Re: [h5md-user] Related tools

[Felix Höfling]

Am 30.08.2011, 16:46 Uhr, schrieb Pierre de Buyl
<address@hidden>:

> 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 :-)
>
> Pierre
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
release.

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.)

Felix