.DescriptorBase attribute) Augmentor (class in orchestrator.augmentor.augmentor_base)

B

block_until_completed() (orchestrator.workflow.aiida.AiidaWF method) (orchestrator.workflow.local.LocalWF method) (orchestrator.workflow.workflow_base.HPCWorkflow method) (orchestrator.workflow.workflow_base.Workflow method) build() (orchestrator.oracle.factory.OracleBuilder method) (orchestrator.potential.factory.PotentialBuilder method) (orchestrator.simulator.factory.SimulatorBuilder method) (orchestrator.storage.factory.StorageBuilder method) (orchestrator.trainer.factory.TrainerBuilder method) (orchestrator.utils.module_factory.ModuleBuilder method) (orchestrator.workflow.factory.WorkflowBuilder method)

build_potential() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method)

C

calculate_property() (orchestrator.target_property.elastic_constants.ElasticConstants method) (orchestrator.target_property.kimrun.KIMRun method) (orchestrator.target_property.melting_point.MeltingPoint method) (orchestrator.target_property.property_base.TargetProperty method) calculate_with_error() (orchestrator.target_property.elastic_constants.ElasticConstants method) (orchestrator.target_property.kimrun.KIMRun method) (orchestrator.target_property.melting_point.MeltingPoint method) (orchestrator.target_property.property_base.TargetProperty method) check_completed_job_status() (orchestrator.workflow.slurm.SlurmWF method) check_daemon_status() (orchestrator.workflow.aiida.AiidaWF method) check_daemon_workload() (orchestrator.workflow.aiida.AiidaWF method) check_density() (orchestrator.target_property.melting_point.MeltingPoint method) check_example_config() (orchestrator.storage.colabfit.ColabfitStorage method) check_if_dataset_name_unique() (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method) checkpoint_augmentor() (orchestrator.augmentor.augmentor_base.Augmentor method) checkpoint_potential() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method) checkpoint_property() (orchestrator.target_property.elastic_constants.ElasticConstants method) (orchestrator.target_property.kimrun.KIMRun method) (orchestrator.target_property.melting_point.MeltingPoint method) (orchestrator.target_property.property_base.TargetProperty method) checkpoint_trainer() (orchestrator.trainer.chimes.ChIMESTrainer method) (orchestrator.trainer.fitsnap.FitSnapTrainer method) (orchestrator.trainer.kliff.kliff_dunn_trainer.DUNNTrainer method) (orchestrator.trainer.kliff.kliff_parametric_trainer.ParametricModelTrainer method) (orchestrator.trainer.trainer_base.Trainer method) checkpoint_workflow() (orchestrator.workflow.aiida.AiidaWF method) (orchestrator.workflow.local.LocalWF method) (orchestrator.workflow.workflow_base.HPCWorkflow method) (orchestrator.workflow.workflow_base.Workflow method) ChIMES (class in orchestrator.potential.chimes) ChIMESPotential (class in orchestrator.potential.chimes) ChIMESTrainer (class in orchestrator.trainer.chimes) chunked_iterative_fps_prune() (orchestrator.augmentor.augmentor_base.Augmentor method) cleanup() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.score.score_base.ScoreBase method)

