[gmx-developers] Packaging GROMACS in Bioconda

Mark Abraham mark.j.abraham at gmail.com
Fri Dec 18 13:29:15 CET 2020


On Fri, 18 Dec 2020 at 11:23, Robin Long <robin.long1 at hotmail.co.uk> wrote:

> Hello All,
> I am an RSE at Manchester working with Stian Soiland-Reyes, I have
> previously been tasked with updating the bioconda gromacs recipe. In the
> process of improving this so that Gromacs in conda has support for MPI
> some of the build option has been questioned and we are unsure why these
> decisions were made in the first place and what side affects would come
> about from removing them.
> Specifically, why are we using static libraries in the build instead of
> shared ones, and why we are building static libraries to be linked
> against. It maybe that these could be removed, but if anyone has any
> knowledge as to why these were setup this way, or what affect removing
> them would have we would be grateful.

Unfortunately AFAIK the author of that script where that choice was made
has never been known to post here. However, the main advantage of static
linking for GROMACS is slightly faster execution when calling out to
dependent libraries, and I'd say that's not important enough for bioconda
for it to want to build it that way.

The questions and build scripts can be seen here:
> https://github.com/bioconda/bioconda-recipes/pull/25847/#discussion_r545226970

I'll comment more there.


> Thanks,
> Robin Long
> Research Software Engineer,
> University of Manchester
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