[gmx-developers] g87 support

Mark Abraham mark.j.abraham at gmail.com
Mon Apr 15 01:01:26 CEST 2013

On Sun, Apr 14, 2013 at 11:36 PM, Bogdan Costescu <bcostescu at gmail.com>wrote:

> On Sun, Apr 14, 2013 at 10:54 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:
>> I propose we withdraw support for g87 for GROMACS 5, rather than bother
>> to fix it.
> If it's broken anyway now, why not retiring it already in the next
> versions of the current stables lines ? If someone would have missed it,
> we'd have heard complaints already... Both 4.5 and 4.6 versions are
> scheduled to be released very soon, that would make a perfect occasion.

If it's been broken for years, then there's no rush to withdraw the claim
that we have working support for reading .g87, either. :-) There may be
aspects of the support that do work that I failed to identify.

In theory, our point releases are supposed to fix bugs and flesh out
features that were not fully implemented in the major release. We haven't
really talked about a feature-deprecation or feature-removal policy (though
I have a number of candidates for deprecation for 5.0). Generally one would
expect features to remain in a point release, but if they're already broken
then the issue is fairly moot. If there's not time to fix something that
would lead to non-obvious wrong results, then adding some kind of hack to
save some users from disaster would be the way to go - but that's not
applicable in the present case.

We currently have no tests for trajectory-reading functionality, so any 4.x
code change more invasive than "You want to read .g87? Sorry you can't have
that. <fatal error>" runs a slight risk of breaking something else. One
advantage of waiting for 5.0 is that we will have a proper test suite that
would allow for making this kind of feature change with fair confidence.

In theory, we're also giving someone the chance to say they really want
.g87 - not that I imagine that person exists!

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