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import pytest
from ase.io import read, write
from ase.build import molecule
from ase.test.factories import ObsoleteFactoryWrapper
parameters = {
'aims': dict(sc_accuracy_rho=5.e-3, sc_accuracy_forces=1e-4, xc='LDA'),
'crystal': dict(basis='sto-3g'),
'gamess_us': dict(label='test_traj'),
#'elk': dict(tasks=0, rgkmax=5.0, epsengy=1.0, epspot=1.0, tforce=True,
# pbc=True),
'Psi4': {},
}
calc = pytest.mark.calculator
@calc('gpaw',
mode='lcao',
basis='sz(dzp)',
marks=pytest.mark.filterwarnings('ignore:The keyword'))
# Deprecated keyword, remove this once things are resolved
@calc('abinit', 'cp2k', 'emt')
@calc('vasp', xc='lda', prec='low')
def test_h2_traj(factory):
run(factory)
@pytest.mark.parametrize('name', sorted(parameters))
def test_h2_traj_old(name):
factory = ObsoleteFactoryWrapper(name)
run(factory)
def run(factory):
name = factory.name
par = parameters.get(name, {})
h2 = molecule('H2')
h2.center(vacuum=2.0)
h2.calc = factory.calc(**par)
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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