Optimizers.scipy_optimizers module

Description

This module defines the ParaMol.Optimizers.scipy_optimizers.ScipyOptimizer class, which is the ParaMol wrapper of the SciPy optimizers.

class ParaMol.Optimizers.scipy_optimizers.ScipyOptimizer(**minimizer_params)

Bases: object

ParaMol wrapper of the SciPy optimizers.

Notes

This class is mainly a wrapper around the minimize SciPy function. For more information see https://docs.scipy.org/doc/scipy/reference/generated/scipy.optimize.minimize.html. Tested optimizers: scipy_constrained_methods = [‘trust-constr’, ‘SLSQP’, ‘COBYLA’] scipy_unconstrained_methods = [‘Powell’, ‘BFGS’, ‘Nelder-Mead’]

Parameters

**minimizer_params (dict) – Keyword arguments passed to scipy.optimize.minimize function (except the objective function callable, method name and x0, i.e., the parameter’s array).

Variables

• **minimizer_params (dict) –

• arguments passed to scipy.optimize.minimize function (except the objective function callable, method name and x0, i.e., the parameter's array) (Keyword) –

run_optimization(f, parameters, constraints=None)

Method that runs a SciPy optimization.

Parameters

• f (callable) – Reference to the objective function.

• parameters (list) – 1D list with the adimensional mathematical parameters that will be used in the optimization.

• constraints (list of constraints.) – Constraints to apply.

Returns

parameters (list) – 1D list with the updated adimensional mathematical parameters.