[gmx-developers] future of installed headers and libraries

Roland Schulz roland at utk.edu
Mon Jul 7 08:34:41 CEST 2014

On Mon, Jul 7, 2014 at 1:48 AM, Mark Abraham <mark.j.abraham at gmail.com>

>  Hi,
>  For some time, GROMACS has installed a collection of its headers and
> libraries in the hope that they might be useful to third parties. I'm not
> aware of anybody actually doing so - please speak up if you know of any!
> All the derivative work of which I'm aware is either a fork of the code, or
> a wrapper over an executable.
https://github.com/rolandschulz/2pt/tree/master/grompy (only library not
header - not an approach I would do again, the latest version (
https://github.com/GromPy/GromPy) uses a modified version to insert hooks
into mdrun)

>  We already have some of our I/O functionality available as separate
> libraries. If we make our custom analysis functionality available, I'd much
> rather do that as a Python extension, or as a contribution to a dedicated
> MD-analysis project. mdrun... might never achieve a better "API" than
> grompp.

I think a Python API for the analysis library would be great. But I think
the way we should do it, is wrap the API we have. Thus I don't think a
Python extension is a reason against a C/C++ API but a reason for it.

Another huge advantage of a public API is that it helps to learn how
modules work. For the analysis modules where Teemu did that one only needs
to look a the user docu to understand how to use it.


ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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