scine_puffin.jobs.templates.scine_observers

Classes

Observer()	Abstract base class that defines an observer pattern in a Puffin job in order to observe each calculation.
StoreEverythingObserver(calculation_id, model)	Observer implementation that stores every structure and calculated properties in the database.
StoreWithFractionObserver(calculation_id, ...)	Observer implementation that stores a given fraction of structures and their properties in the database.
StoreWithFrequencyObserver(calculation_id, ...)	Observer implementation that stores every nth structure and calculated properties in the database.

class scine_puffin.jobs.templates.scine_observers.Observer

Abstract base class that defines an observer pattern in a Puffin job in order to observe each calculation.

abstract finalize(db_manager: db.Manager, charge: int, multiplicity: int) → None

abstract gather(cycle: int, atoms, results, tag: str) → None

class scine_puffin.jobs.templates.scine_observers.StoreEverythingObserver(calculation_id: db.ID, model: db.Model)

Observer implementation that stores every structure and calculated properties in the database.

finalize(db_manager: db.Manager, charge: int, multiplicity: int) → None

gather(cycle: int, atoms: utils.AtomCollection, results: utils.Results, tag: str) → None

static tag_to_label(tag: str) → db.Label

class scine_puffin.jobs.templates.scine_observers.StoreWithFractionObserver(calculation_id: db.ID, model: db.Model, fraction: float)

Observer implementation that stores a given fraction of structures and their properties in the database. Which structures are stored is determined at random.

finalize(db_manager: db.Manager, charge: int, multiplicity: int) → None

gather(cycle: int, atoms: utils.AtomCollection, results: utils.Results, tag: str) → None

static tag_to_label(tag: str) → db.Label

class scine_puffin.jobs.templates.scine_observers.StoreWithFrequencyObserver(calculation_id: db.ID, model: db.Model, frequency: float)

Observer implementation that stores every nth structure and calculated properties in the database.

finalize(db_manager: db.Manager, charge: int, multiplicity: int) → None

gather(cycle: int, atoms: utils.AtomCollection, results: utils.Results, tag: str) → None

static tag_to_label(tag: str) → db.Label