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import pytest
from ase.build import molecule
from ase.calculators.calculator import get_calculator_class
from ase.units import Ry
from ase.utils import workdir
# XXX To be replaced by stuff in ase.test.factories
class CalculatorInputs:
def __init__(self, name, parameters=None):
self.name = name
if parameters is None:
parameters = {}
self.parameters = parameters
def __repr__(self):
cls = type(self)
return '{}({}, {})'.format(cls.__name__,
self.name, self.parameters)
def calc(self):
cls = get_calculator_class(self.name)
return cls(**self.parameters)
def inputs(name, **parameters):
return CalculatorInputs(name, parameters)
def _calculate(code, name):
atoms = molecule(name)
atoms.center(vacuum=3.5)
with workdir('test-{}'.format(name), mkdir=True):
atoms.calc = code.calc()
return atoms.get_potential_energy()
@pytest.mark.parametrize(
"spec",
[
inputs('gamess_us', label='ch4'),
inputs('gaussian', xc='lda', basis='3-21G'),
],
ids=lambda spec: spec.name)
def test_ch4(tmp_path, spec):
# XXX Convert to string since pytest can sometimes gives us tmp_path
# as a pathlib2 path.
with workdir(str(tmp_path), mkdir=True):
e_ch4 = _calculate(spec, 'CH4')
e_c2h2 = _calculate(spec, 'C2H2')
e_h2 = _calculate(spec, 'H2')
energy = e_ch4 - 0.5 * e_c2h2 - 1.5 * e_h2
print(energy)
ref_energy = -2.8
assert abs(energy - ref_energy) < 0.3
calc = pytest.mark.calculator
@pytest.mark.calculator_lite
@calc('abinit', ecut=300, chksymbreak=0, toldfe=1e-4)
@calc('cp2k')
@calc('espresso', ecutwfc=300 / Ry)
@calc('gpaw', symmetry='off', mode='pw', txt='gpaw.txt', mixer={'beta': 0.6},
marks=pytest.mark.filterwarnings('ignore:.*?ignore_bad_restart_file'))
@calc('nwchem')
@calc('octopus', Spacing='0.4 * angstrom')
@calc('openmx')
@calc('siesta', marks=pytest.mark.xfail)
def test_ch4_reaction(factory):
e_ch4 = _calculate(factory, 'CH4')
e_c2h2 = _calculate(factory, 'C2H2')
e_h2 = _calculate(factory, 'H2')
energy = e_ch4 - 0.5 * e_c2h2 - 1.5 * e_h2
print(energy)
ref_energy = -2.8
assert abs(energy - ref_energy) < 0.3
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