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Re: [h5md-user] Related tools

From: Pierre de Buyl
Subject: Re: [h5md-user] Related tools
Date: Thu, 1 Sep 2011 20:15:14 +0200

Le 31 août 11 à 09:32, Felix Höfling a écrit :
Am 30.08.2011, 16:46 Uhr, schrieb Pierre de Buyl

I think that we should set soon an additional page "Related tools" (or similar name) on the website where we could point to our respective implementations of H5MD. I would be ok to publish mine, in a development version, really soon as well as some Python scripts.

This may help potential adopters.

I stop creating new topics for today :-)


I agree with that. Although we should emphasise that such an H5MD toolset
would merely reflect the current development state and is far from a

I thought about a tool collection like

h5md plot ...
(basic plotting of observables etc., this could contain the existing
mdplot scripts after migration)

h5md compute ...
(computation of averages and fluctuations from the observables group,
e.g., temperature, pressure, specific heat, compressibility)

h5md cat ...
(glueing trajectory samples from several files together, I have a basic
variant for creating a layered system)

h5md fit ...
(this should be in combination with 'plot'. Probably it is better to provide an option --fit with specific plotting subroutines as automatic fitting without visual inspection is dangerous and something I don't want to promote.)
Hi Felix,

I was thinking of simply linking to tools that we, or other prospective H5MD users, create that are of general H5MD interest. Developping a common tool seems to me to a big task.


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