def test_read_ts_coords2():
'''
Test that read_structs(filename) returns a list of 4 lists:
of correct length and correct type.
'''
filename = '../data/ts_coords.txt'
structs = tsp.read_structs(filename)
for item in structs:
assert len(item) == 38
for item in structs[0]:
for subitem in item:
assert isinstance(subitem, str)
for item in structs[1]:
for subitem in item:
assert isinstance(subitem, float)
for item in structs[2]:
for subitem in item:
assert isinstance(subitem, float)
for item in structs[3]:
for subitem in item:
assert isinstance(subitem, float)
def test_read_structs_e():
'''
Test that read_structs(filename) returns a list of 4 lists
of the expected length
Completes unfinished atoms with `nan`
'''
expect = 4
filename = '../data/test_structs_e.txt'
structs = tsp.read_structs(filename)
assert len(structs) == expect
for item in structs:
assert len(item) == 3
assert len(item[0]) == 2
assert len(item[1]) == 4
assert len(item[2]) == 6
# Check that z[1][1:] are `nan`
for value in structs[3][1][1:]:
assert np.isnan( value )
# Check that y[1][2:] are `nan`
for value in structs[2][1][2:]:
assert np.isnan( value )
# Check that x[1][3] are `nan`
for value in structs[1][1][3:]:
assert np.isnan( value )
def test_read_structs_g():
'''
Test that read_structs(filename) returns a list of 4 lists
of the expected length
Completes unfinished atoms with `nan`
'''
filename = '../data/test_structs_g.txt'
try:
structs = tsp.read_structs(filename)
except Exception as err:
assert err.args[0] == 'File termination Error'
else:
raise Exception('Expected file termination error not raised')
def test_proc_struct_e():
'''
Test that proc_structs(filename) counts structs/atoms
'''
filename = '../data/test_structs_e.txt'
structs = tsp.read_structs(filename)
struct_info = tsp.proc_structs(structs)
num_structs = 3
num_atoms = [2, 4, 6]
assert struct_info[0] == num_structs
assert struct_info[1] == num_atoms
def test_proc_struct_e2():
'''
Test that proc_structs(filename) identifies invalids
'''
filename = '../data/test_structs_e.txt'
structs = tsp.read_structs(filename)
struct_info = tsp.proc_structs(structs)
num_inv = 1
list_inv = [1]
assert struct_info[2][0] == num_inv
assert struct_info[2][1] == list_inv
def test_read_structs_a():
'''
Test that read_structs(filename) returns a list of 4 lists:
of the expected length
'''
expect = 4
filename = '../data/test_structs_a.txt'
structs = tsp.read_structs(filename)
assert len(structs) == expect
for item in structs:
assert len(item) == 1
assert len(item[0]) == 2
def test_read_ts_coords():
'''
Test that read_structs(filename) returns a list of 4 lists(of lists)
'''
expect = 4
filename = '../data/ts_coords.txt'
structs = tsp.read_structs(filename)
assert len(structs) == expect
for item in structs:
assert isinstance(item, list)
for subitem in item:
assert isinstance(subitem, list)
def test_proc_ts_coords():
'''
Test that proc_structs(filename) counts structs/atoms
'''
filename = '../data/ts_coords.txt'
structs = tsp.read_structs(filename)
struct_info = tsp.proc_structs(structs)
num_structs = 38
num_atoms = [
35, 44, 38, 44, 50, 38, 50, 32, 41, 35, 41, 38, 41, 47, 47, 41, 35, 41,
41, 41, 41, 32, 50, 41, 47, 32, 47, 44, 38, 41, 47, 41, 44, 44, 38, 44,
38, 44
]
assert struct_info[0] == num_structs
assert struct_info[1] == num_atoms
