[ase-users] Atoms.set_calculator() deprecated?

[Jakob Schiøtz]

Hi all,

What was the reason for deprecating Atoms.set_calculator() in favor of just setting the .calc attribute?  It is still a function that is being called.

And more importantly: How the !€#% do I call that "function" (which is not a function, but a property) of the Atoms class, when I have a subclass that now has to overload the .calc property but needs to call the original not-quite-a-function.  With functions that is easy, but my Python-fu is insufficient to do this with properties.  I end up with infinite recursions no matter what I try.

Or would anybody object to partly reverting this change, un-deprecate Atoms.set_calculator() and letting Atoms.calc be a property calling the get/set functions which actually do the work?

Best regards

Jakob

--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/