[gmx-developers] libgromacs vs libgromacs_core?

Szilárd Páll szilard.pall at cbr.su.se
Sat Sep 28 17:56:47 CEST 2013


I would like to bring up the topic of keeping mdrun lean and as
dependency-free as possible (for HPC/exotic platforms).

This has been discussed earlier, but I'm not sure what the decision
was (AFAIK there wasn't any) and what the current direction is. The
two possibilities discussed:
- splitting libgromacs into libgromacs and libgromacs_core (where
mdrun depends only on the latter which is as portable and lightweight
as possible);
- more of a workaround solution: allowing to build a stripped-down
version of libgromacs that mdrun links against; this libgromacs may
still be better called libgromacs_core to allow conflict-free
installation of e.g. full non-MPI build + reduced MPI-enabled mdrun
build in the same location.


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