pele.storage.Database.minimum_adder

Database.minimum_adder(Ecut=None, max_n_minima=None, commit_interval=1)

wrapper class to add minima

Since pickle cannot handle pointer to member functions, this class wraps the call to add minimum.

Parameters :

Ecut: float, optional

energy cutoff, don’t add minima which are higher in energy

max_n_minima : int, optional

keep only the max_n_minima with the lowest energies. If E is greater than the minimum with the highest energy in the database, then don’t add this minimum and return None. Else add this minimum and delete the minimum with the highest energy. if max_n_minima < 0 then it is ignored.

Returns :

handler: minimum_adder class

minimum handler to add minima