def test_scale_stoichiometry(self):
title = 'A'
energy = -100.0
stoichiometry = {'B': 1, 'C': 2}
calculation = Calculation(title=title,
energy=energy,
stoichiometry=stoichiometry)
self.assertEqual(calculation.scale_stoichiometry(2), {'B': 2, 'C': 4})
def test_mul( self ):
title = 'A'
energy = -100.0
stoichiometry = { 'B': 1, 'C': 2 }
calculation = Calculation( title=title, energy=energy, stoichiometry=stoichiometry )
calculation.scale_stoichiometry = Mock( return_value={ 'B': 2, 'C': 4 } )
new_calculation = calculation * 2
self.assertEqual( title, new_calculation.title )
self.assertEqual( energy * 2.0, new_calculation.energy )
self.assertEqual( { 'B': 2, 'C': 4 }, new_calculation.stoichiometry )
calculation.scale_stoichiometry.assert_called_with( 2 )
def test_mul(self):
title = 'A'
energy = -100.0
stoichiometry = {'B': 1, 'C': 2}
calculation = Calculation(title=title,
energy=energy,
stoichiometry=stoichiometry)
calculation.scale_stoichiometry = Mock(return_value={'B': 2, 'C': 4})
new_calculation = calculation * 2
self.assertEqual(title, new_calculation.title)
self.assertEqual(energy * 2.0, new_calculation.energy)
self.assertEqual({'B': 2, 'C': 4}, new_calculation.stoichiometry)
calculation.scale_stoichiometry.assert_called_with(2)
def test_truediv(self):
title = 'A'
energy = -100.0
stoichiometry = {'B': 4, 'C': 2}
calculation = Calculation(title=title,
energy=energy,
stoichiometry=stoichiometry)
with patch('vasppy.calculation.Calculation.__mul__') as mock_mul:
new_calculation = calculation / 2
mock_mul.assert_called_with(0.5)
def test_calculation_is_initialised(self):
this_title = 'A'
this_energy = -100.0
this_stoichiometry = {'B': 1, 'C': 2}
calculation = Calculation(title=this_title,
energy=this_energy,
stoichiometry=this_stoichiometry)
self.assertEqual(this_title, calculation.title)
self.assertEqual(this_energy, calculation.energy)
self.assertEqual(this_stoichiometry, calculation.stoichiometry)
def test_delta_E(self):
titles = ['A', 'B', 'C']
energies = [-50.5, -23.2, -10.1]
stoichiometries = [{'B': 1, 'C': 2}, {'B': 1, 'C': 1}, {'C': 1}]
calculations = [
Calculation(title=t, energy=e, stoichiometry=s)
for t, e, s in zip(titles, energies, stoichiometries)
]
self.assertAlmostEqual(
delta_E(reactants=[calculations[0]], products=calculations[1:3]),
+17.2)
def test_delta_E_raises_value_error_if_not_balanced(
self, mock_delta_stoichiometry):
titles = ['A', 'B', 'C']
energies = [-50.5, -23.2, -10.1]
stoichiometries = [{'B': 1, 'C': 2}, {'B': 1, 'C': 1}, {'C': 2}]
calculations = [
Calculation(title=t, energy=e, stoichiometry=s)
for t, e, s in zip(titles, energies, stoichiometries)
]
with self.assertRaises(ValueError):
delta_E(reactants=[calculations[0]], products=calculations[1:3])
mock_delta_stoichiometry.assert_called_with([calculations[0]],
calculations[1:3])
def test_scale_stoichiometry( self ):
title = 'A'
energy = -100.0
stoichiometry = { 'B': 1, 'C': 2 }
calculation = Calculation( title=title, energy=energy, stoichiometry=stoichiometry )
self.assertEqual( calculation.scale_stoichiometry( 2 ), { 'B': 2, 'C': 4 } )