Project

containers.project.Project(array_store, table_store, id='prj')

Bases: AtomeaContainer

Root object managing ensembles and global per-ensemble or per-microstate data.

PARAMETER	DESCRIPTION
array_store	Storage backend for all arrays. TYPE: ArrayStore
table_store	Storage backend for all tables. TYPE: TableStore
id	Unique ID for this container. TYPE: str DEFAULT: 'prj'

energy = Energy(self) instance-attribute

ensembles = {} instance-attribute

id = id instance-attribute

quantum = Quantum(self) instance-attribute

time = Time(self) instance-attribute

__repr__()

add_ensemble(ensemble_id)

Create and register a new Ensemble with given ID, using the project's stores.

PARAMETER	DESCRIPTION
ensemble_id	Unique label for the ensemble. TYPE: str

RETURNS	DESCRIPTION
Ensemble	The newly created Ensemble.

get_ensemble(ensemble_id)

Retrieve an existing Ensemble by its ID, or None if not found.

list_ensembles()

Return all ensemble IDs managed by this project.

remove_ensemble(ensemble_id)

Remove an Ensemble from the project by its ID. Raises: KeyError: if the ensemble does not exist.