CODE_TO_DIR (orchestrator.target_property.kimrun.KIMRun attribute) ColabfitStorage (class in orchestrator.storage.colabfit) compute() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase method) (orchestrator.computer.descriptor.kliff.KLIFFDescriptor method) (orchestrator.computer.descriptor.quests.QUESTSDescriptor method) (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore method) (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore method) (orchestrator.computer.score.ltau.LTAUForcesUQScore method) (orchestrator.computer.score.quests.QUESTSDeltaEntropyScore method) (orchestrator.computer.score.quests.QUESTSDiversityScore method) (orchestrator.computer.score.quests.QUESTSEfficiencyScore method) (orchestrator.computer.score.score_base.ModelScore method) (orchestrator.computer.score.score_base.ScoreBase method) compute_args_file_name (orchestrator.computer.descriptor.descriptor_base.DescriptorBase attribute) (orchestrator.computer.score.score_base.ScoreBase attribute) compute_args_subdir (orchestrator.computer.descriptor.descriptor_base.DescriptorBase attribute) (orchestrator.computer.score.score_base.ScoreBase attribute) compute_batch() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase method) (orchestrator.computer.descriptor.kliff.KLIFFDescriptor method) (orchestrator.computer.descriptor.quests.QUESTSDescriptor method) (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore method) (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore method) (orchestrator.computer.score.ltau.LTAUForcesUQScore method) (orchestrator.computer.score.quests.QUESTSDeltaEntropyScore method) (orchestrator.computer.score.score_base.DatasetScore method) (orchestrator.computer.score.score_base.ModelScore method) (orchestrator.computer.score.score_base.ScoreBase method) compute_fim() (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) compute_jacobian() (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) Computer (class in orchestrator.computer.computer_base) conduct_sim() (orchestrator.target_property.elastic_constants.ElasticConstants method) (orchestrator.target_property.kimrun.KIMRun method) (orchestrator.target_property.melting_point.MeltingPoint method) (orchestrator.target_property.property_base.TargetProperty method) ConfigurationDescriptor (class in orchestrator.computer.descriptor.descriptor_base) ConfigurationScore (class in orchestrator.computer.score.score_base) convert_input_file_to_dict() (orchestrator.potential.fitsnap.FitSnapPotential method) create_fitsnap_input_file() (orchestrator.potential.fitsnap.FitSnapPotential method)

D

data_file_name (orchestrator.computer.score.fim.fim_property.FIMPropertyScore attribute) (orchestrator.computer.score.score_base.ScoreBase attribute) data_from_calc_ids() (orchestrator.computer.computer_base.Computer method) (orchestrator.oracle.oracle_base.Oracle method) dataset_intersection_and_differences() (orchestrator.storage.colabfit.ColabfitStorage method) DatasetScore (class in orchestrator.computer.score.score_base) default_derivative_kwargs (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore attribute) default_evaluate_kwargs (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore attribute) default_fim_preconditioning_kwargs (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore attribute) default_relax_options() (orchestrator.oracle.aiida.vasp.AiidaVaspOracle method) default_settings() (orchestrator.oracle.aiida.vasp.AiidaVaspOracle method) default_solver_kwargs (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore attribute) default_wf (orchestrator.oracle.oracle_base.Oracle attribute) (orchestrator.potential.potential_base.Potential attribute) (orchestrator.simulator.simulator_base.Simulator attribute) (orchestrator.trainer.trainer_base.Trainer attribute)

define_new_properties() (orchestrator.storage.colabfit.ColabfitStorage method) delete_dataset() (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method) delete_items() (orchestrator.storage.colabfit.ColabfitStorage method) DELTA_ENTROPY (orchestrator.computer.score.score_base.ScoreQuantity attribute) DescriptorBase (class in orchestrator.computer.descriptor.descriptor_base) DESCRIPTORS_KEY (in module orchestrator.utils.data_standard) DIVERSITY (orchestrator.computer.score.score_base.ScoreQuantity attribute) DUNNTrainer (class in orchestrator.trainer.kliff.kliff_dunn_trainer)

E

EFFICIENCY (orchestrator.computer.score.score_base.ScoreQuantity attribute) elastic_compliance() (in module orchestrator.target_property.analysis.elastic_constants_analysis) ElasticConstants (class in orchestrator.target_property.elastic_constants) ENERGY_KEY (in module orchestrator.utils.data_standard) ENERGY_WEIGHT_KEY (in module orchestrator.utils.data_standard) EspressoOracle (class in orchestrator.oracle.espresso) estimate_pruning_ratio() (orchestrator.augmentor.augmentor_base.Augmentor method) evaluate() (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.potential_base.Potential method)

extract_and_tag_subcells() (orchestrator.augmentor.augmentor_base.Augmentor method) extract_density() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog static method) extract_lsf_id() (orchestrator.workflow.lsf.LSFWF method) (orchestrator.workflow.slurm_to_lsf.SlurmtoLSFWF method) extract_msd() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog static method) extract_q() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog static method) extract_slurm_id() (orchestrator.workflow.slurm.SlurmWF method)

