scine_chemoton.gears.rerun_calculations

Classes

RerunCalculations()

This gear re-starts (failed) calculations with different settings, a new model, or a different job based on calculations which were already run.

class scine_chemoton.gears.rerun_calculations.RerunCalculations

This gear re-starts (failed) calculations with different settings, a new model, or a different job based on calculations which were already run. The set of calculations to “re-run” can be characterized through setting, the mode, the job-order, the resulting calculation status, and the comment.

class Options(parent=None)

The options for the RerunCalculations Gear.

calculation_id_list: List[ID]

List[db.ID]

A list of calculation ids to consider for rerunning. If empty, all calculations are looped.

change_model: bool

bool

If true, the model for the newly set up calculation is updated.

comment_filter: List[str]

List[str]

A list of comments that is used to further identify calculations that should be re-run. Example comments: * No more negative eigenvalues * TS has incorrect number of imaginary frequencies. * Self consistent charge iterator did not converge

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.

legacy_existence_check

bool

If True, the gear will check if the calculation already exists in the database without looking up the restart_information field. This is the old behavior of the gear and should only be used if the restart_information field is not available or re-runs have been carried out with the old gear.

model: Model

db.Model

The model the Gear is working with.

new_job: Job

db.Job

The new job to re-run the calculations with.

new_job_settings: ValueCollection

utils.ValueCollection

New settings for the calculation. The settings from this dictionary are used to update the original calculations settings.

new_model: Model

db.Model

The new calculation model. The keyword change_model must be set to True in order to set the new model.

old_job: Job

db.Job

The original job of the calculations.

old_job_settings: ValueCollection

utils.ValueCollection

The settings of the original calculation. This dictionary does not have to be complete. It is only used to reduce the number of calculations re-run by the gear.

old_settings_to_remove: List[str]

List[str]

A list of settings to remove from the original calculation settings.

old_status: str

str

The calculation status of the calculations to be re-run.

unset_collections()

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

Return type:

None

static get_restart_ids(calculation)

Return type:

List[ID]

initialize_collections(manager)

Return type:

None

property name: str

options: Options

static possible_attributes()

Return type:

List[str]

restart_info_key = 'restart_ids'

result_enabling: EnableCalculationResults

Optional[EnableCalculationResults]

If this calculation result enabling policy is given, the result of an already existing calculation is enabled again (if disabled previously).

stop()

Return type:

None

property stop_at_next_break_point: bool

unset_collections()

Return type:

None