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# fmt: off
import pytest
from ase.build import molecule
from ase.io import read, write
calc = pytest.mark.calculator
@calc('aims', sc_accuracy_rho=5.e-3, sc_accuracy_forces=1e-4, xc='LDA',
kpts=(1, 1, 1))
@calc('gpaw', mode='lcao', basis='sz(dzp)')
@calc('abinit', 'cp2k', 'emt', 'psi4')
@calc('vasp', xc='lda', prec='low')
@calc('crystal', basis='sto-3g')
@calc('gamess_us', label='test_traj')
def test_h2_traj(factory, testdir):
h2 = molecule('H2')
h2.center(vacuum=2.0)
h2.pbc = True
h2.calc = factory.calc()
e = h2.get_potential_energy()
assert not h2.calc.calculation_required(h2, ['energy'])
f = h2.get_forces()
assert not h2.calc.calculation_required(h2, ['energy', 'forces'])
write('h2.traj', h2)
h2 = read('h2.traj')
assert abs(e - h2.get_potential_energy()) < 1e-12
assert abs(f - h2.get_forces()).max() < 1e-12
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