[gmx-developers] 5.0 rc1 imminent

Mark Abraham mark.j.abraham at gmail.com
Mon Mar 31 10:37:23 CEST 2014

Hi devs,

We have reached the point where we think the new code is stable enough to
release. Thanks for your hard work and patience! We've delayed a bit
recently while testing the new LJPME and/or Verlet-scheme support for
free-energy calculations exposed some problems. Those turned out to be
historical, and are mostly now fixed in release-4-6 and merged downstream
(some remain until we have enough time to sort out theory, best practice
and test accordingly).

Naturally there's things remaining in gerrit on master branch; I'm happy if
we continue to merge things in the usual way, but I will roll the 5.0-rc1
tarball on Wednesday.

There will then need to be a few weeks while we handle things like
* incomplete documentation (of all kinds)
* performance testing
* tweaking constants and code for load-balancing
* bug-report backlog
but as we ship rc1, there will be a branch appear on gerrit called
release-5-0-patches. Submissions for it must relate to the above kinds of
topics. Refactoring that immediately supports fixing a bug is OK, but not
just general maintenance. Adding new code to mdrun, tools, CMake, whatever
will generally be regarded as inappropriate. There will be ~monthly 5.0.x
releases as bugs get fixed, as usual. We will do a release of 4.6.6 around
the time of 5.0, and plan no further 4.6 releases.

Looking forward, we would like to release 5.1 some time this year, and a
strategic goal for it is to complete the final stages of implementing all
the useful code paths from the group scheme in the Verlet scheme and
announcing that the group scheme will be removed in GROMACS 6.0. This is
intended to give people a stable point for testing that old and new
implementations of methods perform correctly, and so we can get all the old
code out of our hair.

I originally considered a May-June timetable, but that is too close now. So
I propose an August 1 deadline for submissions of new code, beta September
1, final release around October 1. And this time around, I personally won't
even look at new code patches submitted after August 1 ;-)

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