[gmx-developers] plans for GROMACS 2017 release cycle

Michael R Shirts Michael.Shirts at Colorado.EDU
Fri Mar 10 04:07:11 CET 2017

1.       I would like to get our ensemble validation tools into the 2017 release cycle.  Most of these are in fairly easily assembled pieces now, so it’s mostly a matter of getting them incorporated.  Plus any bugs found with them!

2.       I think that the integrator framework will have to wait until after 2017, but there are few refactoring things (breaking out –rerun, for example) that would be great to get in sooner than later.

3.       I’d love to work with Viveca and Berk on the AWH, as we have some theoretical advances and thoughts here (which mostly should simplify things).

Michael Shirts
Associate Professor
michael.shirts at colorado.edu<mailto:michael.shirts at colorado.edu>
Phone: (303) 735-7860
Office: JSCBB C123
Department of Chemical and Biological Engineering
University of Colorado Boulder

From: <gromacs.org_gmx-developers-bounces at maillist.sys.kth.se> on behalf of Mark Abraham <mark.j.abraham at gmail.com>
Reply-To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
Date: Thursday, March 9, 2017 at 7:42 AM
To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
Subject: [gmx-developers] plans for GROMACS 2017 release cycle


It's time to start preparing for this year's release. Consistent with previous practice, we will have a soft deadline for work proposed for inclusion to have appeared in Gerrit in approximately final form, then we'll make a release candidate from the first patch on a new release-2017 branch. That branch will thereafter be open, in the usual way, for all manner of fixes, docs and tests, with patches expected to focus on stability, correctness and minimal disruption. Thereafter, from that branch, we might make a future release candidate, and at some point a final release.

For target dates I propose:
* April 1 - proposals available in gerrit in approximately final form
* May 1 - ship release candidate
* May 15 - ship second release candidate if that seems useful
* June 1 - ship 2017 final if there are no known serious problems

There's a fair bit of work currently in gerrit that is refactoring to suit long term needs. There's no strong reason to push to get such things in the release, but review and submission are welcome in the usual way. I do suggest that we avoid any further cleanup patches that touch lots of lines or lots of files until after the 2017 release, to make life easier on those preparing work for that release and merging fixes forward.

After we ship 2017, and have incorporated any bug fixes we want to back port, I will make a final 5.1 patch release and declare that branch closed to future work. Similarly, I'll make another 2016 patch release, and thereafter that branch will have the policy of being open only to fixes for things that might affect scientific results.

My focus will be on the integration of Aleksei's PME-on-GPU implementation, as well as several non-code GROMACS activities.

Erik hopes to rush out some new templated kernel infrastructure, but he has a grant application on April 6, so perhaps we will relax the April 1 cutoff for that - but based on history, there will be no promises either way ;-)

David's energy analysis framework is pretty close to good shape, so some final effort there would be a nice achievement.

Berk hopes to get in some more of his conserved quantities for integrators, and perhaps with Viveca some of the AWH implementation (that needs a lot of refactoring, however...)

Are there any other things people would like to flag for attention? Are there good reasons to suggest alternative dates?

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