Index

_

__init__() (Auto3D.config.Auto3DOptions method) (Auto3D.config.NNPModel method) (Auto3D.config.OptimizationConfig method) (Auto3D.isomers.IsomerEngineFactory method) (Auto3D.model_factory.ModelFactory method)

A

allow_tf32 (Auto3D.config.Auto3DOptions attribute) Auto3DError

Auto3DOptions (class in Auto3D.config) available_engines() (Auto3D.isomers.IsomerEngineFactory class method) available_models() (Auto3D.model_factory.ModelFactory class method)

B

batchsize_atoms (Auto3D.config.Auto3DOptions attribute) (Auto3D.config.OptimizationConfig attribute)

C

calc_spe() (in module Auto3D.SPE) calc_thermo() (in module Auto3D.ASE.thermo) capacity (Auto3D.config.Auto3DOptions attribute) clear_cache() (Auto3D.model_factory.ModelFactory class method) ConfigurationError convergence_threshold (Auto3D.config.Auto3DOptions attribute) (Auto3D.config.OptimizationConfig attribute)

ConvergenceError coord_pad (Auto3D.config.NNPModel attribute), [1] create() (Auto3D.isomers.IsomerEngineFactory class method) (Auto3D.model_factory.ModelFactory class method) create_model() (in module Auto3D.model_factory)

D

DependencyError

E

energy_patience (Auto3D.config.OptimizationConfig attribute) energy_tol (Auto3D.config.OptimizationConfig attribute)

enumerate_isomer (Auto3D.config.Auto3DOptions attribute) enumerate_tautomer (Auto3D.config.Auto3DOptions attribute)

F

FileFormatError

forward() (Auto3D.config.NNPModel method)

G

get() (Auto3D.config.Auto3DOptions method) get_cache_info() (Auto3D.model_factory.ModelFactory class method) get_device() (in module Auto3D.model_factory)

get_stable_tautomers() (in module Auto3D.tautomer) gpu_idx (Auto3D.config.Auto3DOptions attribute) GPUError

I

InputValidationError isomer_engine (Auto3D.config.Auto3DOptions attribute)

IsomerEngineFactory (class in Auto3D.isomers) IsomerEnumerationError items() (Auto3D.config.Auto3DOptions method)

J

job_name (Auto3D.config.Auto3DOptions attribute)

K

k (Auto3D.config.Auto3DOptions attribute)

keys() (Auto3D.config.Auto3DOptions method)

M

main() (in module Auto3D.auto3D) max_confs (Auto3D.config.Auto3DOptions attribute) memory (Auto3D.config.Auto3DOptions attribute) mode_oe (Auto3D.config.Auto3DOptions attribute)

ModelError ModelFactory (class in Auto3D.model_factory) ModelLoadError ModelNotFoundError mpi_np (Auto3D.config.Auto3DOptions attribute)

N

NNPModel (class in Auto3D.config)

NumericalError

O

opt_geometry() (in module Auto3D.ASE.geometry) opt_steps (Auto3D.config.Auto3DOptions attribute) (Auto3D.config.OptimizationConfig attribute)

OptimizationConfig (class in Auto3D.config) OptimizationError optimizing_engine (Auto3D.config.Auto3DOptions attribute)

P

path (Auto3D.config.Auto3DOptions attribute) patience (Auto3D.config.Auto3DOptions attribute) (Auto3D.config.OptimizationConfig attribute)

pKaNorm (Auto3D.config.Auto3DOptions attribute)

S

select_tautomers() (in module Auto3D.tautomer)

smiles2mols() (in module Auto3D.auto3D) species_pad (Auto3D.config.NNPModel attribute), [1]

T

tauto_engine (Auto3D.config.Auto3DOptions attribute) TautomerEnumerationError

threshold (Auto3D.config.Auto3DOptions attribute) to_dict() (Auto3D.config.OptimizationConfig method) to_optimization_config() (Auto3D.config.Auto3DOptions method)

U

use_gpu (Auto3D.config.Auto3DOptions attribute)

V

verbose (Auto3D.config.Auto3DOptions attribute)

W

window (Auto3D.config.Auto3DOptions attribute)