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# fmt: off
import numpy as np
import pytest
from ase.build import molecule
def run(calc):
atoms = molecule('H2', vacuum=3.0)
atoms.center(vacuum=4.0, axis=2)
atoms.calc = calc
d0 = atoms.get_distance(0, 1)
energies = []
distances = []
# Coarse binding curve:
for factor in [0.95, 1.0, 1.05]:
dist = d0 * factor
atoms.positions[:, 2] = [-0.5 * dist, 0.5 * dist]
atoms.center()
energy = atoms.get_potential_energy()
energies.append(energy)
distances.append(dist)
# We use bad/inconsistent parameters, but the minimum will
# still be somewhere around 0.7
poly = np.polyfit(distances, energies, deg=2)
dmin = -0.5 * poly[1] / poly[0]
assert dmin == pytest.approx(0.766, abs=0.03) # bond length
# 1.5 enough without siesta
# 2.5 with siesta
assert poly[0] == pytest.approx(20.0, abs=2.5) # bond stiffness
calc = pytest.mark.calculator
# marks=[pytest.mark.filterwarnings('ignore::DeprecationWarning')])
@pytest.mark.filterwarnings('ignore:Subprocess exited')
@pytest.mark.calculator_lite()
@calc('abinit')
@calc('espresso', input_data={"system": {"ecutwfc": 30}})
@calc('nwchem')
@calc('aims')
@calc('siesta')
# @pytest.mark.calculator('dftb', Hamiltonian_MaxAngularMomentum_H='"s"')
def test_socketio_h2(factory):
"""SocketIO integration test; fit coarse binding curve of H2 molecule."""
with factory.socketio(unixsocket=f'ase_test_h2_{factory.name}') as calc:
run(calc)
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