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import numpy as np
import pytest
from ase import Atoms
@pytest.mark.calculator_lite()
@pytest.mark.calculator("lammpslib")
def test_lammpslib_small_nonperiodic(factory, dimer_params, calc_params_NiH):
"""Test that lammpslib handle nonperiodic cases where the cell size
in some directions is small (for example for a dimer)"""
# Make a dimer in a nonperiodic box
dimer = Atoms(**dimer_params)
# Set of calculator
calc = factory.calc(**calc_params_NiH)
dimer.calc = calc
# Check energy
energy_ref = -1.10756669119
energy = dimer.get_potential_energy()
print(f"Computed energy: {energy}")
assert energy == pytest.approx(energy_ref, rel=1e-4)
# Check forces
forces_ref = np.array(
[[-0.9420162329811532, 0.0, 0.0], [+0.9420162329811532, 0.0, 0.0]]
)
forces = dimer.get_forces()
print("Computed forces:")
print(np.array2string(forces))
assert forces == pytest.approx(forces_ref, rel=1e-4)
energies = dimer.get_potential_energies()
assert len(energies) == len(dimer)
assert sum(energies) == pytest.approx(energy_ref, rel=1e-4)
assert energies[0] == pytest.approx(energies[1], rel=1e-4)
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