def test_math(self):
fepot = ChemicalPotential({"Fe": 1})
opot = ChemicalPotential({"O": 2.1})
pots = ChemicalPotential({"Fe": 1, "O": 2.1})
potsx2 = ChemicalPotential({"Fe": 2, "O": 4.2})
feo2 = Composition("FeO2")
# test get_energy()
self.assertAlmostEqual(pots.get_energy(feo2), 5.2)
self.assertAlmostEqual(fepot.get_energy(feo2, False), 1)
self.assertRaises(ValueError, fepot.get_energy, feo2)
# test multiplication
self.assertRaises(TypeError, lambda: (pots * pots))
self.assertDictEqual(pots * 2, potsx2)
self.assertDictEqual(2 * pots, potsx2)
# test division
self.assertDictEqual(potsx2 / 2, pots)
self.assertRaises(TypeError, lambda: (pots / pots))
self.assertRaises(TypeError, lambda: (pots / feo2))
# test add/subtract
self.assertDictEqual(pots + pots, potsx2)
self.assertDictEqual(potsx2 - pots, pots)
self.assertDictEqual(fepot + opot, pots)
self.assertDictEqual(fepot - opot, pots - opot - opot)
def test_math(self):
fepot = ChemicalPotential({"Fe": 1})
opot = ChemicalPotential({"O": 2.1})
pots = ChemicalPotential({"Fe": 1, "O": 2.1})
potsx2 = ChemicalPotential({"Fe": 2, "O": 4.2})
feo2 = Composition("FeO2")
# test get_energy()
self.assertAlmostEqual(pots.get_energy(feo2), 5.2)
self.assertAlmostEqual(fepot.get_energy(feo2, False), 1)
self.assertRaises(ValueError, fepot.get_energy, feo2)
# test multiplication
self.assertEqual(pots.__mul__(pots), NotImplemented)
self.assertDictEqual(pots * 2, potsx2)
self.assertDictEqual(2 * pots, potsx2)
# test division
self.assertDictEqual(potsx2 / 2, pots)
self.assertEqual(pots.__div__(pots), NotImplemented)
self.assertEqual(pots.__div__(feo2), NotImplemented)
# test add/subtract
self.assertDictEqual(pots + pots, potsx2)
self.assertDictEqual(potsx2 - pots, pots)
self.assertDictEqual(fepot + opot, pots)
self.assertDictEqual(fepot - opot, pots - opot - opot)
def test_math(self):
fepot = ChemicalPotential({'Fe': 1})
opot = ChemicalPotential({'O': 2.1})
pots = ChemicalPotential({'Fe': 1, 'O': 2.1})
potsx2 = ChemicalPotential({'Fe': 2, 'O': 4.2})
feo2 = Composition('FeO2')
# test get_energy()
self.assertAlmostEqual(pots.get_energy(feo2), 5.2)
self.assertAlmostEqual(fepot.get_energy(feo2, False), 1)
self.assertRaises(ValueError, fepot.get_energy, feo2)
# test multiplication
self.assertRaises(TypeError, lambda: (pots * pots))
self.assertDictEqual(pots * 2, potsx2)
self.assertDictEqual(2 * pots, potsx2)
# test division
self.assertDictEqual(potsx2 / 2, pots)
self.assertRaises(TypeError, lambda: (pots / pots))
self.assertRaises(TypeError, lambda: (pots / feo2))
# test add/subtract
self.assertDictEqual(pots + pots, potsx2)
self.assertDictEqual(potsx2 - pots, pots)
self.assertDictEqual(fepot + opot, pots)
self.assertDictEqual(fepot - opot, pots - opot - opot)
def test_init(self):
d = {'Fe': 1, Element('Fe'): 1}
self.assertRaises(ValueError, ChemicalPotential, d)
for k in ChemicalPotential(Fe=1).keys():
self.assertIsInstance(k, Element)
