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# fmt: off
import re
import numpy as np
import pytest
from ase.atoms import Atoms
from ase.calculators.orca import get_version_from_orca_header
from ase.optimize import BFGS
from ase.units import Hartree
calc = pytest.mark.calculator
@pytest.fixture()
def txt1():
return ' Program Version 4.1.2 - RELEASE -'
@pytest.fixture()
def ref1():
return '4.1.2'
def test_orca_version_from_string(txt1, ref1):
version = get_version_from_orca_header(txt1)
assert version == ref1
# @calc('orca') #somehow this test only works with static factory fixture
def test_orca_version_from_executable(orca_factory):
# only check the format to be compatible with future versions
version_regexp = re.compile(r'\d+.\d+.\d+')
version = orca_factory.version()
assert version_regexp.match(version)
@calc('orca')
def test_ohh(factory):
atoms = Atoms('OHH',
positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0)])
atoms.calc = factory.calc(orcasimpleinput='BLYP def2-SVP')
@pytest.fixture()
def water():
return Atoms('OHH', positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0)])
@calc('orca')
def test_orca(water, factory):
water.calc = factory.calc(label='water',
orcasimpleinput='BLYP def2-SVP Engrad')
with BFGS(water) as opt:
opt.run(fmax=0.05)
final_energy = water.get_potential_energy()
final_dipole = water.get_dipole_moment()
np.testing.assert_almost_equal(final_energy, -2077.24420, decimal=0)
np.testing.assert_almost_equal(
final_dipole, [0.28669234, 0.28669234, 0.], decimal=6)
@pytest.mark.parametrize('charge', [-2, 0])
@calc('orca')
def test_orca_charged_dipole(water, factory, charge):
# Make sure that dipole obeys the correct translation symmetry
water.calc = factory.calc(label='water',
charge=charge,
orcasimpleinput='BLYP def2-SVP Engrad')
displacement = np.array([0.2, 1.5, -4.2])
dipole = water.get_dipole_moment()
water.translate(displacement)
new_dipole = water.get_dipole_moment()
np.testing.assert_almost_equal(
dipole + charge * displacement, new_dipole, decimal=4)
@calc('orca')
def test_orca_sp(water, factory):
water.calc = factory.calc(label='water', orcasimpleinput='BLYP def2-SVP',
task="SP")
final_energy = water.get_potential_energy()
np.testing.assert_almost_equal(final_energy, -2077.24420, decimal=0)
@calc('orca')
def test_orca_use_last_energy(water, factory):
water.calc = factory.calc(
label='water',
orcasimpleinput='PBE def2-SVP Opt TightOpt')
energy = water.get_potential_energy() / Hartree
np.testing.assert_almost_equal(energy, -76.272686944630, decimal=6)
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