besmarts.mechanics.optimizers_scipy module

besmarts.mechanics.optimizers_scipy

besmarts.mechanics.optimizers_scipy.callback(xk)

besmarts.mechanics.optimizers_scipy.collect(gdb, obj, full_results, new_results, batch_map, hp, verbose=False)

besmarts.mechanics.optimizers_scipy.ff_obj(x, keys, csys, refpsys, ref, refcsys)

besmarts.mechanics.optimizers_scipy.fit_grad_gdb(args, keys, csys, gdb, obj, priors, penalties=None, history=None, psysref=None, reuse=None, ws=None, verbose=False, minstep=1e-12)

besmarts.mechanics.optimizers_scipy.objective_gradient_gdb(args, keys, csys, gdb, objbatches, priors, penalties=None, history=None, psysref=None, reuse=None, ws=None, verbose=False, minstep=1e-12, return_gradient=True)

besmarts.mechanics.optimizers_scipy.objective_hess(x, *args)

besmarts.mechanics.optimizers_scipy.objective_hessp(x, p, *args)

besmarts.mechanics.optimizers_scipy.optimize_forcefield_gdb_scipy(x0, args, bounds=None, step_limit=None, maxls=20, ftol=1e-05, gtol=1e-05, anneal=False)

besmarts.mechanics.optimizers_scipy.optimize_positions_scipy(csys, psys: physical_system, step_limit=1000, tol=1e-10)

besmarts.mechanics.optimizers_scipy.print_parameterization(csys, psysref)

besmarts.mechanics.optimizers_scipy.process(finished, X, Y, grad, hess, grady, verbose=False)

besmarts.mechanics.optimizers_scipy.run_objective(oid, x, ref, results, h, verbose=False, shm=None)

besmarts.mechanics.optimizers_scipy.singlepoint_forcefield_gdb_scipy(args, keys, csys, gdb, obj, priors, penalties=None, history=None, psysref=None, reuse=None, ws=None, verbose=False, minstep=1e-12)