[Debichem-devel] GROMACS 4.6-beta1 release

[Klaus Kaempf]

Hi Mark,

* Mark Abraham <mark.j.abraham at gmail.com> [Nov 30. 2012 19:16]:
> Hello Jussi, Klaus, Nicholas and Christoph,
> 
> I understand you guys manage the distribution of GROMACS packages for the
> major Linux distributions.
> 
> We've just made a beta release for GROMACS 4.6, and anticipate a few more
> over the coming weeks and then a final release in the next two months or
> so.

The 4.6-beta1 release is building nicely for various kinds of SUSE
distributions at
https://build.opensuse.org/project/show?project=home%3Akwk%3Abranches%3Ascience


> We'd love for the packages to make their way out into user space so we
> can get some feedback and uptake. We have made a major shift to using CMake
> rather than autotools for our building and packaging, which probably means
> the existing packaging schemes will need some updating. Do let us know if
> we can help with details or advice there.

Building with cmake is soo much easier, thanks a lot for this switch !

Any recommendations on the package layout ? I currently have one big
gromacs RPM and I wonder if splitting off -doc or -tutorial packages
is adviced ?

> Install guide:
> http://www.gromacs.org/Documentation/Installation_Instructions

It would be very helpful to get sections 3.12 (Testing GROMACS for
correctness) and 3.13 (Testing GROMACS for performance) filled in
order to verify successful package builds.

Regards,

Klaus
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