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

Dominik 'Rathann' Mierzejewski dominik at greysector.net
Tue Dec 1 01:28:59 CET 2015


On Tuesday, 24 November 2015 at 08:20, David van der Spoel wrote:
> On 24/11/15 03:00, Roland Schulz wrote:
> >Hi,
> >
> >Dominik, any contribution should be posted to gerrit.gromacs.org
> ><http://gerrit.gromacs.org>. The current situation would only cause a
> >problem if an application tried to link both to libgromacs and liblmfit
> >correct? Because we don't have the lmfit API as public (but we currently
> >still export all symbols so this currently only affects that the headers
> >aren't installed).
> >
> >David, why did you change the source style for those files (e.g.
> >brackets, doxygen, ...)? I think for any external code, we want to keep
> >files as close to the original as possible to be able to look at the
> >difference and also be able to update to a newer version if needed. I
> >think if there is no special reason why this is needed we should undo
> >those style changes.
> I changed the interface to the routine as well. Since this is a fitting
> function I introduced a weighting array (errors in y). This is therefore a
> derived work now. Best way around clashes would be to rename the functions
> inside gromacs I guess.

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

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