Potential Gaussian parser v1.0.0 problem
This entry parses fine with v0.10.x: https://nomad-lab.eu/prod/rae/gui/entry/id/CzHuvadpTzq0Q0OIue8zFA/UhKeqiT5YT4yat9jol0sJpluZhQN/overview
But parsed with v1.0.0 results in this exception:
Traceback (most recent call last):
File "/app/nomad/processing/data.py", line 1061, in parsing
self._parser_results, logger=logger)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 1116, in parse
self.parse_configurations(n)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 926, in parse_configurations
sec_scc = self.parse_scc(calculation)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 823, in parse_scc
reduced_masses = np.hstack(reduced_masses) * ureg.amu
File "/usr/local/lib/python3.7/site-packages/pint/unit.py", line 291, in __array_ufunc__
**kwargs,
File "/usr/local/lib/python3.7/site-packages/pint/quantity.py", line 1655, in __array_ufunc__
return numpy_wrap("ufunc", ufunc, inputs, kwargs, types)
File "/usr/local/lib/python3.7/site-packages/pint/numpy_func.py", line 921, in numpy_wrap
return handled[name](*args, **kwargs)
File "/usr/local/lib/python3.7/site-packages/pint/numpy_func.py", line 303, in implementation
result_magnitude = func(*stripped_args, **stripped_kwargs)
numpy.core._exceptions._UFuncNoLoopError: ufunc 'multiply' did not contain a loop with signature matching types (dtype('<U7'), dtype('int64')) -> None
This happens not to all, but a large percentage (more than half) of all Gaussian calculations.
@ladinesa please have a look.