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import pytest
from ase.build import bulk
from ase.test.factories import ObsoleteFactoryWrapper
omx_par = {'definition_of_atomic_species': [['Al', 'Al8.0-p1', 'Al_CA13'],
['O', 'O6.0-p1', 'O_CA13']]}
required = {'aims': dict(sc_accuracy_rho=5.e-3)}
calc = pytest.mark.calculator
@calc('abinit', ecut=200, toldfe=0.0001, chksymbreak=0)
@calc('openmx', **omx_par)
@calc('elk', rgkmax=5.0)
def test_al(factory):
run(factory)
@pytest.mark.parametrize('name', sorted(required))
def test_al_old(name):
factory = ObsoleteFactoryWrapper(name)
run(factory)
def run(factory):
name = factory.name
par = required.get(name, {})
# What on earth does kpts=1.0 mean? Was failing, I changed it. --askhl
# Disabled GPAW since it was failing anyway. --askhl
kpts = [2, 2, 2]
calc = factory.calc(label=name, xc='LDA', kpts=kpts, **par)
al = bulk('AlO', crystalstructure='rocksalt', a=4.5)
al.calc = calc
e = al.get_potential_energy()
calc.set(xc='PBE', kpts=kpts)
epbe = al.get_potential_energy()
print(e, epbe)
calc = factory.calc(restart=name)
print(calc.parameters, calc.results, calc.atoms)
assert not calc.calculation_required(al, ['energy'])
al = calc.get_atoms()
print(al.get_potential_energy())
label = 'dir/' + name + '-2'
calc = factory.calc(label=label, atoms=al, xc='LDA', kpts=kpts,
**par)
print(al.get_potential_energy())
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