scine_chemoton.gears.single_point

Classes

SinglePoint()

class scine_chemoton.gears.single_point.SinglePoint

class Options

The options for the SinglePoint Gear.

This gear writes calculation entries to the database for every structure fitting the given label list and filter settings. Application example: Run single point calculations for gradients and forces for structures during training of a machine learning model.

Notes

This gear per default does not consider the model of the structures and setups calculations with its model. If you want to consider only certain structures, you can give it a StructureFilter.

allowed_labels: List[Union[str, Label]]

allowed_labelsList[Union[str, db.Label]]

Only structures with a label in the given list are considered by this gear. If none are provided, structures are considered independently of their label.

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.

job: Job

jobdb.Job

The calculation job.

job_settings: ValueCollection

job_settingsutils.ValueCollection

The calculation settings.

model: Model

db.Model

The model the Gear is working with.

unset_collections()

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

Return type:

None

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