Re: [h5md-user] Suggestion

[Felix Höfling]

Salut Pierre,

Am 04.11.2011, 16:53 Uhr, schrieb Pierre de Buyl
<address@hidden>:

> > Concerning the symmetry transformations discussed in length, I suggest a
> > proposals section in the draft. Communication of the proposed features
> > could help to avoid multiple or contradicting parallel developments.  
> > These
> > features are not yet part of the specification, but have successfully  
> > been
> > implemented by at least one party and are actively used. Before somebody
> > else independently adds a new feature, the adaption of one of these
> > proposals can be considered.
>
> Who is using those symmetries in a HDF5 file ? I agree anyway that they
> should be postponed to a next release.
I think Konrad does, but he shall speak for himself.

My actual question was how to handle proposed features, and I thought
something like Python's PEPs (in a simplified form) could be useful.

>     3. Regarding the box size, I have another point. A box size  
> information for
>       the /initial/ size of the box, for instance, would go in  
> parameters as well as
>       the information on its fate: fixed or not. That would depend on  
> the different
>       programs. The subsequent box size time series would go to  
> observables.
I feel this is a pragmatic solution for the box size I can live with. On
the long run, we will see whether it will need a revision. (Still, a
sensible interpretation of the trajectory data requires the current box
size, the initial one won't suffice.)

> Finally, I don't think that the issue of mandatory group is that  
> relevant to this
> discussion. We might ask that only "h5md" is mandatory, even if such a  
> file
> would be useless.
I agree, the minimal H5MD file contains only the h5md group. But the
presence of any other group entails the presence of the 'parameters' group
with a minimal set of attributes (which may be specified in more detail?).

> Besides this endless discussion about the groups, I think the discussions
> have made our ideas quite mature on H5MD and that once this issue is
> solved, the rest of the discussions should go well.
>
> As there was no argument other than matters of principles supporting the
> location of data in observables/parameters, I am sure everyone will agree
> that we have to settle for a solution shortly.
If there are no other objections within the, say, next week, I suggest to
put the result of the discussion in the draft.

The really interesting part of the game comes when we share our H5MD
readers. I thought this was the main thrust for creating a common file
format.

Cheers,
Felix