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Draft: ENH: atoms | add `get_fractional_coordinates()` that does just this

Florian Knoop requested to merge flokno/ase:fractional_positions into master

To resolve the recent issue of having atoms.get_scaled_positions() return wrapped positions per default for compatibility reasons, as discussed e.g. in !1468 (merged) #487 (closed) !1534 (merged)

To Do:

  • Put the code in get_fractional_coordinates() and let get_scaled_positions() be the wrapper.
  • Update Cell object accordingly: cell.scaled_positions() -> cell.fractional_coordinates()
  • Update the main doc pages (on Atoms, and other visible places), maybe git grep will show some important places. Basically make it clear to the world that this is what we'll do.
  • Substitute all the calls everywhere so we do it the new way
  • Use warnings.warn(..., DeprecationWarning) in the old one. Note that DeprecationWarning isn't visible by default and hence won't bother anyone except those who want to be bothered.
Edited by Florian Knoop

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