def water_molecule():
name = 'water'
symbols = ['H', 'O', 'H']
coordinates = np.array([[2, 0, 0], [0, 0, 0], [-2, 0, 0]])
water = geometry_analysis.Molecule(name, symbols, coordinates)
return water
def test_create_failuture():
name = 25
symbols = ["H", "H", "O"]
coordinates = np.zeros([3, 3])
with pytest.raises(TypeError):
water = geometry_analysis.Molecule(name, symbols, coordinates)
def water_molecule():
name = "water"
symbols = ["H", "O", "H"]
coordinates = np.array([[2, 0, 0], [0, 0, 0], [-2, 0, 0]])
water = geometry_analysis.Molecule(name, symbols, coordinates)
return water
def test_create_failure(): #this function tests if an error is raised
name = 25
symbols = ["H", "O", "H"]
coordinates = np.zeros([3, 3])
with pytest.raises(TypeError): #we know what the error would be
water = geometry_analysis.Molecule(name, symbols, coordinates)
def test_molecules_set_coord():
name = 25 # this will be an error
symbols = ['H', 'O', 'H']
coordinates = np.array([[2, 0, 0], [0, 0, 0], [-2, 0, 0]])
# Test that the probe actualy rises an error
with pytest.raises(TypeError):
water = geometry_analysis.Molecule(name, symbols, coordinates)
def test_create_failure():
name = 25
symbols = ["H", "O", "H"]
coordinates = np.zeros([3, 3])
## Intentional fail becaause name isn't string
with pytest.raises(TypeError):
water = geometry_analysis.Molecule(name, symbols, coordinates)
def test_create_failure():
name = 25
symbols = ["H", "O", "H"]
coordinates = np.array([[1.43, 0, 0.83], [0,0,0], [-1.43, 0, 0.83]])
with pytest.raises(TypeError):
water_molecule = geometry_analysis.Molecule(name, symbols, coordinates)
def test_create_failure():
"""Test to see if passing incorrect type raises errors
"""
coordinates = np.array([[2, 0, 0], [0, 0, 0], [-2, 0, 0]])
with pytest.raises(
TypeError
): #This ensures that a TypeError being raised results in a PASS, since that's what we want the code to do.
name = 25
symbols = ["H", "O", "H"]
water = geometry_analysis.Molecule(name, symbols, coordinates)
def test_butane_bonds(butane_molecule):
my_molecule = geometry_analysis.Molecule("butane", butane_molecule[0].symbols, butane_molecule[0].geometry )
known_bonds = butane_molecule[0].connectivity
calculated_bonds = my_molecule.bonds
calculated_keys = list(my_molecule.bonds.keys())
assert len(known_bonds) == len(calculated_bonds)
for i in range(len(known_bonds)):
assert known_bonds[i][:2] == calculated_keys[i]