[gmx-developers] plans for Gromacs 5.1 release

Mark Abraham mark.j.abraham at gmail.com
Wed Nov 26 18:18:38 CET 2014


It's time we got organized for the next minor release. Generally policy is
unchanged - we do a feature-change release at least once a year, and bugfix
releases periodically on the last minor/major release. An "extra" release
for some special purpose is negotiable.

I propose

* now:
    + get code you want to be considered for 5.1 into gerrit (tag the first
line of the commit message [RFC] or [WIP] if you know that the current
state of the code is not a serious candidate for merging)
    + get your karma up by participating in review of others' code
    + reply to this email (or comment on your patches in gerrit) to guide
other people about what might be important for them to review

* mid-January:
    + release 5.0.x
    + release 5.1-beta from whatever is the tip of master branch at the time
    + fork release-5-1 branch then (still open for functionality changes
until the 5.1-rc1 releases; gerrit's feature for cherry picking between
branches will make this fork manageable)

* early-to-mid February:
    + release 5.1-rc1
    + close release-5-1 to new functionality, it remains open for bug
fixes, test cases, and documentation only
    + test widely on any plausible machine and compiler for portability and
    + release 5.1-rc[234] if that seems like a good idea

* mid-March:
    + release 5.0.x for hopefully the last time, pretty much close
release-5-0 branch
    + release 5.1
    + remove the group cutoff scheme
    + ...
    + Profit!

Do speak up if you have a suggestion for a change / request for special
consideration / whatever. I've deliberately left the Christmas period open
for people who might want to do a last code push at that time, but a huge
patch landing without warning on January 10... will probably get ignored by

Please note that things like ongoing contribution with testing and code
review are the primary things that might earn an authorship on Gromacs
papers (5.0 is still on my TODO list, sorry) - adding some feature is
awesome, but what reward structure we can offer needs to focus on the large
amount of inglorious work that has to happen.

Things team Stockholm are actively working on that we'd like to have ready
for 5.1 (and the names of the primary people involved)
* new DD communication support (Berk)
* enhancements to pull code (Berk)
* Verlet scheme support for tables, vacuum, Generalized Born (Berk, Alfredo)
* GPU support for tabulated interactions (Alfredo)
* GPU acceleration of (at least) dihedral interactions (Iman)
* combined FFTs for LJ-PME (Christian)
* offload of bonded interactions for enhancing load balance (Mark)
* support for latest CUDA offerings (Szilard)
* OpenCL non-bonded support (mostly Anca from http://www.streamcomputing.eu,
* support for CPU-based SIMD on everything on the horizon (Erik)

Like everything else, none of that's going to block releases, but since 5.1
will be the last minor release with the group cutoff scheme, feature
completion of the Verlet scheme will be an internal priority for
development, review, and testing. Full feature completion is unlikely to
happen, so support for twin-range multiple-time stepping, QM/MM, and AdReS
may disappear unless people want to put the work in.

There's a lot of code already in Gerrit awaiting review, particularly from
Teemu on the analysis tools. I need to help out more there, but do check if
he's fixing stuff that you might care about!

If you're working on code that you might want to get into 5.1, speak up!

Happy reviewing!

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