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import numpy as np
import pytest
from ase.dft.bee import BEEFEnsemble, ensemble, readbee
class BEECalculator:
"""Fake DFT calculator."""
atoms = None
def __init__(self, name):
self.name = name
def get_xc_functional(self):
return self.name
def get_nonselfconsistent_energies(self, beef_type: str) -> np.ndarray:
n = {'mbeef': 64,
'beefvdw': 32,
'mbeefvdw': 28}[beef_type]
return np.linspace(-1, 1, n)
def get_potential_energy(self, atoms):
return 0.0
@pytest.mark.parametrize('xc', ['mBEEF', 'BEEF-vdW', 'mBEEF-vdW'])
def test_bee(xc, testdir):
"""Check BEEF ensemble code."""
size = 7 # size of ensemble
# From a calculator:
calc = BEECalculator(xc)
ens = BEEFEnsemble(calc)
energies = ens.get_ensemble_energies(size)
assert energies.shape == (size,)
# From a file:
ens.write(f'{xc}.bee')
e, de, contribs, seed, xc = readbee(f'{xc}.bee', all=True)
assert e + de == pytest.approx(energies, abs=1e-12)
e2000 = ensemble(e, contribs, xc)
assert e2000.shape == (2000,)
# From data:
ens = BEEFEnsemble(e=e, contribs=contribs, xc=xc, verbose=False)
energies2 = ens.get_ensemble_energies(size)
assert energies2 == pytest.approx(energies, abs=1e-12)
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