pl.legend()
pl.xlabel("energy evaluations")
pl.ylabel("energy")
pl.show()
if __name__ == "__main__":
import pele.potentials.lj as lj
import scipy.optimize
from pele.optimize import _quench as quench
print "Running benchmark with lennard jones potential"
pot = lj.LJ()
natoms = 36
coords = np.random.random(3*natoms)*10.0
res = quench.lbfgs_scipy(coords, pot, tol=1e-3)
coords = res.coords
coords = coords + np.random.random(coords.shape)*0.1
res = quench.lbfgs_scipy(coords, pot, tol=1e-3)
Emin = res.energy
bench = QuenchBenchmark(pot)
bench.addMinimizer("lbfgs", quench.lbfgs_scipy)
bench.addMinimizer("mylbfgs", quench.mylbfgs)
bench.addMinimizer("lbfgs_py", quench.lbfgs_py)
bench.addMinimizer("cg", quench.cg)
bench.addMinimizer("fire", quench.fire)
bench.addMinimizer("bfgs_scipy", quench.bfgs_scipy)
print "The reference energy is " + str(Emin)
bench.run(Emin,coords)
pl.ylabel("energy")
pl.show()
if __name__ == "__main__":
import pele.potentials.lj as lj
import scipy.optimize
from pele.optimize import _quench as quench
print("Running benchmark with lennard jones potential")
pot = lj.LJ()
natoms = 36
coords = np.random.random(3 * natoms) * 10.0
res = quench.lbfgs_scipy(coords, pot, tol=1e-3)
coords = res.coords
coords += np.random.random(coords.shape) * 0.1
res = quench.lbfgs_scipy(coords, pot, tol=1e-3)
Emin = res.energy
bench = QuenchBenchmark(pot)
bench.addMinimizer("lbfgs", quench.lbfgs_scipy)
bench.addMinimizer("mylbfgs", quench.mylbfgs)
bench.addMinimizer("lbfgs_py", quench.lbfgs_py)
bench.addMinimizer("cg", quench.cg)
bench.addMinimizer("fire", quench.fire)
bench.addMinimizer("bfgs_scipy", quench.bfgs_scipy)
print("The reference energy is " + str(Emin))
bench.run(Emin, coords)
def test_lbfgs_scipy(self):
res = _quench.lbfgs_scipy(self.x0, self.pot, tol=1e-7)
self.assertTrue(res.success)
self.assertAlmostEqual(self.E, res.energy, 4)
self.check_attributes(res)
def test_lbfgs_scipy(self):
res = _quench.lbfgs_scipy(self.x0, self.pot, tol=1e-7)
self.assertTrue(res.success)
self.assertAlmostEqual(self.E, res.energy, 4)
self.check_attributes(res)
