def test_th():
with open("data/testfiles/MgH2O_6.xyz") as f:
molecule = f.readlines()
molecule.pop(0)
molecule.pop(0)
for i in range(len(molecule)):
molecule[i] = molecule[i].split()
A = dalsym.DALSYM(molecule)
A.symmetry_threshold = 10**-3
A.find_symmetry()
assert A.point_group == "Th"
A.symmetrize()
assert A.point_group == "Th"
lines = len(A.get_dalton_generator_file().split("\n"))
assert A.point_group == "Th"
assert lines == 15
def test_d5d_II():
"""Bug where C2p was identified wrong.
But where sigma_h was identified wrong, if principle_axis[0] == 0."""
with open("data/testfiles/ferrocene2.xyz") as f:
molecule = f.readlines()
molecule.pop(0)
molecule.pop(0)
for i in range(len(molecule)):
molecule[i] = molecule[i].split()
A = dalsym.DALSYM(molecule)
A.symmetry_threshold = 10**-3
A.find_symmetry()
assert A.point_group == "D5d"
A.symmetrize()
assert A.point_group == "D5d"
lines = len(A.get_dalton_generator_file().split("\n"))
assert A.point_group == "D5d"
assert lines == 15