Index

A

atomate2 module atomate2.turbomole module, [1] atomate2.turbomole.custodian module atomate2.turbomole.custodian.jobs module atomate2.turbomole.custodian.validators module atomate2.turbomole.flows module atomate2.turbomole.flows.core module atomate2.turbomole.jobs module atomate2.turbomole.jobs.base module

atomate2.turbomole.jobs.core module atomate2.turbomole.schemas module atomate2.turbomole.schemas.calc_types module atomate2.turbomole.schemas.calculation module atomate2.turbomole.schemas.task module atomate2.turbomole.sets module atomate2.turbomole.sets.base module atomate2.turbomole.sets.core module atomate2.turbomole.utils module author (atomate2.turbomole.schemas.task.TaskDocument attribute)

B

bandgap (atomate2.turbomole.schemas.calculation.CalculationOutput attribute)

BaseTurbomoleInputGenerator (class in atomate2.turbomole.sets.base) BaseTurbomoleMaker (class in atomate2.turbomole.jobs.base)

C

calc_type (atomate2.turbomole.schemas.calculation.Calculation attribute) calcs_reversed (atomate2.turbomole.schemas.task.TaskDocument attribute) CalcType (class in atomate2.turbomole.schemas.calc_types) cbm (atomate2.turbomole.schemas.calculation.CalculationOutput attribute) check() (atomate2.turbomole.custodian.validators.JobexGeoOptConvergedValidator method) (atomate2.turbomole.custodian.validators.NormalEndValidator method) (atomate2.turbomole.custodian.validators.ScfConvergedValidator method)

check_periodicity_consistence() (in module atomate2.turbomole.flows.core) command_options (atomate2.turbomole.jobs.base.BaseTurbomoleMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) completed_at (atomate2.turbomole.schemas.calculation.Calculation attribute) (atomate2.turbomole.schemas.task.DefineTaskDocument attribute) (atomate2.turbomole.schemas.task.TaskDocument attribute) custodian (atomate2.turbomole.schemas.task.TaskDocument attribute)

D

datetime_str() (in module atomate2.turbomole.utils) define_maker (atomate2.turbomole.flows.core.JobexFlowMaker attribute) (atomate2.turbomole.flows.core.ScfFlowMaker attribute) define_parameters (atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator attribute) define_template (atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator attribute) define_timeout (atomate2.turbomole.jobs.core.DefineMaker attribute) DefineInputSet (class in atomate2.turbomole.sets.base) DefineMaker (class in atomate2.turbomole.jobs.core)

dft (atomate2.turbomole.schemas.calculation.CalculationInput attribute) dir_name (atomate2.turbomole.schemas.calculation.Calculation attribute) (atomate2.turbomole.schemas.task.DefineTaskDocument attribute) (atomate2.turbomole.schemas.task.TaskDocument attribute) dscf() (atomate2.turbomole.custodian.jobs.TMJob class method) (atomate2.turbomole.flows.core.JobexFlowMaker class method) (atomate2.turbomole.flows.core.ScfFlowMaker class method) DscfInputGenerator (class in atomate2.turbomole.sets.core) DscfMaker (class in atomate2.turbomole.jobs.core)

E

efermi (atomate2.turbomole.schemas.calculation.CalculationOutput attribute) energy (atomate2.turbomole.schemas.calculation.CalculationOutput attribute)

ENERGY (atomate2.turbomole.schemas.calculation.TurbomoleObject attribute) energy_per_atom (atomate2.turbomole.schemas.calculation.CalculationOutput attribute)

F

FAILED (atomate2.turbomole.schemas.calculation.Status attribute) from_define_template() (atomate2.turbomole.jobs.core.DefineMaker class method)

from_directory() (atomate2.turbomole.schemas.task.DefineTaskDocument class method) (atomate2.turbomole.schemas.task.TaskDocument class method) from_file() (atomate2.turbomole.utils.JobexTimings class method)

G

get_command_options() (atomate2.turbomole.jobs.base.BaseTurbomoleMaker method) (atomate2.turbomole.jobs.core.JobexMaker method) get_define_parameters() (in module atomate2.turbomole.utils)

get_input_set() (atomate2.turbomole.sets.core.DscfInputGenerator method) (atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator method) (atomate2.turbomole.sets.core.TurbomoleInputGenerator method)