F

fim_match() (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore method) FIMMatchingScore (class in orchestrator.computer.score.fim.fim_matching) FIMPropertyScore (class in orchestrator.computer.score.fim.fim_property) FIMTrainingSetScore (class in orchestrator.computer.score.fim.fim_training_set) FitSnapPotential (class in orchestrator.potential.fitsnap)

FitSnapTrainer (class in orchestrator.trainer.fitsnap) flush_dict_and_set_new_keyword() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog method) FORCES_KEY (in module orchestrator.utils.data_standard) FORCES_WEIGHTS_KEY (in module orchestrator.utils.data_standard) format_walltime() (orchestrator.workflow.workflow_base.HPCWorkflow static method)

G

generate_batch_file() (orchestrator.workflow.workflow_base.HPCWorkflow method) generate_dataset_name() (orchestrator.storage.storage_base.Storage method) generate_job_preamble() (orchestrator.workflow.lsf.LSFWF method) (orchestrator.workflow.slurm.SlurmWF method) (orchestrator.workflow.slurm_to_lsf.SlurmtoLSFWF method) generate_new_kim_id() (orchestrator.potential.potential_base.Potential method) get() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog method) get_aiida_daemon_client() (orchestrator.workflow.aiida.AiidaWF method) get_all_statuses() (orchestrator.workflow.workflow_base.Workflow method) get_attached_metadata() (orchestrator.workflow.workflow_base.Workflow method) get_batched_run_command() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase method) (orchestrator.computer.score.score_base.ScoreBase method) get_calc_id_from_data_source_tag() (orchestrator.oracle.oracle_base.Oracle static method) get_colabfit_property_definition() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.kliff.KLIFFDescriptor method) (orchestrator.computer.descriptor.quests.QUESTSDescriptor method) (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore method) (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore method) (orchestrator.computer.score.ltau.LTAUForcesUQScore method) (orchestrator.computer.score.quests.QUESTSDeltaEntropyScore method) (orchestrator.computer.score.quests.QUESTSDiversityScore method) (orchestrator.computer.score.quests.QUESTSEfficiencyScore method) get_colabfit_property_map() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.kliff.KLIFFDescriptor method) (orchestrator.computer.descriptor.quests.QUESTSDescriptor method) (orchestrator.computer.score.ltau.LTAUForcesUQScore method) (orchestrator.computer.score.quests.QUESTSDeltaEntropyScore method) get_data() (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method) get_dataset_input_parameters() (orchestrator.storage.colabfit.ColabfitStorage method) get_dataset_name_from_id() (orchestrator.storage.colabfit.ColabfitStorage method) get_dataset_property_map() (orchestrator.storage.colabfit.ColabfitStorage method) get_hyperparameters() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method)

get_init_configs_from_path() (orchestrator.simulator.simulator_base.Simulator method) get_job_path() (orchestrator.workflow.aiida.AiidaWF static method) (orchestrator.workflow.workflow_base.Workflow method) get_job_status() (orchestrator.workflow.workflow_base.Workflow method) get_keywords() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog method) get_metadata() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method) get_num_partial_logs() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog method) get_parameters() (orchestrator.oracle.vasp.VaspOracle method) get_params() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method) get_potential_files() (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method) get_property_definitions() (orchestrator.storage.colabfit.ColabfitStorage method) get_pw_parameters() (orchestrator.oracle.espresso.EspressoOracle method) get_relax_type() (orchestrator.oracle.aiida.espresso.AiidaEspressoOracle method) get_run_command() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase method) (orchestrator.computer.score.score_base.ScoreBase method) (orchestrator.oracle.espresso.EspressoOracle method) (orchestrator.oracle.kim.KIMOracle method) (orchestrator.oracle.lammps.LAMMPSOracle method) (orchestrator.oracle.oracle_base.Oracle method) (orchestrator.oracle.vasp.VaspOracle method) (orchestrator.simulator.lammps.LAMMPSSimulator method) (orchestrator.simulator.simulator_base.Simulator method)

