Oliver Beckstein

Do we want to start with adding sorting but not necessarily guarantee anything? We just have to make sure that docs, examples, and alchemlyb and the tests are all using...

I don't quite follow your comment: > To resolve the issue in https://github.com/alchemistry/alchemlyb/pull/201, we could do `delta_f_.loc[sorted(delta_f_.columns)[0]]`, but given that the dataframe is already sorted now, this would make no...

Note (from https://github.com/alchemistry/alchemlyb/pull/199#issuecomment-1177398645 ) that the data-loading functions will have to be converted to fixtures and then won't be usable as functions anymore.

@dotsdl what do we need here to get this in? I’m asking because if we want to do breaking changes then I’d rather do it sooner than later. Or we...

Do you suspect that there's something wrong with the data?

Did you check that this is what happens? Then the next stage would be to contact the original authors to verify that these nans belong there. Once this is all...

@xiki-tempula please remind me, what do we have to do here? In PR #184 we learned that the NAN should not really be in the dataset. But with #171 solved...

@dotsdl if you manage to give some thoughts to docs then this might be one of the examples to address.

@davidlmobley do we have an example for this case in alchemtest?

In the spirit of rapid development, I would suggest just making a quick and dirty PR and then work from there with code reviews (instead of waiting for the "perfect"...