Database.addMinimum(E, coords, commit=True, max_n_minima=-1, pgorder=None, fvib=None)[source]

add a new minimum to database

Parameters :

E : float

coords : numpy.array

coordinates of the minimum

commit : bool, optional

commit changes to database

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 :

minimum : Minimum

minimum which was added (not necessarily a new minimum)

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