def test_vasp_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 installed assert installed() from ase import Atoms from ase.io import write from ase.calculators.vasp import 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.calc = 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()
algo = 'Fast', ismear= 0, sigma = 1., istart = 0, lwave = False, lcharg = False) co.set_calculator(calc) en = co.get_potential_energy() assert abs(en + 14.918933) < 1e-4 # 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()
algo='Fast', ismear=0, sigma=1., istart=0, lwave=False, lcharg=False) co.set_calculator(calc) en = co.get_potential_energy() assert abs(en + 14.918933) < 1e-4 # 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()