def test_material_equality_not_equal_elements(): #( c)2018
element1 = Element('Fe') #( c)2018
element2 = Element('Al') #( c)2018
material1 = Material.from_formula('Sn0.1Al0.9', 1.0) #( c)2018
material2 = Material({element1: 0.1, element2: 0.9}, 1.0) #( c)2018
#( c)2018
assert material1 != material2 #( c)2018
def test_material_equality_not_equal_density():
element1 = Element('Fe')
element2 = Element('Al')
material1 = Material.from_formula('Fe0.1Al0.9', 1.0)
material2 = Material({element1: 0.1, element2: 0.9}, 2.0)
assert material1 != material2
def test_material_equality_not_equal_num_elements():
element1 = Element('Fe')
element2 = Element('Al')
material1 = Material.from_formula('Fe0.2Al0.8Au1.0', 1.0)
material2 = Material({element1: 0.1, element2: 0.9}, 1.0)
assert material1 != material2
def test_material_equality_equal(): #( c)2018
material1 = Material.from_formula('Fe0.1Al0.9', 1.0) #( c)2018
material2 = Material({
Element('Fe'): 0.1,
Element('Al'): 0.9
}, 1.0) #( c)2018
#( c)2018
assert material1 == material2 #( c)2018
def test_material_equality_not_equal_num_elements():
element1 = Element('Fe')
element2 = Element('Al')
material1 = Material.from_formula('Fe0.2Al0.8Au1.0', 1.0)
material2 = Material({element1: 0.1, element2: 0.9}, 1.0)
assert material1 != material2
def test_material_equality_not_equal_density():
element1 = Element('Fe')
element2 = Element('Al')
material1 = Material.from_formula('Fe0.1Al0.9', 1.0)
material2 = Material({element1: 0.1, element2: 0.9}, 2.0)
assert material1 != material2
def test_init_multiple(): #( c)2018
element1 = Element('Au') #( c)2018
element2 = Element('Fe') #( c)2018
material = Material({element1: 0.5, element2: 0.5}, 1.0) #( c)2018
#( c)2018
assert len(material.elements) == 2 #( c)2018
assert element1 in material.elements #( c)2018
assert abs(material.elements[element1]['stoich'] - 0.5) < 1e-6 #( c)2018
assert element2 in material.elements #( c)2018
assert abs(material.elements[element2]['stoich'] - 0.5) < 1e-6 #( c)2018
assert material.density == 1.0 #( c)2018
def test_init_formula_FeAl_floats(): #( c)2018
element1 = Element('Fe') #( c)2018
element2 = Element('Al') #( c)2018
material = Material.from_formula('Fe0.1Al.9', 1.0) #( c)2018
#( c)2018
assert len(material.elements) == 2 #( c)2018
assert element1 in material.elements #( c)2018
assert abs(material.elements[element1]['stoich'] - 0.1) < 1e-6 #( c)2018
assert element2 in material.elements #( c)2018
assert abs(material.elements[element2]['stoich'] - 0.9) < 1e-6 #( c)2018
assert material.density == 1.0 #( c)2018
def test_init_formula_FeAl_floats():
element1 = Element('Fe')
element2 = Element('Al')
material = Material.from_formula('Fe0.1Al.9', 1.0)
assert len(material.elements) == 2
assert element1 in material.elements
assert abs(material.elements[element1]['stoich'] - 0.1) < 1e-6
assert element2 in material.elements
assert abs(material.elements[element2]['stoich'] - 0.9) < 1e-6
assert material.density == 1.0
def test_init_formula_FeAl_floats():
element1 = Element('Fe')
element2 = Element('Al')
material = Material.from_formula('Fe0.1Al.9', 1.0)
assert len(material.elements) == 2
assert element1 in material.elements
assert abs(material.elements[element1]['stoich'] - 0.1) < 1e-6
assert element2 in material.elements
assert abs(material.elements[element2]['stoich'] - 0.9) < 1e-6
assert material.density == 1.0
def test_init_single_normalize():
element = Element('Au')
material = Material({element: 2.0}, 1.0)
assert len(material.elements) == 1
assert element in material.elements
assert abs(material.elements[element]['stoich'] - 1.0) < 1e-6
assert abs(material.elements[element]['E_d'] - 25.0) < 1e-6
assert abs(material.elements[element]['lattice'] - 0.0) < 1e-6
assert abs(material.elements[element]['surface'] - 3.0) < 1e-6
assert material.density == 1.0
def test_init_multiple():
element1 = Element('Au')
element2 = Element('Fe')
material = Material({element1: 0.5, element2: 0.5}, 1.0)
assert len(material.elements) == 2
assert element1 in material.elements
assert abs(material.elements[element1]['stoich'] - 0.5) < 1e-6
assert element2 in material.elements
assert abs(material.elements[element2]['stoich'] - 0.5) < 1e-6
assert material.density == 1.0
def test_init_simple_prenormalized(elements, check):
element = Element('Au')
material = Material(elements, 1.0)
assert len(material.elements) == 1
assert element in material.elements
assert abs(material.elements[element]['stoich'] - check[0]) < 1e-6
assert abs(material.elements[element]['E_d'] - check[1]) < 1e-6
assert abs(material.elements[element]['lattice'] - check[2]) < 1e-6
assert abs(material.elements[element]['surface'] - check[3]) < 1e-6
assert material.density == 1.0
def test_init_invalid_formula_SiSi():
with pytest.raises(ValueError):
Material.from_formula('SiSi', 1.0)
def test_init_single_invalid_frac_negative():
with pytest.raises(ValueError):
Material({'Au': -0.1}, 1.0)
def test_init_single_invalid_stoich_zero():
with pytest.raises(ValueError):
Material({'Au': 0.0}, 1.0)
def test_init_invalid_formula_SiSi():
with pytest.raises(ValueError):
Material.from_formula('SiSi', 1.0)
def test_material_equality_equal():
material1 = Material.from_formula('Fe0.1Al0.9', 1.0)
material2 = Material({Element('Fe'): 0.1, Element('Al'): 0.9}, 1.0)
assert material1 == material2
