[gmx-developers] future of tabulated bonded interactions

[Christoph Junghans]

Hi all,

tabulated bonded interactions are still in use for coarse-grained
systems, however, VOTCA users are usually a couple of gromacs versions
behind (I know this from dropping support for gmx-4 recently).
So if you drop it, people will start to complaining in 5 years ;-)

Cheers,

Christoph

2016-06-01 8:21 GMT-06:00 Szilárd Páll <pall.szilard at gmail.com>:
> Hi,
>
> I agree with Berk, but I'd go even further: if actions are taken as
> the previous ultimatum projects, I don't think anybody can claim that
> GROMACS is a community project -- not in the sense that it _serves_ a
> wider community. If the goal is to turn the page flush out most legacy
> code and keep only features that serve the narrow community of tightly
> coupled stakeholders, one may as well just state that upfront. If
> people care about the current feature set, they will likely just keep
> using old versions or maybe even fork.
>
> Cheers,
> --
> Szilárd
>
>
> On Wed, Jun 1, 2016 at 12:23 PM, Berk Hess <hess at kth.se> wrote:
>> Hi,
>>
>> While I agree we have a maintenance issue, this strategy will lead to all
>> features the current developers don't use/don't care about to disappear at a
>> high rate. There might be (or might not be) significant numbers of users in
>> the world using such features. The question is what happens then. Will
>> people abandon GROMACS? Keep using an old version? Or complain that some
>> feature is not there? If they complain, will something happen? I suspect
>> most people don't have the coding skills and GROMACS knowledge to
>> contribute. Not that I see another good solution though.
>> This is a point we should bring up at the telcon today.
>>
>> PS I do care about tabulated bondeds and a had looked at your change more
>> than once, but have not had the time yet to do a thorough enough review for
>> a +2.
>>
>> Cheers,
>>
>> Berk
>>
>>
>> On 01/06/16 12:06 , Mark Abraham wrote:
>>
>> Hi,
>>
>> While working on table support for the Verlet scheme a few months ago
>> (particularly, putting the tables into the .tpr for better user experience),
>> I added some tests for tabulated bonded interactions and discovered that
>> these have been broken in release-5-1, after we changed some command-line
>> handling for improved robustness elsewhere. That's because for a long time
>> the table filenames have been inferred by mdrun in a hacky way.
>>
>> So I've fixed them, and after two months Teemu found time to look at the
>> straightforward fix + tests. After a further month, nobody else has had time
>> to look. Meanwhile, it isn't worth me continuing development to support such
>> a feature until I see that somebody cares about it.
>>
>> We cannot continue like this. If the software is too large/broken/untested
>> for people to maintain, them we must make it smaller. And if we apply it to
>> tabulated bondeds, then it will also apply immediately to lots of the other
>> things that people say are nice to have if someone else will do the work to
>> fix the known problems. Even when someone has volunteered to support the
>> feature, if nobody will volunteer to review their maintenance patches, then
>> the feature cannot remain in the code.
>>
>> After we release 2016, I will make a checklist of mdrun features, platforms,
>> analysis tools, and solicit volunteers to a) maintain them, and b) review
>> related code changes. If stuff doesn't have volunteers by September 1, then
>> I will remove it forthwith. That goes for the group scheme and old-style
>> analysis tools, too! In future, if the volunteers for a feature aren't able
>> to help in practice, e.g. they say nothing at all for a month after a
>> problem surfaces or a patch needs review, then they'll be removed from
>> volunteer status, and if there's no replacement around, the feature goes.
>>
>> Your not-feeling-benevolent-today dictator,
>>
>> Mark
>>
>>
>>
>>
>> --
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-- 
Christoph Junghans
Web: http://www.compphys.de