def test_normalize(self):
entry = ComputedEntry("Fe6O9", 6.9, correction=1)
entry.normalize()
self.assertEqual(entry.composition.formula, "Fe2 O3")
self.assertAlmostEqual(entry.uncorrected_energy, 6.9/3)
self.assertAlmostEqual(entry.correction, 1/3)
self.assertAlmostEqual(entry.energy * 3, 6.9 + 1)
entry.normalize("atom")
self.assertEqual(entry.composition.formula, "Fe0.4 O0.6")
self.assertAlmostEqual(entry.uncorrected_energy, 6.9/15)
self.assertAlmostEqual(entry.correction, 1/15)
self.assertAlmostEqual(entry.energy * 15, 6.9 + 1)
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_normalize(self):
entry = ComputedEntry("Fe6O9", 6.9, correction=1)
entry_formula = entry.normalize()
self.assertEqual(entry_formula.composition.formula, "Fe2 O3")
self.assertAlmostEqual(entry_formula.uncorrected_energy, 6.9 / 3)
self.assertAlmostEqual(entry_formula.correction, 1 / 3)
self.assertAlmostEqual(entry_formula.energy * 3, 6.9 + 1)
self.assertAlmostEqual(entry_formula.energy_adjustments[0].value, 1 / 3)
entry_atom = entry.normalize("atom")
self.assertEqual(entry_atom.composition.formula, "Fe0.4 O0.6")
self.assertAlmostEqual(entry_atom.uncorrected_energy, 6.9 / 15)
self.assertAlmostEqual(entry_atom.correction, 1 / 15)
self.assertAlmostEqual(entry_atom.energy * 15, 6.9 + 1)
self.assertAlmostEqual(entry_atom.energy_adjustments[0].value, 1 / 15)