H

handlers (atomate2.turbomole.jobs.base.BaseTurbomoleMaker attribute) (atomate2.turbomole.jobs.core.DscfMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) (atomate2.turbomole.jobs.core.RidftMaker attribute) (atomate2.turbomole.jobs.core.RiperMaker attribute)

has_completed (atomate2.turbomole.schemas.calculation.Calculation attribute)

I

identifier (atomate2.turbomole.schemas.task.TaskDocument attribute) input (atomate2.turbomole.schemas.calculation.Calculation attribute) (atomate2.turbomole.schemas.task.TaskDocument attribute) input_set_generator (atomate2.turbomole.jobs.base.BaseTurbomoleMaker attribute) (atomate2.turbomole.jobs.core.DefineMaker attribute) (atomate2.turbomole.jobs.core.DscfMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) (atomate2.turbomole.jobs.core.RidftMaker attribute) (atomate2.turbomole.jobs.core.RiperMaker attribute)

ionic_steps (atomate2.turbomole.schemas.calculation.CalculationOutput attribute) is_metal (atomate2.turbomole.schemas.calculation.CalculationOutput attribute)

J

jobex() (atomate2.turbomole.custodian.jobs.TMJob class method) jobex_maker (atomate2.turbomole.flows.core.JobexFlowMaker attribute) JobexFlowMaker (class in atomate2.turbomole.flows.core)

JobexGeoOptConvergedValidator (class in atomate2.turbomole.custodian.validators) JobexMaker (class in atomate2.turbomole.jobs.core) JobexTimings (class in atomate2.turbomole.utils)

L

last_updated (atomate2.turbomole.schemas.task.DefineTaskDocument attribute) (atomate2.turbomole.schemas.task.TaskDocument attribute)

M

make() (atomate2.turbomole.flows.core.JobexFlowMaker method) (atomate2.turbomole.flows.core.ScfFlowMaker method) (atomate2.turbomole.jobs.base.BaseTurbomoleMaker method) (atomate2.turbomole.jobs.core.DefineMaker method) max_cycles (atomate2.turbomole.flows.core.JobexFlowMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) metric_options (atomate2.turbomole.jobs.core.DefineMaker attribute) module atomate2 atomate2.turbomole, [1] atomate2.turbomole.custodian atomate2.turbomole.custodian.jobs atomate2.turbomole.custodian.validators atomate2.turbomole.flows atomate2.turbomole.flows.core atomate2.turbomole.jobs atomate2.turbomole.jobs.base atomate2.turbomole.jobs.core atomate2.turbomole.schemas atomate2.turbomole.schemas.calc_types atomate2.turbomole.schemas.calculation atomate2.turbomole.schemas.task atomate2.turbomole.sets atomate2.turbomole.sets.base atomate2.turbomole.sets.core atomate2.turbomole.utils

N

name (atomate2.turbomole.flows.core.JobexFlowMaker attribute) (atomate2.turbomole.flows.core.ScfFlowMaker attribute) (atomate2.turbomole.jobs.base.BaseTurbomoleMaker attribute) (atomate2.turbomole.jobs.core.DefineMaker attribute) (atomate2.turbomole.jobs.core.DscfMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) (atomate2.turbomole.jobs.core.RidftMaker attribute) (atomate2.turbomole.jobs.core.RiperMaker attribute)

NormalEndValidator (class in atomate2.turbomole.custodian.validators)

O

out_file (atomate2.turbomole.custodian.validators.NormalEndValidator attribute) output (atomate2.turbomole.schemas.calculation.Calculation attribute) (atomate2.turbomole.schemas.task.DefineTaskDocument attribute) (atomate2.turbomole.schemas.task.TaskDocument attribute)

output_cls_str (atomate2.turbomole.jobs.base.BaseTurbomoleMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) output_file (atomate2.turbomole.custodian.validators.ScfConvergedValidator attribute) output_file_paths (atomate2.turbomole.schemas.calculation.Calculation attribute)

