[gmx-developers] plans for Gromacs 5.1 release

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Sun Dec 7 14:34:53 CET 2014

Hi all!

I uploaded for preview python api bits. 

BTW why gerrit wants gromacs copyright headers to be added to cmake 
modules?! They are mostly separate stuff

Mark Abraham писал 26-11-2014 20:18:
> Hi,
> 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 correctness
>     + 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 me.
> 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 [1], Mark)
> * 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!
> Mark
> Links:
> ------
> [1] http://www.streamcomputing.eu

Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru

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