`statistical_inefficiency` should raise an error when not given `series`

alchemistry / alchemlyb

the simple alchemistry library

https://alchemlyb.readthedocs.io

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`statistical_inefficiency` should raise an error when not given `series` #337

Closed VOD555 closed 9 months ago

VOD555 commented 9 months ago

The currunt statistical_inefficiency in preprocessing.subsampling will not do the subsampling when not given the series input and does not raise an error or any massage to show that it's not doing the job. This makes it misleading for one using it.

https://github.com/alchemistry/alchemlyb/blob/862343b7365114cef5aea82243715935f0af6e61/src/alchemlyb/preprocessing/subsampling.py#L530C10-L530C10

xiki-tempula commented 9 months ago

Sorry upon a closer look, this seems to be a feature which has been supported since god knows when. When series is not provided, the statistical_inefficiency could provide a high level function that could be used to massage the data. For example, statistical_inefficiency(unsorted, None, sort=True) would sort the dataframe. I could however, issue an warning.