def test_bond_check():
bond1 = 1.4
bond2 = 1.7
observed1 = ga.bond_check(bond1)
observed2 = ga.bond_check(bond2)
assert observed1 == True
assert observed2 == False
def test_bond_check_false():
bond_len = 1.2
min = 0
max = 1.0
observed = ga.bond_check(bond_len, min, max)
assert observed == False
def test_bond_check():
distance = 0.3
expected = True
observed = ga.bond_check(distance)
assert observed == expected
def test_bond_check():
distance = 1
minimum = 0
maximum = 1.5
expected = True
oberved = ga.bond_check(distance, minimum, maximum)
assert oberved == expected
def test_bond_check_true():
bond1 = 0.9
minimum_value = 0
maximum_value = 1.5
observed = ga.bond_check(bond1, minimum_value, maximum_value)
assert observed == True
def test_bond_check_false():
bond1 = 17.0
minimum_value = 0
maximum_value = 1.5
observed = ga.bond_check(bond1, minimum_value, maximum_value)
assert observed == False
def test_bond_check():
expected = True
observed = ga.bond_check(5, min_d=3, max_d=6) #changing fxn arguments
assert observed == expected
# Misc. Notes
# Run pytest -v
# The “-v” flag stands for verbose. It tells pytest to print more information when it runs the tests.
def test_bond_check_false():
bond_length = 3.0
observed = ga.bond_check(bond_length)
assert observed == False
def test_bond_check():
atom_distance = 1.5
expected = True
observed = ga.bond_check(atom_distance)
assert observed == expected
def test_bond_check_1_5():
bond_distance = 1.5
expected = True
observed = ga.bond_check(bond_distance)
assert observed == expected
if atom_distance > minimum_length and atom_distance <= maximum_length:
return True
else:
return False
def test_bond_check_negative():
distance = -1
expected = False
calculated = ga.bond_check(distance)
assert expected == calculated
def test_bond_check_negative():
distance = -1
expected = False
with pytest.raises(ValueError)
calculated = ga.bond_check(distance)
#Write an exception into your open_xyz function where you check the file extension of the file name. Raise a ValueError if the file extension is not .xyz. Write a test to go with your new value error.
def open_xyz(filename):
fpath, extension = os.path.splitext(filename)
if extension.lower() != '.xyz':
raise ValueError("Incorrect file type! File must be type xyz")
xyz_file = numpy.genfromtxt(fname=filename, skip_header=2, dtype='unicode')
symbols = xyz_file[:,0]
coord = (xyz_file[:,1:])
coord = coord.astype(numpy.float)
return symbols, coord
def test_bond_check_edge_2_5():
atom_distance = 2.5
expected = False
observed = ga.bond_check(atom_distance)
assert observed == expected
def test_bond_check_true():
bond_len = 1.2
observed = ga.bond_check(bond_len)
assert observed == True
def test_bond_check():
bond_distance_test = 2.0
observed2 = ga.bond_check(bond_distance_test)
assert observed2 == False
def test_bond_check_negative():
distance = -1
expected = False
with pytest.raises(ValueError):
oberved = ga.bond_check(distance)
def test_bond_check_negative2():
atom_distance = -1
expected = False
with pytest.raises(ValueError):
calculated = ga.bond_check(distance)
assert observed == calculated
def test_bond_check_negative1():
atom_distance = -1
expected = False
observed = ga.bond_check(atom_distance)
assert observed == expected
def test_bond_check_true():
bond_length = 1.4
observed = ga.bond_check(bond_length)
assert observed == True
def test_bond_check_false():
atom_distance = 2
expected = False
observed = ga.bond_check(atom_distance)
assert observed == expected
def test_bond_check_false():
big_dist = 1.7
big_obs = ga.bond_check(big_dist)
assert big_obs == False
def test_bond_check_error():
bond_length = 'a'
with pytest.raises(TypeError):
observed = ga.bond_check(bond_length)
def test_bond_check_1p6():
distance = 1.6
expected = False
observed = ga.bond_check(distance)
assert observed == expected
def test_bond_check_true():
gud_dist = 1.2
gud_obs = ga.bond_check(gud_dist)
assert gud_obs == True
def test_bond_check_false():
"""A test for the bond check function"""
bond_length = 3.0
observed = ga.bond_check(bond_length)
assert observed == False
def test_bond_check_1p6():
bond_distance = 1.6
expected = False
observed = ga.bond_check(bond_distance)
assert expected == observed
def test_bond_check_true():
"""A test for the bond check function"""
bond_length = 1.4
observed = ga.bond_check(bond_length)
assert observed == True
def test_bond_check_0():
bond_distance = 0
expected = False
observed = ga.bond_check(bond_distance)
assert observed == expected
def test2_bond_check():
atom_distance = 1.6
expected = False
observed = ga.bond_check(atom_distance)
assert observed == expected
def test_bond_check_negative():
distance = -1
expected = False
calculated = ga.bond_check(distance)
assert expected == calculated
def test_bond_check_true():
bond_distance = 1.4
min = 0
max = 1.5
observed = ga.bond_check(bond_distance, min, max)
assert observed == True
