solvers
Different solvers for solving the non-linear RESP loss function
Classes
Attempts to find a set of charges that minimizes the RESP loss function by repeated applications of the least-squares method assuming the restraints are linear.
The base for classes that will attempt to find a set of charges that minimizes the RESP loss function.
Attempts to find a set of charges that minimizes the RESP loss function using the scipy.optimize.minimize function.
Exceptions
An exception raised when a non-linear solver fails to converge.