def test_manual_energy_adjustment():
ea = ManualEnergyAdjustment(10)
assert ea.name == "Manual energy adjustment"
assert ea.value == 10
assert ea.explain == "Manual energy adjustment (10.000 eV)"
ead = ea.as_dict()
ea2 = ManualEnergyAdjustment.from_dict(ead)
assert str(ead) == str(ea2.as_dict())
def test_normalize_energy_adjustments(self):
ealist = [ManualEnergyAdjustment(5),
ConstantEnergyAdjustment(5),
CompositionEnergyAdjustment(1, 5, uncertainty_per_atom=0, name="Na"),
TemperatureEnergyAdjustment(0.005, 100, 10, uncertainty_per_degK=0)
]
entry = ComputedEntry("Na5Cl5", 6.9, energy_adjustments=ealist)
assert entry.correction == 20
entry.normalize()
assert entry.correction == 4
for ea in entry.energy_adjustments:
assert ea.value == 1
def test_normalize_not_in_place(self):
ealist = [
ManualEnergyAdjustment(5),
ConstantEnergyAdjustment(5),
CompositionEnergyAdjustment(1, 5, uncertainty_per_atom=0, name="Na"),
TemperatureEnergyAdjustment(0.005, 100, 10, uncertainty_per_deg=0),
]
entry = ComputedEntry("Na5Cl5", 6.9, energy_adjustments=ealist)
normed_entry = entry.normalize(inplace=False)
entry.normalize()
self.assertEqual(normed_entry.as_dict(), entry.as_dict())
def test_manual_energy_adjustment():
ea = ManualEnergyAdjustment(10)
assert ea.name == "Manual energy adjustment"
assert ea.value == 10
assert ea.description == "Manual energy adjustment (10.000 eV)"