scine_chemoton.gears.thermo

Classes

BasicThermoDataCompletion()

This Gear will autocomplete the thermochemistry data for optimized minimum energy structures and optimized transition states.

class scine_chemoton.gears.thermo.BasicThermoDataCompletion

This Gear will autocomplete the thermochemistry data for optimized minimum energy structures and optimized transition states.

Notes

The logic checks for ‘user_optimized’, ‘minimum_optimized’ and ‘ts_optimized’ structures. For the optimized minima only those assigned to a compound will be queried. If no ‘gibbs_energy_correction’ with the given model is present, then a calculation generating that data is set up (on hold).

Attributes:

optionsBasicThermoDataCompletion.Options

The options for the BasicThermoDataCompletion Gear.

aggregate_filterAggregateFilter

A possible aggregate filter to select certain aggregates.

class Options

The options for the BasicThermoDataCompletion Gear.

cycle_time: int

int

The minimum number of seconds between two cycles of the Gear. Cycles are finished independently of this option, hence if a cycle takes longer than the cycle_time will effectively lead to longer cycle times and not cause multiple cycles of the same Gear.

ignore_explore_bool: bool

bool

If True, the gear will ignore the explore field of the aggregates and reactions in the database.

job: Job

db.Job (Scine::Database::Calculation::Job)

The Job used for the Hessian/thermo chemistry calculations. The default is: the ‘scine_hessian’ order on a single core.

model: Model

db.Model

The model the Gear is working with.

settings: ValueCollection

utils.ValueCollection

Additional settings passed to the Hessian/thermo chemistry calculations. Empty by default.

structure_model: Optional[Model]

Optional[db.Model (Scine::Database::Model)]

Hessian calculations are only started for structures with the given model.

unset_collections()

Duplicate name to HoldCollections method to be triggered in pickling process, so infinite _parent loops are avoided.

Return type:

None

clear_cache()

correction_name: str = 'gibbs_energy_correction'

initialize_collections(manager)

Return type:

None

property name: str

options: Options

static possible_attributes()

Return type:

List[str]

stop()

Return type:

None

property stop_at_next_break_point: bool

unset_collections()

Return type:

None