[gmx-developers] future of tabulated bonded interactions

[Mark Abraham]

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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