P

post_scf (atomate2.turbomole.flows.core.JobexFlowMaker attribute) postprocess() (atomate2.turbomole.custodian.jobs.TMJob method)

pre_scf (atomate2.turbomole.flows.core.JobexFlowMaker attribute) pre_scf_flow_maker (atomate2.turbomole.flows.core.JobexFlowMaker attribute)

R

ricc2() (atomate2.turbomole.custodian.jobs.TMJob class method) ridft() (atomate2.turbomole.custodian.jobs.TMJob class method) (atomate2.turbomole.flows.core.JobexFlowMaker class method) (atomate2.turbomole.flows.core.ScfFlowMaker class method) RidftMaker (class in atomate2.turbomole.jobs.core) riper() (atomate2.turbomole.custodian.jobs.TMJob class method) (atomate2.turbomole.flows.core.JobexFlowMaker class method) (atomate2.turbomole.flows.core.ScfFlowMaker class method)

RiperMaker (class in atomate2.turbomole.jobs.core) run() (atomate2.turbomole.custodian.jobs.TMJob method) run_define() (atomate2.turbomole.jobs.core.DefineMaker method) run_type (atomate2.turbomole.schemas.calculation.Calculation attribute) RunType (class in atomate2.turbomole.schemas.calc_types)

S

scf_maker (atomate2.turbomole.flows.core.JobexFlowMaker attribute) (atomate2.turbomole.flows.core.ScfFlowMaker attribute) ScfConvergedValidator (class in atomate2.turbomole.custodian.validators) ScfFlowMaker (class in atomate2.turbomole.flows.core) setup() (atomate2.turbomole.custodian.jobs.TMJob method) state (atomate2.turbomole.schemas.task.TaskDocument attribute)

statpt() (atomate2.turbomole.custodian.jobs.TMJob class method) Status (class in atomate2.turbomole.schemas.calculation) structure (atomate2.turbomole.schemas.calculation.CalculationInput attribute) (atomate2.turbomole.schemas.calculation.CalculationOutput attribute) (atomate2.turbomole.schemas.task.TaskDocument attribute) SUCCESS (atomate2.turbomole.schemas.calculation.Status attribute)

T

tags (atomate2.turbomole.schemas.task.TaskDocument attribute) task_label (atomate2.turbomole.schemas.task.TaskDocument attribute) task_name (atomate2.turbomole.schemas.calculation.Calculation attribute) task_type (atomate2.turbomole.schemas.calculation.Calculation attribute) TaskType (class in atomate2.turbomole.schemas.calc_types) tm_exec (atomate2.turbomole.jobs.base.BaseTurbomoleMaker attribute) (atomate2.turbomole.jobs.core.DscfMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) (atomate2.turbomole.jobs.core.RidftMaker attribute) (atomate2.turbomole.jobs.core.RiperMaker attribute)

TMJob (class in atomate2.turbomole.custodian.jobs) total_time() (atomate2.turbomole.utils.JobexTimings method) turbomole_global (atomate2.turbomole.schemas.calculation.CalculationInput attribute) turbomole_input (atomate2.turbomole.schemas.calculation.CalculationInput attribute) turbomole_version (atomate2.turbomole.schemas.calculation.Calculation attribute) TurbomoleDefineInputGenerator (class in atomate2.turbomole.sets.core) TurbomoleInputGenerator (class in atomate2.turbomole.sets.core) TurbomoleInputSet (class in atomate2.turbomole.sets.base) TurbomoleObject (class in atomate2.turbomole.schemas.calculation)

U

update_datagroups_functional() (atomate2.turbomole.jobs.core.DefineMaker method) use_system_charge (atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator attribute)

use_system_multiplicity (atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator attribute) user_datagroups_settings (atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator attribute) user_define_parameters_settings (atomate2.turbomole.sets.core.TurbomoleDefineInputGenerator attribute)

V

validators (atomate2.turbomole.jobs.base.BaseTurbomoleMaker attribute) (atomate2.turbomole.jobs.core.DscfMaker attribute) (atomate2.turbomole.jobs.core.JobexMaker attribute) (atomate2.turbomole.jobs.core.RidftMaker attribute) (atomate2.turbomole.jobs.core.RiperMaker attribute)

vbm (atomate2.turbomole.schemas.calculation.CalculationOutput attribute)