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import numpy as np
import scipy # skip test early if no scipy
from ase.build import bulk
from ase.calculators.emt import EMT
from ase.eos import EquationOfState as EOS, eos_names
scipy # silence pyflakes
b = bulk('Al', 'fcc', a=4.0, orthorhombic=True)
b.set_calculator(EMT())
cell = b.get_cell()
volumes = []
energies = []
for x in np.linspace(0.98, 1.01, 5):
b.set_cell(cell * x, scale_atoms=True)
volumes.append(b.get_volume())
energies.append(b.get_potential_energy())
results = []
for name in eos_names:
if name == 'antonschmidt':
# Someone should fix this!
continue
eos = EOS(volumes, energies, name)
v, e, b = eos.fit()
print('{0:20} {1:.8f} {2:.8f} {3:.8f} '.format(name, v, e, b))
assert abs(v - 3.18658700e+01) < 4e-4
assert abs(e - -9.76187802e-03) < 5e-7
assert abs(b - 2.46812688e-01) < 2e-4
results.append((v, e, b))
print(np.ptp(results, 0))
print(np.mean(results, 0))
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