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.)