[gmx-developers] future of installed headers and libraries

Peter Kasson kasson at virginia.edu
Tue Jul 8 12:26:03 CEST 2014

I would also advocate that we keep a public API (and can help maintain it
if needed--let me know).  I think a Python API will be super-useful and
would become the most common means of scripting Gromacs.  Nonetheless,
having a C/C++ API, even if not a super-slick one, is quite helpful as
Christoph mentions.  I've used it in a number of pieces of un-released code
(things not in the Gromacs source tree that build with Gromacs).  One could
argue that un-released code could hack in hooks, but that's kind of ugly.

What are the major reasons to remove the API?  Ugliness, install bloat, the
fact that every feature has non-zero maintenance effort?  Other things I'm


Peter Kasson, MD, PhD
Assistant Professor
Departments of Molecular Physiology and Biological Physics
and of Biomedical Engineering
University of Virginia
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