H

HPCWorkflow (class in orchestrator.workflow.workflow_base)

I

identify_novel_environments() (orchestrator.augmentor.augmentor_base.Augmentor method) IMPORTANCE (orchestrator.computer.score.score_base.ScoreQuantity attribute) init_and_validate_module_type() (in module orchestrator.utils.setup_input) init_args_file_name (orchestrator.computer.descriptor.descriptor_base.DescriptorBase attribute) (orchestrator.computer.score.score_base.ScoreBase attribute) init_args_subdir (orchestrator.computer.descriptor.descriptor_base.DescriptorBase attribute) (orchestrator.computer.score.score_base.ScoreBase attribute)

inspect_configs() (in module orchestrator.utils.data_utils) install_potential_in_kim_api() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.potential_base.Potential method) iterative_fps_prune() (orchestrator.augmentor.augmentor_base.Augmentor method)

J

job_done_file_present() (orchestrator.workflow.workflow_base.Workflow method)

JobStatus (class in orchestrator.workflow.workflow_base)

K

KIMOracle (class in orchestrator.oracle.kim) KIMPotential (class in orchestrator.potential.kim) KIMRun (class in orchestrator.target_property.kimrun)

KliffBPPotential (class in orchestrator.potential.dnn) KLIFFDescriptor (class in orchestrator.computer.descriptor.kliff) KLIFFTrainer (class in orchestrator.trainer.kliff.kliff)

L

LAMMPSKIMOracle (class in orchestrator.oracle.lammps) LAMMPSOracle (class in orchestrator.oracle.lammps) LAMMPSSimulator (class in orchestrator.simulator.lammps) LAMMPSSnapOracle (class in orchestrator.oracle.lammps) list_data() (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method) list_modules() (orchestrator.utils.module_factory.ModuleBuilder method) (orchestrator.utils.module_factory.ModuleFactory method) list_saved_potentials() (orchestrator.potential.potential_base.Potential static method) load_from_submitted_training() (orchestrator.trainer.chimes.ChIMESTrainer method) (orchestrator.trainer.fitsnap.FitSnapTrainer method) (orchestrator.trainer.kliff.kliff_dunn_trainer.DUNNTrainer method) (orchestrator.trainer.kliff.kliff_parametric_trainer.ParametricModelTrainer method) (orchestrator.trainer.trainer_base.Trainer method)

load_potential() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method) (orchestrator.simulator.lammps.LAMMPSSimulator method) (orchestrator.simulator.simulator_base.Simulator method) LocalStorage (class in orchestrator.storage.local) LocalWF (class in orchestrator.workflow.local) LSFWF (class in orchestrator.workflow.lsf) LTAUForcesUQScore (class in orchestrator.computer.score.ltau)

