Traceback (most recent call last):
File "/app/nomad/processing/data.py", line 460, in parsing
self._parser_results, logger=logger)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 1050, in parse
self.parse_configurations(n)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 886, in parse_configurations
sec_scc = self.parse_scc(calculation)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 795, in parse_scc
sec_frequencies.x_gaussian_red_masses = reduced_masses.to('kg').magnitude
File "/usr/local/lib/python3.7/site-packages/pint/quantity.py", line 661, in to
magnitude = self._convert_magnitude_not_inplace(other, *contexts, **ctx_kwargs)
File "/usr/local/lib/python3.7/site-packages/pint/quantity.py", line 610, in _convert_magnitude_not_inplace
return self._REGISTRY.convert(self._magnitude, self._units, other)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 954, in convert
return self._convert(value, src, dst, inplace)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 1840, in _convert
return super()._convert(value, src, dst, inplace)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 1442, in _convert
return super()._convert(value, src, dst, inplace)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 1003, in _convert
value = value * factor
numpy.core._exceptions._UFuncNoLoopError: ufunc 'multiply' did not contain a loop with signature matching types (dtype('<U32'), dtype('<U32')) -> dtype('<U32')
Traceback (most recent call last):
File "/app/nomad/processing/data.py", line 460, in parsing
self._parser_results, logger=logger)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 1050, in parse
self.parse_configurations(n)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 886, in parse_configurations
sec_scc = self.parse_scc(calculation)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 655, in parse_scc
sec_scc.energy_total = energy_total[-1]
File "/app/nomad/metainfo/metainfo.py", line 879, in __setattr__
return super().__setattr__(name, value)
File "/app/nomad/metainfo/metainfo.py", line 2141, in __set__
obj.m_set(self, value)
File "/app/nomad/metainfo/metainfo.py", line 986, in m_set
value = self.__to_np(quantity_def, value)
File "/app/nomad/metainfo/metainfo.py", line 952, in __to_np
value = value.to(quantity_def.unit).magnitude
File "/usr/local/lib/python3.7/site-packages/pint/quantity.py", line 661, in to
magnitude = self._convert_magnitude_not_inplace(other, *contexts, **ctx_kwargs)
File "/usr/local/lib/python3.7/site-packages/pint/quantity.py", line 610, in _convert_magnitude_not_inplace
return self._REGISTRY.convert(self._magnitude, self._units, other)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 954, in convert
return self._convert(value, src, dst, inplace)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 1840, in _convert
return super()._convert(value, src, dst, inplace)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 1442, in _convert
return super()._convert(value, src, dst, inplace)
File "/usr/local/lib/python3.7/site-packages/pint/registry.py", line 1003, in _convert
value = value * factor
TypeError: can't multiply sequence by non-int of type 'float'
Traceback (most recent call last):
File "/app/nomad/processing/data.py", line 460, in parsing
self._parser_results, logger=logger)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 1050, in parse
self.parse_configurations(n)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 885, in parse_configurations
sec_system = self.parse_system(n_run, calculation)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 869, in parse_system
orientation = np.reshape(orientation, (len(orientation) // 6, 6)).T
File "<__array_function__ internals>", line 6, in reshape
File "/usr/local/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 299, in reshape
return _wrapfunc(a, 'reshape', newshape, order=order)
File "/usr/local/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 58, in _wrapfunc
return bound(*args, **kwds)
ValueError: cannot reshape array of size 55 into shape (9,6)
Traceback (most recent call last):
File "/app/nomad/processing/data.py", line 460, in parsing
self._parser_results, logger=logger)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 1050, in parse
self.parse_configurations(n)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 886, in parse_configurations
sec_scc = self.parse_scc(calculation)
File "/usr/local/lib/python3.7/site-packages/gaussianparser/gaussian_parser.py", line 751, in parse_scc
values = np.reshape(values, (len(values), 1, len(values[0])))
File "<__array_function__ internals>", line 6, in reshape
File "/usr/local/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 299, in reshape
return _wrapfunc(a, 'reshape', newshape, order=order)
File "/usr/local/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 55, in _wrapfunc
return _wrapit(obj, method, *args, **kwds)
File "/usr/local/lib/python3.7/site-packages/numpy/core/fromnumeric.py", line 44, in _wrapit
result = getattr(asarray(obj), method)(*args, **kwds)
ValueError: cannot reshape array of size 2 into shape (2,1,677)
