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Re: [h5md-user] New commits, "id" and rc

From: Peter Colberg
Subject: Re: [h5md-user] New commits, "id" and rc
Date: Tue, 31 Jul 2012 12:08:46 -0400
User-agent: Mutt/1.5.21 (2010-09-15)

On Tue, Jul 31, 2012 at 05:45:23PM +0200, Felix Höfling wrote:
> I have some minor suggestions for "observables", see the attached
> commit. Mainly, I think we should make it possible to have subgroups
> for storing partial pressures or partial energy contributions.
> Global quantities shall be stored at the top level still. If you
> agree I will upload the commit.

This is a good point, and I would like to extend it a bit.

When I read through the specification, I stumbled upon the explicit
mentioning of observables ("temperature", "total_energy", …), and
also noticed that "pressure" was missing (which Felix has fixed in
his patch).

The selection of observables seems a bit arbitrary to me, and I wonder
what exactly we should standardise for the observables group. I regard
as important the specification of time-dependent data sets. But
besides that, I do not see the point of restricting the group
structure or dataset names of the observables group, unless we
restrict the H5MD file format to applications that define these

What do you think about the specification of observables? Should
H5MD specify only the use of time-dependent datasets in observables,
or should it also specify exact names and physical interpretation?


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