M

make_path() (orchestrator.workflow.workflow_base.Workflow method) make_path_base() (orchestrator.workflow.workflow_base.Workflow method) MeltingPoint (class in orchestrator.target_property.melting_point) METADATA_KEY (in module orchestrator.utils.data_standard) ModelScore (class in orchestrator.computer.score.score_base) module orchestrator.augmentor.augmentor_base orchestrator.computer.computer_base orchestrator.computer.descriptor.descriptor_base orchestrator.computer.descriptor.kliff orchestrator.computer.descriptor.quests orchestrator.computer.score.fim.fim_matching orchestrator.computer.score.fim.fim_property orchestrator.computer.score.fim.fim_training_set orchestrator.computer.score.ltau orchestrator.computer.score.quests orchestrator.computer.score.score_base orchestrator.oracle.aiida.espresso orchestrator.oracle.aiida.vasp orchestrator.oracle.espresso orchestrator.oracle.factory orchestrator.oracle.kim orchestrator.oracle.oracle_base orchestrator.oracle.vasp orchestrator.potential.chimes orchestrator.potential.dnn orchestrator.potential.factory orchestrator.potential.fitsnap orchestrator.potential.kim orchestrator.potential.potential_base orchestrator.simulator.factory orchestrator.simulator.lammps orchestrator.simulator.simulator_base orchestrator.storage.colabfit orchestrator.storage.factory orchestrator.storage.local orchestrator.target_property.analysis.elastic_constants_analysis orchestrator.target_property.property_base orchestrator.trainer.factory orchestrator.trainer.trainer_base orchestrator.utils.data_standard orchestrator.utils.data_utils orchestrator.utils.recorder orchestrator.utils.restart orchestrator.utils.setup_input orchestrator.utils.templates orchestrator.workflow.factory orchestrator.workflow.local

ModuleBuilder (class in orchestrator.utils.module_factory) ModuleFactory (class in orchestrator.utils.module_factory)

N

new_dataset() (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method)

O

Oracle (class in orchestrator.oracle.oracle_base) oracle_builder (in module orchestrator.oracle.factory) oracle_factory (in module orchestrator.oracle.factory) OracleBuilder (class in orchestrator.oracle.factory) orchestrator.augmentor.augmentor_base module orchestrator.computer.computer_base module orchestrator.computer.descriptor.descriptor_base module orchestrator.computer.descriptor.kliff module orchestrator.computer.descriptor.quests module orchestrator.computer.score.fim.fim_matching module orchestrator.computer.score.fim.fim_property module orchestrator.computer.score.fim.fim_training_set module orchestrator.computer.score.ltau module orchestrator.computer.score.quests module orchestrator.computer.score.score_base module orchestrator.oracle.aiida.espresso module orchestrator.oracle.aiida.vasp module orchestrator.oracle.espresso module orchestrator.oracle.factory module orchestrator.oracle.kim module orchestrator.oracle.oracle_base module orchestrator.oracle.vasp module orchestrator.potential.chimes module orchestrator.potential.dnn module orchestrator.potential.factory module orchestrator.potential.fitsnap module orchestrator.potential.kim module

orchestrator.potential.potential_base module orchestrator.simulator.factory module orchestrator.simulator.lammps module orchestrator.simulator.simulator_base module orchestrator.storage.colabfit module orchestrator.storage.factory module orchestrator.storage.local module orchestrator.target_property.analysis.elastic_constants_analysis module orchestrator.target_property.property_base module orchestrator.trainer.factory module orchestrator.trainer.trainer_base module orchestrator.utils.data_standard module orchestrator.utils.data_utils module orchestrator.utils.recorder module orchestrator.utils.restart module orchestrator.utils.setup_input module orchestrator.utils.templates module orchestrator.workflow.factory module orchestrator.workflow.local module output_file_name (orchestrator.computer.score.score_base.DatasetScore attribute) (orchestrator.computer.score.score_base.ModelScore attribute) (orchestrator.computer.score.score_base.ScoreBase attribute) OUTPUT_KEY (orchestrator.computer.computer_base.Computer attribute) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase attribute) (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore attribute) (orchestrator.computer.score.fim.fim_property.FIMPropertyScore attribute) (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore attribute) (orchestrator.computer.score.ltau.LTAUForcesUQScore attribute) (orchestrator.computer.score.quests.QUESTSDeltaEntropyScore attribute) (orchestrator.computer.score.quests.QUESTSDiversityScore attribute) (orchestrator.computer.score.quests.QUESTSEfficiencyScore attribute) (orchestrator.computer.score.score_base.ScoreBase attribute)

