def test_read_write_basis(file_path):
# needed to be tested to make sure something isn't left
# out of the sort lists, etc
full_path = os.path.join(_data_dir, file_path)
full_path_new = full_path + '.new'
data = fileio.read_json_basis(full_path)
fileio.write_json_basis(full_path_new, data)
os.remove(full_path_new)
am = [a[0] for a in am]
if len(set(am)) != len(am):
raise RuntimeError("Duplicate AM?")
# Now loop over the shells and trim
old_shells = sorted(eldata.pop('electron_shells'),
key=lambda x: x['angular_momentum'][0])
for idx2, sh in enumerate(old_shells):
if idx2 >= len(el_split):
continue
shell_split = el_split[idx2]
n = int(shell_split[:-1])
amchar = shell_split[-1]
assert lut.amchar_to_int(amchar) == sh['angular_momentum']
sh['coefficients'] = sh['coefficients'][:n]
new_shells.append(sh)
eldata['electron_shells'] = new_shells
# Remove elements that aren't in the new contraction
for el in missing_el:
new_basis['elements'].pop(el)
new_basis = manip.prune_basis(new_basis)
fileio.write_json_basis(name + '.1.json', new_basis)