[ase-users] Question about calculators

[Ask Hjorth Larsen]

Hello

What if an unrelated attribute error happens in the function call? This
function seems very broken still. Should the calculator object not be the
one to raise notimpl.?

Or one could separately do meth = calc.get_charges then meth() to catch the
exception correctly.

Best regards
Ask
El 10/11/2014 08:23, "Jakob Schiøtz" <schiotz at fysik.dtu.dk> escribió:

> Your first edit, the return statement, is of course correct.  The fix has
> apparently already been made in the code (quite recent change, the return
> statement is inside the try clause, but that is ok).
>
> The second is not correct.  You need the two selfs, the first one
> self._calc identifies the calculator.  The second self is passed as an
> argument to the calculator, as one calculator may be used for several
> atoms, so it needs to know which atoms it is operating on.
>
> Thank you very much for your bug report!
>
> Best regards
>
> Jakob
>
>
>
> On 10 Nov 2014, at 3:13, Eric Smoll ericsmoll at gmail.com wrote:
>
> > Hello ASE users,
> >
> > There are two errors in the "get_charges" method of the "Atoms" class
> that prevents calculators from returning charge information to the atoms
> class via the calculator "get_charge()" method.
> >
> > This is the original:
> >
> >  601     def get_charges(self):
> >  602         """Get calculated charges."""
> >  603         if self._calc is None:
> >  604             raise RuntimeError('Atoms object has no calcula
> >  605         try:
> >  606             charges = self._calc.get_charges(self)
> >  607         except AttributeError:
> >  608             raise NotImplementedError
> >
> > This is a corrected version:
> >
> >  601     def get_charges(self):
> >  602         """Get calculated charges."""
> >  603         if self._calc is None:
> >  604             raise RuntimeError('Atoms object has no calcula
> >  605         try:
> >  606             charges = self._calc.get_charges()
> >  607         except AttributeError:
> >  608             raise NotImplementedError
> >  609         return charges
> >
> > I made two edits. 1.) There was no return statement so even if a
> NotImplementedError was not thrown, nothing was returned.
> > 2.) the "get_charges" method on line 606 has 2 references to "self."
> >
> > Best,
> > Eric
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
> --
> Jakob Schiøtz, professor, Ph.D.
> Department of Physics
> Technical University of Denmark
> DK-2800 Kongens Lyngby, Denmark
> http://www.fysik.dtu.dk/~schiotz/
>
>
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
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>
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