Index

A

add_task() (parsl_task_queue method) alframework module alframework.builders module alframework.builders.builders module alframework.builders.moltensalt_builder module alframework.builders.reactive_builder module alframework.ml_interfaces module alframework.ml_interfaces.hippynn_interface module alframework.ml_interfaces.neurochem_interface module alframework.parsl_resource_configs module alframework.parsl_resource_configs.chicoma module alframework.parsl_resource_configs.darwin module alframework.qm_interfaces module alframework.qm_interfaces.ase_calculator_interface module alframework.qm_interfaces.orca5_interface module

alframework.qm_interfaces.vaspase_interface module alframework.samplers module alframework.samplers.ASE_ensemble_constructor module alframework.samplers.ml_driven_md_sampling module alframework.samplers.mlmd_sampling module alframework.samplers.reactive_sampler module alframework.tools module alframework.tools.molecules_class module alframework.tools.plotting module alframework.tools.pyanitools module alframework.tools.tools module analysis_plot() (in module alframework.tools.plotting) anidataloader (class in alframework.tools.pyanitools) annealing_schedule() (in module alframework.tools.tools) append_atoms() (MoleculesObject method) atomic_system_builder() (in module alframework.builders.builders) (in module alframework.builders.moltensalt_builder) atomic_system_task() (in module alframework.builders.builders)

B

build_ANI_info() (in module alframework.tools.tools)

build_input_dict() (in module alframework.tools.tools)

C

calculate() (MLMD_calculator method) (Well_Potential method) check_convergence() (MoleculesObject method) check_normal_termination() (orcaGenerator method) check_stored_results() (MoleculesObject method) cleanup() (anidataloader method) (datapacker method)

compare_chemical_composition() (in module alframework.tools.molecules_class) compute_empirical_formula() (in module alframework.tools.tools) condensed_phase_builder() (in module alframework.builders.builders) construct_simulation_box() (in module alframework.builders.builders) (in module alframework.builders.moltensalt_builder) create_atomic_system() (in module alframework.builders.builders) (in module alframework.builders.moltensalt_builder)

D

datapacker (class in alframework.tools.pyanitools)

dimer_sampler() (in module alframework.samplers.reactive_sampler)

F

find_empty_directory() (in module alframework.tools.tools)

G

get_atoms() (MoleculesObject method) get_completed_number() (parsl_task_queue method) get_data() (anidataloader method) get_exec_done_number() (parsl_task_queue method) get_failed_number() (parsl_task_queue method) get_group_list() (anidataloader method) get_magmom() (VASPGenerator method) get_metadata() (MoleculesObject method)

get_moleculeid() (MoleculesObject method) get_number() (parsl_task_queue method) get_queued_number() (parsl_task_queue method) get_results() (MoleculesObject method) get_running_number() (parsl_task_queue method) get_system_signature() (MoleculesObject method) get_task_results() (parsl_task_queue method) get_task_status() (parsl_task_queue method) group_size() (anidataloader method)

H

h5py_dataset_iterator() (anidataloader method)

HIPNN_ASE_calculator() (in module alframework.ml_interfaces.hippynn_interface) HIPNN_ASE_load_ensemble() (in module alframework.ml_interfaces.hippynn_interface)

I

iter_group() (anidataloader method)

L

load_config_file() (in module alframework.tools.tools) load_module_from_config() (in module alframework.tools.tools)

load_module_from_string() (in module alframework.tools.tools) load_reactive_task() (in module alframework.builders.reactive_builder)

M

MLMD_calculator (class in alframework.samplers.ASE_ensemble_constructor) mlmd_sampling() (in module alframework.samplers.mlmd_sampling) module alframework alframework.builders alframework.builders.builders alframework.builders.moltensalt_builder alframework.builders.reactive_builder alframework.ml_interfaces alframework.ml_interfaces.hippynn_interface alframework.ml_interfaces.neurochem_interface alframework.parsl_resource_configs alframework.parsl_resource_configs.chicoma alframework.parsl_resource_configs.darwin alframework.qm_interfaces alframework.qm_interfaces.ase_calculator_interface alframework.qm_interfaces.orca5_interface alframework.qm_interfaces.vaspase_interface alframework.samplers alframework.samplers.ASE_ensemble_constructor alframework.samplers.ml_driven_md_sampling alframework.samplers.mlmd_sampling alframework.samplers.reactive_sampler alframework.tools alframework.tools.molecules_class alframework.tools.plotting alframework.tools.pyanitools alframework.tools.tools

moldyn_sampler() (in module alframework.samplers.ml_driven_md_sampling) MoleculesObject (class in alframework.tools.molecules_class)

N

neb_sampler() (in module alframework.samplers.reactive_sampler)

NeuroChemCalculator() (in module alframework.ml_interfaces.neurochem_interface) NeuroChemTrainer (class in alframework.ml_interfaces.neurochem_interface)

O

orcaGenerator (class in alframework.qm_interfaces.orca5_interface)

P

parse_output() (orcaGenerator method) parsl_task_queue (class in alframework.tools.tools)

print_status() (parsl_task_queue method) PY_VERSION (in module alframework.tools.pyanitools)

R

random_rotation_matrix() (in module alframework.tools.tools)

readMolFiles() (in module alframework.builders.builders)

S

SCFConvergenceFailure set_converged_flag() (MoleculesObject method) simple_cfg_loader_task() (in module alframework.builders.builders) simple_condensed_phase_builder_task() (in module alframework.builders.builders) simple_multi_condensed_phase_builder_task() (in module alframework.builders.builders) single_point() (orcaGenerator method) (VASPGenerator method)

size() (anidataloader method) store_current_data() (in module alframework.tools.tools) store_data() (datapacker method) store_results() (MoleculesObject method) system_checker() (in module alframework.tools.tools)

T

test_atomic_system() (in module alframework.builders.moltensalt_builder) test_distances() (in module alframework.builders.moltensalt_builder) TiAl_builder_task() (in module alframework.builders.builders) to_mic() (in module alframework.builders.builders) (in module alframework.builders.moltensalt_builder)

train_HIPNN_model() (in module alframework.ml_interfaces.hippynn_interface) train_HIPNN_model_wrapper() (in module alframework.ml_interfaces.hippynn_interface) train_models() (NeuroChemTrainer method)

U

update_atoms() (MoleculesObject method)

update_metadata() (MoleculesObject method)

V

VASPGenerator (class in alframework.qm_interfaces.vaspase_interface)

W

Well_Potential (class in alframework.samplers.ASE_ensemble_constructor)

write_orca_input() (orcaGenerator method)