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# fmt: off
import numpy as np
import pytest
from ase.build import bulk, molecule
from ase.io.abinit import read_abinit_gsr
from ase.units import Hartree
calc = pytest.mark.calculator
required_quantities = {'eigenvalues',
'fermilevel',
'version',
'forces',
'energy',
'free_energy',
'stress',
'ibz_kpoints',
'kpoint_weights'}
def run(atoms):
atoms.get_forces()
print(sorted(atoms.calc.results))
for key, value in atoms.calc.results.items():
if isinstance(value, np.ndarray):
print(key, value.shape, value.dtype)
else:
print(key, value)
for name in required_quantities:
assert name in atoms.calc.results
return atoms.calc.results
@pytest.mark.calculator_lite()
@calc('abinit')
def test_si(factory):
atoms = bulk('Si')
atoms.calc = factory.calc(nbands=4 * len(atoms), kpts=[4, 4, 4])
run(atoms)
@pytest.mark.calculator_lite()
@pytest.mark.parametrize('pps', ['fhi', 'paw'])
@calc('abinit')
def test_au(factory, pps):
atoms = bulk('Au')
atoms.calc = factory.calc(
pps=pps,
nbands=10 * len(atoms),
tsmear=0.1,
occopt=3,
kpts=[2, 2, 2],
pawecutdg=6.0 * Hartree,
)
# Somewhat awkward to set pawecutdg also when we are not doing paw,
# but it's an error to pass None as pawecutdg.
dict_abo = run(atoms)
# test the read_abinit_gsr function
dict_gsr = read_abinit_gsr(atoms.calc.directory / 'abinito_GSR.nc')
atoms_gsr = dict_gsr["atoms"]
assert atoms_gsr.cell == pytest.approx(atoms.cell, 1e-5)
assert atoms_gsr.positions == pytest.approx(atoms.positions, 1e-5)
assert atoms_gsr.get_potential_energy() == pytest.approx(dict_gsr['energy'])
assert atoms_gsr.get_forces() == pytest.approx(dict_gsr['forces'])
assert atoms_gsr.get_stress() == pytest.approx(dict_gsr['stress'])
for key in required_quantities:
assert dict_gsr[key] == pytest.approx(dict_abo[key], 1e-3)
@pytest.fixture()
def fe_atoms():
return bulk('Fe')
def getkwargs(**kw):
return dict(nbands=8, kpts=[2, 2, 2])
@pytest.mark.calculator_lite()
@calc('abinit', occopt=7, **getkwargs())
@calc('abinit', spinmagntarget=2.3, **getkwargs())
def test_fe_magmom(factory, fe_atoms):
fe_atoms.calc = factory.calc()
run(fe_atoms)
@calc('abinit', nbands=8)
def test_h2o(factory):
atoms = molecule('H2O', vacuum=2.5)
atoms.calc = factory.calc()
run(atoms)
@calc('abinit', nbands=8, occopt=7)
def test_o2(factory):
atoms = molecule('O2', vacuum=2.5)
atoms.calc = factory.calc()
run(atoms)
magmom = atoms.get_magnetic_moment()
assert magmom == pytest.approx(2, 1e-2)
print('magmom', magmom)
@pytest.mark.skip('expensive')
@calc('abinit')
def test_manykpts(factory):
atoms = bulk('Au') * (2, 2, 2)
atoms.rattle(stdev=0.01)
atoms.symbols[:2] = 'Cu'
atoms.calc = factory.calc(nbands=len(atoms) * 7, kpts=[8, 8, 8])
run(atoms, 'manykpts')
@pytest.mark.skip('expensive')
@calc('abinit')
def test_manyatoms(factory):
atoms = bulk('Ne', cubic=True) * (4, 2, 2)
atoms.rattle(stdev=0.01)
atoms.calc = factory.calc(nbands=len(atoms) * 5)
run(atoms, 'manyatoms')
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