def test_vasp2_co(): """ Run some VASP tests to ensure that the VASP calculator works. This is conditional on the existence of the VASP_COMMAND or VASP_SCRIPT environment variables """ from ase.test.vasp import installed2 as installed assert installed() from ase import Atoms from ase.io import write from ase.calculators.vasp import Vasp2 as Vasp import numpy as np def array_almost_equal(a1, a2, tol=np.finfo(type(1.0)).eps): """Replacement for old numpy.testing.utils.array_almost_equal.""" return (np.abs(a1 - a2) < tol).all() d = 1.14 co = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)], pbc=True) co.center(vacuum=5.) calc = Vasp(xc='PBE', prec='Low', algo='Fast', ismear=0, sigma=1., istart=0, lwave=False, lcharg=False) co.set_calculator(calc) en = co.get_potential_energy() write('vasp_co.traj', co) assert abs(en + 14.918933) < 5e-3 # Secondly, check that restart from the previously created VASP output works calc2 = Vasp(restart=True) co2 = calc2.get_atoms() # Need tolerance of 1e-14 because VASP itself changes coordinates # slightly between reading POSCAR and writing CONTCAR even if no ionic # steps are made. assert array_almost_equal(co.positions, co2.positions, 1e-14) assert en - co2.get_potential_energy() == 0. assert array_almost_equal(calc.get_stress(co), calc2.get_stress(co2)) assert array_almost_equal(calc.get_forces(co), calc2.get_forces(co2)) assert array_almost_equal(calc.get_eigenvalues(), calc2.get_eigenvalues()) assert calc.get_number_of_bands() == calc2.get_number_of_bands() assert calc.get_xc_functional() == calc2.get_xc_functional() # Cleanup calc.clean()
ismear=0, sigma=1., istart=0, lwave=False, lcharg=False) co.set_calculator(calc) en = co.get_potential_energy() write('vasp_co.traj', co) assert abs(en + 14.918933) < 5e-3 # Secondly, check that restart from the previously created VASP output works calc2 = Vasp(restart=True) co2 = calc2.get_atoms() # Need tolerance of 1e-14 because VASP itself changes coordinates # slightly between reading POSCAR and writing CONTCAR even if no ionic # steps are made. assert array_almost_equal(co.positions, co2.positions, 1e-14) assert en - co2.get_potential_energy() == 0. assert array_almost_equal(calc.get_stress(co), calc2.get_stress(co2)) assert array_almost_equal(calc.get_forces(co), calc2.get_forces(co2)) assert array_almost_equal(calc.get_eigenvalues(), calc2.get_eigenvalues()) assert calc.get_number_of_bands() == calc2.get_number_of_bands() assert calc.get_xc_functional() == calc2.get_xc_functional() # Cleanup calc.clean()