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from ase.build import bulk
from ase.calculators.emt import EMT
from ase.optimize.precon import PreconLBFGS
import warnings
for N in [1, 3]:
a0 = bulk('Cu', cubic=True)
a0 *= (N, N, N)
# perturb the atoms
s = a0.get_scaled_positions()
s[:, 0] *= 0.995
a0.set_scaled_positions(s)
atoms = a0.copy()
atoms.set_calculator(EMT())
# check we get a warning about small system
with warnings.catch_warnings(record=True) as w:
# Cause all warnings to always be triggered.
warnings.simplefilter("always")
opt = PreconLBFGS(atoms, precon="auto")
if N == 1:
assert len(w) == 1
assert "The system is likely too small" in str(w[-1].message)
else:
assert len(w) == 0
# check we get a warning about bad estimate for mu with big cell
with warnings.catch_warnings(record=True) as w:
# Cause all warnings to always be triggered.
warnings.simplefilter("always")
opt.run(1e-3)
if N == 1:
assert len(w) == 0
else:
assert len(w) == 1
assert "capping at mu=1.0" in str(w[-1].message)
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