Auto3D
3.0
Installation
Usage
Tutorial: Getting optimized conformers and energies
SPE calculation
Geometry optimization
Thermodynamics
Tautomers tutorial
API Reference
Citation
Auto3D
Index
Index
_
|
A
|
B
|
C
|
E
|
F
|
G
|
I
|
J
|
K
|
M
|
N
|
O
|
P
|
S
|
T
|
U
|
V
|
W
_
__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)
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)
convergence_threshold (Auto3D.config.Auto3DOptions attribute)
(Auto3D.config.OptimizationConfig attribute)
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)
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
forward() (Auto3D.config.NNPModel method)
G
get() (Auto3D.config.Auto3DOptions method)
get_cache_info() (Auto3D.model_factory.ModelFactory class method)
gpu_idx (Auto3D.config.Auto3DOptions attribute)
I
isomer_engine (Auto3D.config.Auto3DOptions attribute)
IsomerEngineFactory (class in Auto3D.isomers)
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)
ModelFactory (class in Auto3D.model_factory)
mpi_np (Auto3D.config.Auto3DOptions attribute)
N
NNPModel (class in Auto3D.config)
O
opt_geometry() (in module Auto3D.ASE.geometry)
opt_steps (Auto3D.config.Auto3DOptions attribute)
(Auto3D.config.OptimizationConfig attribute)
OptimizationConfig (class in Auto3D.config)
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
smiles2mols() (in module Auto3D.auto3D)
species_pad (Auto3D.config.NNPModel attribute)
,
[1]
T
tauto_engine (Auto3D.config.Auto3DOptions attribute)
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)