Index

A

auto_register_configs() (in module parsl_configs.parsl_config_registry)

C

CGCNN_EXECUTOR_LABEL (in module parsl_configs.parsl_executors_labels) CgcnnStep (class in workflows.steps) cmd_calculate_ehul() (in module parsl_tasks.ehull) cmd_cgcnn_prediction() (in module parsl_tasks.cgcnn) cmd_fused_vasp_calc() (in module parsl_tasks.dft_optimization)

cmd_vasp_hull() (in module parsl_tasks.hull) CONFIG_HELP_MSG (tools.config_manager.ConfigManager attribute) ConfigManager (class in tools.config_manager) configure() (tools.logging_config.ExaAmdLogger method) critical() (tools.logging_config.ExaAmdLogger method)

D

debug() (tools.logging_config.ExaAmdLogger method)

E

EHULL_ML_PARALLEL_EXECUTOR_LABEL (in module parsl_configs.parsl_executors_labels) EhullMLParallel (class in workflows.steps)

error() (tools.logging_config.ExaAmdLogger method) ExaAmdLogger (class in tools.logging_config)

G

GENERATE_EXECUTOR_LABEL (in module parsl_configs.parsl_executors_labels) GenerateStructuresStep (class in workflows.steps)

get_json_config() (tools.config_manager.ConfigManager method) get_parsl_config() (in module parsl_configs.parsl_config_registry) get_vasp_hull() (in module tools.post_processing)

H

HELP_DESCRIPTION (tools.config_manager.ConfigManager attribute)

I

info() (tools.logging_config.ExaAmdLogger method)

L

LEVEL_MAP (tools.logging_config.ExaAmdLogger attribute)

M

MLIP_RELAXATION_EXECUTOR_LABEL (in module parsl_configs.parsl_executors_labels) MLIPRelaxationStep (class in workflows.steps)

module parsl_configs.parsl_config_registry parsl_configs.parsl_executors_labels

N

not_finished() (workflows.steps.CgcnnStep method) (workflows.steps.EhullMLParallel method) (workflows.steps.GenerateStructuresStep method) (workflows.steps.MLIPRelaxationStep method) (workflows.steps.PostProcessingStep method) (workflows.steps.SelectStructuresStep method) (workflows.steps.Step method) (workflows.steps.VaspCalculationsStep method)

O

OPTIONAL_PARAMS (tools.config_manager.ConfigManager attribute)

P

parsl_configs.parsl_config_registry module parsl_configs.parsl_executors_labels module

PerlmutterConfig (class in parsl_configs.perlmutter) plot_convex_hull_quaternary() (in module parsl_tasks.convex_hull) plot_convex_hull_ternary() (in module parsl_tasks.convex_hull) POSTPROCESSING_LABEL (in module parsl_configs.parsl_executors_labels) PostProcessingStep (class in workflows.steps)

R

register_parsl_config() (in module parsl_configs.parsl_config_registry) REQUIRED_PARAMS (tools.config_manager.ConfigManager attribute) run() (workflows.steps.CgcnnStep method) (workflows.steps.EhullMLParallel method) (workflows.steps.GenerateStructuresStep method) (workflows.steps.MLIPRelaxationStep method) (workflows.steps.PostProcessingStep method) (workflows.steps.SelectStructuresStep method) (workflows.steps.Step method) (workflows.steps.VaspCalculationsStep method)

run_gen_structures() (in module parsl_tasks.gen_structures) run_select_structures() (in module parsl_tasks.select_structures)

S

SELECT_EXECUTOR_LABEL (in module parsl_configs.parsl_executors_labels) SelectStructuresStep (class in workflows.steps)

setup_vasp_calculations() (tools.config_manager.ConfigManager method) Step (class in workflows.steps)

V

VASP_EXECUTOR_LABEL (in module parsl_configs.parsl_executors_labels)

VaspCalculationsStep (class in workflows.steps)

W

warning() (tools.logging_config.ExaAmdLogger method)