def test_amchar(am):
# Check that converting am characters, etc, is consistent
s = lut.amint_to_char([am])
assert am == lut.amchar_to_int(s)[0]
combined = list(range(am + 1))
s = lut.amint_to_char(combined)
assert combined == lut.amchar_to_int(s)
def test_amchar_special():
s = lut.amint_to_char([5, 6, 7])
assert s == 'hik'
s = lut.amint_to_char([5, 6, 7], hij=True)
assert s == 'hij'
s = lut.amint_to_char([0, 1])
assert s == 'sp'
s = lut.amint_to_char([0, 1], use_L=True)
assert s == 'l'
def test_amint_to_char_fail(am):
with pytest.raises(IndexError, match=r'Angular momentum.*(out of range|must be a positive)'):
lut.amint_to_char(am)
assert el1 == el2
assert name2 == 'ANO-RCC'
assert name1 in all_names
el = lut.element_Z_from_sym(el1, as_str=True)
assert el not in split_data[name1]
cont = re.findall(r'\d+[a-z]+', cont)
split_data[name1][el] = cont
print(split_data)
for name, el_cont_data in split_data.items():
print(name)
new_basis = api.get_basis(name)
for el, eldata in new_basis['elements'].items():
el_split = el_cont_data[el]
am = [sh['angular_momentum'] for sh in eldata['electron_shells']]
new_pattern = []
for sh in eldata['electron_shells']:
new_pattern.append('{}{}'.format(
len(sh['coefficients']),
lut.amint_to_char(sh['angular_momentum'])))
print(lut.element_sym_from_Z(el, True), ''.join(new_pattern))
assert new_pattern == el_split
print()