P

ParametricModelTrainer (class in orchestrator.trainer.kliff.kliff_parametric_trainer) parse_for_storage() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase method) (orchestrator.computer.score.score_base.AtomCenteredScore method) (orchestrator.computer.score.score_base.ConfigurationScore method) (orchestrator.computer.score.score_base.DatasetScore method) (orchestrator.computer.score.score_base.ModelScore method) (orchestrator.oracle.aiida.espresso.AiidaEspressoOracle method) (orchestrator.oracle.aiida.vasp.AiidaVaspOracle method) (orchestrator.oracle.espresso.EspressoOracle method) (orchestrator.oracle.kim.KIMOracle method) (orchestrator.oracle.lammps.LAMMPSKIMOracle method) (orchestrator.oracle.lammps.LAMMPSSnapOracle method) (orchestrator.oracle.oracle_base.Oracle method) (orchestrator.oracle.vasp.VaspOracle method) (orchestrator.simulator.lammps.LAMMPSSimulator method) (orchestrator.simulator.simulator_base.Simulator method)

Potential (class in orchestrator.potential.potential_base) potential_builder (in module orchestrator.potential.factory) potential_factory (in module orchestrator.potential.factory) PotentialBuilder (class in orchestrator.potential.factory) property_output_dir (orchestrator.computer.score.fim.fim_property.FIMPropertyScore attribute)

Q

QUESTSDeltaEntropyScore (class in orchestrator.computer.score.quests) QUESTSDescriptor (class in orchestrator.computer.descriptor.quests)

QUESTSDiversityScore (class in orchestrator.computer.score.quests) QUESTSEfficiencyScore (class in orchestrator.computer.score.quests)

R

read_checkpoint_file() (orchestrator.utils.restart.Restart method) read_data() (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) (orchestrator.computer.score.score_base.ModelScore method) (orchestrator.computer.score.score_base.ScoreBase method) read_file_to_dict() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog method) read_input() (in module orchestrator.utils.setup_input) read_job_dict() (orchestrator.workflow.workflow_base.Workflow method) Recorder (class in orchestrator.utils.recorder) replace() (orchestrator.utils.templates.Templates method) required_args_dict (in module orchestrator.utils.setup_input) Restart (class in orchestrator.utils.restart) restart_augmentor() (orchestrator.augmentor.augmentor_base.Augmentor method) restart_potential() (orchestrator.potential.chimes.ChIMESPotential method) (orchestrator.potential.dnn.KliffBPPotential method) (orchestrator.potential.fitsnap.FitSnapPotential method) (orchestrator.potential.kim.KIMPotential method) (orchestrator.potential.potential_base.Potential method) restart_property() (orchestrator.target_property.elastic_constants.ElasticConstants method) (orchestrator.target_property.kimrun.KIMRun method) (orchestrator.target_property.melting_point.MeltingPoint method) (orchestrator.target_property.property_base.TargetProperty method)

restart_trainer() (orchestrator.trainer.chimes.ChIMESTrainer method) (orchestrator.trainer.fitsnap.FitSnapTrainer method) (orchestrator.trainer.kliff.kliff_dunn_trainer.DUNNTrainer method) (orchestrator.trainer.kliff.kliff_parametric_trainer.ParametricModelTrainer method) (orchestrator.trainer.trainer_base.Trainer method) restart_workflow() (orchestrator.workflow.aiida.AiidaWF method) (orchestrator.workflow.local.LocalWF method) (orchestrator.workflow.workflow_base.HPCWorkflow method) (orchestrator.workflow.workflow_base.Workflow method) restarter (in module orchestrator.utils.restart) run() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase method) (orchestrator.computer.score.score_base.DatasetScore method) (orchestrator.computer.score.score_base.ScoreBase method) (orchestrator.oracle.oracle_base.Oracle method) (orchestrator.simulator.simulator_base.Simulator method) ry_to_metal_units() (orchestrator.oracle.espresso.EspressoOracle method)

