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Re: [h5md-user] Suggestion
From: |
Felix Höfling |
Subject: |
Re: [h5md-user] Suggestion |
Date: |
Tue, 08 Nov 2011 15:51:35 +0100 |
User-agent: |
Opera Mail/11.52 (Linux) |
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