solvers

Different solvers for solving the non-linear RESP loss function

Classes

IterativeSolver

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.

RESPNonLinearSolver

The base for classes that will attempt to find a set of charges that minimizes the RESP loss function.

SciPySolver

Attempts to find a set of charges that minimizes the RESP loss function using the scipy.optimize.minimize function.

Exceptions

RESPSolverError

An exception raised when a non-linear solver fails to converge.