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Description
Describe the bug
@barmoral and I are seeing the below when the uncertainty is undefined:
Traceback (most recent call last):
File "software/anaconda/env/evaluator-cuda118/lib/python3.12/site-packages/pint/facets/numpy/quantity.py", line 244, in __getattr__
return getattr(self._magnitude, item)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'float' object has no attribute 'unit'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "software/anaconda/env/evaluator-cuda118/lib/python3.12/site-packages/openff/evaluator/layers/layers.py", line 328, in _process_results
input_uncertainty = math.inf * matches[0].value.unit
^^^^^^^^^^^^^^^^^^^^^
File "software/anaconda/env/evaluator-cuda118/lib/python3.12/site-packages/pint/facets/numpy/quantity.py", line 246, in __getattr__
raise AttributeError(
AttributeError: Neither Quantity object nor its magnitude (0.90329) has attribute 'unit'. Did you mean: 'units'?
To Reproduce
Run a benchmark of a dataset where one or more properties has the uncertainty undefined.
e.g.
Output
Computing environment (please complete the following information):
- Operating system
- Output of running
conda list
Additional context
I think this is just a typo and we did mean "units" there. A test should probably not try to run through the entire process of simulating something, but instead focus on the _process_results
method.
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