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)"