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

Berk Hess hess at kth.se
Wed Dec 9 10:13:43 CET 2015

On 12/09/2015 12:46 AM, Dominik 'Rathann' Mierzejewski wrote:
> 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.
> Regards,
> Dominik
I don't think we want more external libraries. FFTW is already causes 
problems for many users, and that's far more commonly installed than 
lmfit. Since lmfit is not performance critical and therefore does not 
need to be updated often, my suggestion would be to distribute the 
official version of lmfit along with Gromacs.



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