def test_relax():
"""
Test that a static relaxation that requires multiple neighbor list
rebuilds can be carried out successfully. This is verified by relaxing
an icosahedral cluster of atoms and checking that the relaxed energy
matches a known precomputed value for an example model.
"""
import numpy as np
from ase.cluster import Icosahedron
from pytest import importorskip
importorskip('kimpy')
from ase.calculators.kim import KIM
from ase.optimize import BFGS
energy_ref = -0.5420939378624228 # eV
# Create structure and calculator
atoms = Icosahedron("Ar", latticeconstant=3.0, noshells=2)
calc = KIM("ex_model_Ar_P_Morse_07C")
atoms.calc = calc
opt = BFGS(atoms, logfile=None)
opt.run(fmax=0.05)
assert np.isclose(atoms.get_potential_energy(), energy_ref)
def test_relax(KIM):
"""
Test that a static relaxation that requires multiple neighbor list
rebuilds can be carried out successfully. This is verified by relaxing
an icosahedral cluster of atoms and checking that the relaxed energy
matches a known precomputed value for an example model.
"""
from ase.optimize import BFGS
energy_ref = -0.56 # eV
# Create structure and calculator
atoms = Icosahedron("Ar", latticeconstant=3.0, noshells=2)
calc = KIM("ex_model_Ar_P_Morse_07C")
atoms.calc = calc
opt = BFGS(atoms, maxstep=0.04, alpha=70.0, logfile=None)
opt.run(fmax=0.01) # eV/angstrom
assert np.isclose(atoms.get_potential_energy(), energy_ref, atol=0.05)
"""
Test that a static relaxation that requires multiple neighbor list
rebuilds can be carried out successfully. This is verified by relaxing
an icosahedral cluster of atoms and checking that the relaxed energy
matches a known precomputed value for an example model.
"""
import numpy as np
from ase.cluster import Icosahedron
from ase.calculators.kim import KIM
from ase.optimize import BFGS
energy_ref = -0.5420939378624228 # eV
# Create structure and calculator
atoms = Icosahedron("Ar", latticeconstant=3.0, noshells=2)
calc = KIM("ex_model_Ar_P_Morse_07C")
atoms.set_calculator(calc)
opt = BFGS(atoms, logfile=None)
opt.run(fmax=0.05)
assert np.isclose(atoms.get_potential_energy(), energy_ref)