S

sample_configs() (orchestrator.target_property.melting_point.MeltingPoint static method) save_configurations() (orchestrator.simulator.simulator_base.Simulator method) (orchestrator.target_property.elastic_constants.ElasticConstants method) (orchestrator.target_property.kimrun.KIMRun method) (orchestrator.target_property.melting_point.MeltingPoint method) save_job_dict() (orchestrator.workflow.workflow_base.Workflow method) save_labeled_configs() (orchestrator.computer.computer_base.Computer method) (orchestrator.oracle.oracle_base.Oracle method) save_potential_files() (orchestrator.potential.potential_base.Potential method) save_results() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.AtomCenteredDescriptor method) (orchestrator.computer.descriptor.descriptor_base.ConfigurationDescriptor method) (orchestrator.computer.score.score_base.AtomCenteredScore method) (orchestrator.computer.score.score_base.ConfigurationScore method) (orchestrator.computer.score.score_base.DatasetScore method) (orchestrator.computer.score.score_base.ModelScore method) score_and_extract_subcells() (orchestrator.augmentor.augmentor_base.Augmentor method) ScoreBase (class in orchestrator.computer.score.score_base) ScoreQuantity (class in orchestrator.computer.score.score_base) script_file_name (orchestrator.computer.descriptor.descriptor_base.DescriptorBase attribute) (orchestrator.computer.score.score_base.ScoreBase attribute) select_module() (orchestrator.utils.module_factory.ModuleFactory method) SELECTION_MASK_KEY (in module orchestrator.utils.data_standard) SENSITIVITY (orchestrator.computer.score.score_base.ScoreQuantity attribute) set_default_property_map() (orchestrator.storage.colabfit.ColabfitStorage method) set_params() (orchestrator.potential.kim.KIMPotential method) set_property_map() (orchestrator.storage.colabfit.ColabfitStorage method) setup_orch_modules() (in module orchestrator.utils.setup_input) setup_problem() (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore method) setup_tables() (orchestrator.storage.colabfit.ColabfitStorage method) simple_prune_dataset() (orchestrator.augmentor.augmentor_base.Augmentor method) Simulator (class in orchestrator.simulator.simulator_base) simulator_builder (in module orchestrator.simulator.factory)

SimulatorBuilder (class in orchestrator.simulator.factory) SlurmtoLSFWF (class in orchestrator.workflow.slurm_to_lsf) SlurmWF (class in orchestrator.workflow.slurm) sort_configurations() (orchestrator.storage.colabfit.ColabfitStorage static method) Storage (class in orchestrator.storage.storage_base) storage_builder (in module orchestrator.storage.factory) storage_factory (in module orchestrator.storage.factory) StorageBuilder (class in orchestrator.storage.factory) STRESS_KEY (in module orchestrator.utils.data_standard) submit_job() (orchestrator.workflow.aiida.AiidaWF method) (orchestrator.workflow.local.LocalWF method) (orchestrator.workflow.lsf.LSFWF method) (orchestrator.workflow.slurm.SlurmWF method) (orchestrator.workflow.slurm_to_lsf.SlurmtoLSFWF method) (orchestrator.workflow.workflow_base.Workflow method) submit_train() (orchestrator.trainer.chimes.ChIMESTrainer method) (orchestrator.trainer.fitsnap.FitSnapTrainer method) (orchestrator.trainer.kliff.kliff.KLIFFTrainer method) (orchestrator.trainer.kliff.kliff_dunn_trainer.DUNNTrainer method) (orchestrator.trainer.kliff.kliff_parametric_trainer.ParametricModelTrainer method) (orchestrator.trainer.trainer_base.Trainer method) supported_descriptor_types (orchestrator.computer.descriptor.kliff.KLIFFDescriptor attribute) supported_modules (in module orchestrator.utils.setup_input) supported_potential_type (orchestrator.computer.score.fim.fim_property.FIMPropertyScore attribute) (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore attribute) supported_score_quantities (orchestrator.computer.score.fim.fim_matching.FIMMatchingScore attribute) (orchestrator.computer.score.fim.fim_property.FIMPropertyScore attribute) (orchestrator.computer.score.fim.fim_training_set.FIMTrainingSetScore attribute) (orchestrator.computer.score.ltau.LTAUForcesUQScore attribute) (orchestrator.computer.score.quests.QUESTSDeltaEntropyScore attribute) (orchestrator.computer.score.quests.QUESTSDiversityScore attribute) (orchestrator.computer.score.quests.QUESTSEfficiencyScore attribute) suppported_score_quantities (orchestrator.computer.score.score_base.ScoreBase attribute)

