pele.storage.Database.addMinimum#
- Database.addMinimum(E, coords, commit=True, max_n_minima=-1, pgorder=None, fvib=None)[source]#
add a new minimum to database
- Parameters:
- Efloat
- coordsnumpy.array
coordinates of the minimum
- commitbool, optional
commit changes to database
- max_n_minimaint, 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:
- minimumMinimum
minimum which was added (not necessarily a new minimum)