[ase-users] Update to IUPAC 2016 elemental weights - discussion

[Tristan Maxson]

I have been watching this issue for a while,  even if the values are
updated I believe we should keep the old values around for backwards
compatibility.  A environment variable could also be available for picking
a default set if need be (defaulting to the most recent).  This would help
with keeping consistent values during a project without having to modify
all of the scripts if a new version of GPAW is being used (either out of
need or wanting to simply use up to date software).  This could also be
useful for changing default sets for people that have different needs
(average isotope vs most common).

ASE_ISOTOPES=IUPAC-Nov2016

Thank you,
Tristan Maxson

On Wed, Dec 7, 2016 at 8:50 PM, Rasmus Karlsson via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

>
> Tom Daff via ase-users writes:
>
> > Dear Users,
> >
> > As suggested by Jens, feedback is greatly welcomed on a merge request
> > that I submitted recently:
> >
> > https://gitlab.com/ase/ase/merge_requests/360
> >
> > IUPAC regularly revises the names and atomic weights of the elements.
> > Their most recent publication on the weights can be found in Pure and
> > Applied chemistry (https://doi.org/10.1515/pac-2015-0305).  The masses
> > in ase have been the same since the beginning, but I have proposed
> > updating them to be in line with the most up-to-date values. There are a
> > few issues which should probably be discussed first:
> >
> >  * Changing the weights will change the results of some calculations.
> > Most values are the same to 4 or 5 significant figures, however changing
> > the weights will cause slight changes in things like MD, centre of mass,
> > phonons. Should anything be done about this? Some of the calculator
> > tests may be affected too.
> >
>
> The most recent values should be used. If tests break, they should be
> fixed.
>
> >  * Some atomic weights are expressed as intervals. The masses of
> > isotopes can be measured more precisely than their relative abundances
> > so a range of expected values is given. IUPAC also has "conventional"
> > values which are to be used where an interval can't be used. In some
> > cases these end up with fewer digits of precision than ase already
> > included (e.g H was previously 1.00794 but is actually defined as the
> > interval [1.00784, 1.00811], with a conventional value of 1.008). I
> > think that the conventional values are the correct ones to use for these
> > cases.
>
> Agree.
>
> >
> >  * How should these be updated in future? The weight of Ytterbium will
> > be changed next year, and the weights could be revised every few years.
> >
>
> They should be updated when IUPAC does so, and as was noted by Eric
> Hermes, changes should be made clear in the changenotes.
>
> >  * Is NaN still the correct value to use for elements without a
> > statistically defined weight? Since NaN's can propagate silently, you
> > can end up with nonsense results which are hard to track down. None
> > would be more likely to raise an error, or errors could be raised when
> > accessing missing weights, or the mass of an isotope could be added as a
> > place-holder instead.
> >
> > Thanks,
> >
> > Tom
> > _______________________________________________
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> > ase-users at listserv.fysik.dtu.dk
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>
>
> --
> Rasmus Karlsson, PhD
> _______________________________________________
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