[gmx-developers] unbundling the lmfit library bundled with Gromacs

Dominik 'Rathann' Mierzejewski dominik at greysector.net
Wed Dec 9 00:52:11 CET 2015

Hi, David.

On Tuesday, 01 December 2015 at 19:42, David van der Spoel wrote:
> On 01/12/15 01:21, Dominik 'Rathann' Mierzejewski wrote:
> >Since the latest release of lmfit provides new API call that allows
> >specifying a weighting array, wouldn't it make more sense to support
> >building against that version (6.0) instead of carrying a copy in
> >gromacs?
> Thanks for the information.
> It would make some sense to have a newer version, however it is extra work,
> and it is not ubiquitous enough to be able to count on it being installed
> everywhere. That means we will need an internal version anyway since not
> everyone runs the latest Linux.

I'd say it makes a lot of sense even if they don't run the latest Linux.
It might be a little bit of extra work initially, but the benefit
is that you don't maintain your fork of lmfit anymore, which, since
its author is quite responsive to feature requests, doesn't make
a lot of sense to me.

If lmfit is not available in the user's distribution, they can easily
download and compile it - it's much easier then building GROMACS.

If it is and it's too old, the user can do the same, as lmfit >= 6.0
has an SO version increase and won't conflict with the system version.

If both GROMACS and lmfit are in the distribution (e.g. Fedora), then
it's up to the package maintainers to make sure they are updated to
the right versions to work well together. I.e. it's not your problem.

I'll try to submit a patch in gerrit or, failing that, I'll open a bug
report at least, though I'm not sure when I'll have the time to do that.

Fedora http://fedoraproject.org/wiki/User:Rathann
RPMFusion http://rpmfusion.org
"Faith manages."
        -- Delenn to Lennier in Babylon 5:"Confessions and Lamentations"

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