pele.storage.Database.minima

Database.minima(order_energy=True)

return an iterator over all minima in database

Parameters :

order_energy : bool

order the minima by energy

Notes

Minimum.coords is deferred in database queries. If you need to access coords for multiple minima it is much faster to undefer before executing the query by, e.g. session.query(Minimum).options(undefer(“coords”))