T

TargetProperty (class in orchestrator.target_property.property_base) Templates (class in orchestrator.utils.templates) to_exdir_group() (orchestrator.target_property.analysis.analyze_log.AnalyzeLammpsLog method) train() (orchestrator.trainer.chimes.ChIMESTrainer method) (orchestrator.trainer.fitsnap.FitSnapTrainer method) (orchestrator.trainer.kliff.kliff.KLIFFTrainer method) (orchestrator.trainer.kliff.kliff_dunn_trainer.DUNNTrainer method) (orchestrator.trainer.kliff.kliff_parametric_trainer.ParametricModelTrainer method) (orchestrator.trainer.trainer_base.Trainer method)

Trainer (class in orchestrator.trainer.trainer_base) trainer_builder (in module orchestrator.trainer.factory) trainer_factory (in module orchestrator.trainer.factory) TrainerBuilder (class in orchestrator.trainer.factory) translate_universal_parameters() (orchestrator.oracle.aiida.espresso.AiidaEspressoOracle static method) (orchestrator.oracle.aiida.vasp.AiidaVaspOracle static method) (orchestrator.oracle.espresso.EspressoOracle method) (orchestrator.oracle.vasp.VaspOracle static method)

U

UNCERTAINTY (orchestrator.computer.score.score_base.ScoreQuantity attribute) uninstall_potential_from_kim_api() (orchestrator.potential.potential_base.Potential method) update_data() (orchestrator.storage.colabfit.ColabfitStorage method) (orchestrator.storage.local.LocalStorage method) (orchestrator.storage.storage_base.Storage method)

update_job_status() (orchestrator.workflow.aiida.AiidaWF method) (orchestrator.workflow.lsf.LSFWF method) (orchestrator.workflow.slurm.SlurmWF method) (orchestrator.workflow.slurm_to_lsf.SlurmtoLSFWF method) update_property_definition() (orchestrator.storage.colabfit.ColabfitStorage method)

V

VaspOracle (class in orchestrator.oracle.vasp)

W

Workflow (class in orchestrator.workflow.workflow_base) workflow_builder (in module orchestrator.workflow.factory) workflow_factory (in module orchestrator.workflow.factory) WorkflowBuilder (class in orchestrator.workflow.factory) write_atomic_positions() (orchestrator.oracle.espresso.EspressoOracle method) write_cell() (orchestrator.oracle.espresso.EspressoOracle method) write_checkpoint_file() (orchestrator.utils.restart.Restart method) write_data() (orchestrator.computer.score.fim.fim_property.FIMPropertyScore method) (orchestrator.computer.score.score_base.ModelScore method) (orchestrator.computer.score.score_base.ScoreBase method) write_initial_config() (orchestrator.simulator.lammps.LAMMPSSimulator method) (orchestrator.simulator.simulator_base.Simulator method)

write_input() (orchestrator.computer.computer_base.Computer method) (orchestrator.computer.descriptor.descriptor_base.DescriptorBase method) (orchestrator.computer.score.score_base.ScoreBase method) (orchestrator.oracle.espresso.EspressoOracle method) (orchestrator.oracle.kim.KIMOracle method) (orchestrator.oracle.lammps.LAMMPSKIMOracle method) (orchestrator.oracle.lammps.LAMMPSOracle method) (orchestrator.oracle.lammps.LAMMPSSnapOracle method) (orchestrator.oracle.oracle_base.Oracle method) (orchestrator.oracle.vasp.VaspOracle method) (orchestrator.simulator.lammps.LAMMPSSimulator method) (orchestrator.simulator.simulator_base.Simulator method)