In the context of #201 it became apparent that the order of columns in a DataFrame can become important if care is not taken to access the correct columns via .loc (and instead .iloc is used, assuming a specific ordering of columns).
#201 (comment) raises the question if alchemlyb should (or can) make guarantees about how dataframes are structured.
The Standard Forms of Raw Data only state what the column labels are but not the order. The examples seem to imply that, for instance, lambda columns are ordered from 0 to 1, but this is not actually stated, and hence no guarantee is actually made.
- Should we ensure that columns in dfs are ordered in a canonical manner (which would need to be defined)?
- Should we add a warning or note to the docs that order is not guaranteed?
In the context of #201 it became apparent that the order of columns in a DataFrame can become important if care is not taken to access the correct columns via
.loc(and instead.ilocis used, assuming a specific ordering of columns).#201 (comment) raises the question if alchemlyb should (or can) make guarantees about how dataframes are structured.
The Standard Forms of Raw Data only state what the column labels are but not the order. The examples seem to imply that, for instance, lambda columns are ordered from 0 to 1, but this is not actually stated, and hence no guarantee is actually made.