Core
containers.ensemble.core.Ensemble(ensemble_id, parent)
¶
Bases: AtomeaContainer
The Ensemble class represents a collection of molecular structures,
each referred to as a microstate. This class is used to
manage and validate an ensemble of molecular data, facilitating the handling of
multiple molecular configurations, such as those produced during atomistic
calculations.
Only data that could reasonably change shape or dimensions between ensembles
(due to different numbering or ordering of atoms) should be stored here. All other
data should be stored in a [Project][schemas.Project].