def test_read_zmatrix(self):
contents = '''$moLEcule
1 2
S
C 1 1.726563
H 2 1.085845 1 119.580615
C 2 1.423404 1 114.230851 3 -180.000000 0
H 4 1.084884 2 122.286346 1 -180.000000 0
C 4 1.381259 2 112.717365 1 0.000000 0
H 6 1.084731 4 127.143779 2 -180.000000 0
C 6 1.415867 4 110.076147 2 0.000000 0
F 8 1.292591 6 124.884374 4 -180.000000 0
$end
$reM
BASIS = 6-31+G*
EXCHANGE = B3LYP
jobtype = freq
$end
'''
qctask = QcTask.from_string(contents)
ans = '''$molecule
1 2
S 0.00000000 0.00000000 0.00000000
C 0.00000000 0.00000000 1.72656300
H -0.94431813 0.00000000 2.26258784
C 1.29800105 -0.00000002 2.31074808
H 1.45002821 -0.00000002 3.38492732
C 2.30733813 -0.00000003 1.36781908
H 3.37622632 -0.00000005 1.55253338
C 1.75466906 -0.00000003 0.06427152
F 2.44231414 -0.00000004 -1.03023099
$end
$rem
jobtype = freq
exchange = b3lyp
basis = 6-31+g*
$end
'''
ans_tokens = ans.split('\n')
ans_text_part = ans_tokens[:2] + ans_tokens[11:]
ans_coords_part = ans_tokens[2:11]
converted_tokens = str(qctask).split('\n')
converted_text_part = converted_tokens[:2] + converted_tokens[11:]
converted_coords_part = converted_tokens[2:11]
self.assertEqual(ans_text_part, converted_text_part)
for ans_coords, converted_coords in zip(ans_coords_part,
converted_coords_part):
ans_coords_tokens = ans_coords.split()
converted_coords_tokens = converted_coords.split()
self.assertEqual(ans_coords_tokens[0], converted_coords_tokens[0])
xyz1 = ans_coords_tokens[1:]
xyz2 = converted_coords_tokens[1:]
for t1, t2 in zip(xyz1, xyz2):
self.assertTrue(abs(float(t1)-float(t2)) < 0.0001)
def from_string_verify(self, contents, ref_dict):
qctask = QcTask.from_string(contents)
d2 = qctask.to_dict
self.assertEqual(ref_dict, d2)