[gmx-developers] next Gromacs release

[Christoph Junghans]

Hi Rossen,

before the new release, it would be nice if the following two issue 
would be solved, to make it easier for us (votca.org) to link against 
gromacs:

1.) gromacs headers problem
#include <types/simple.h> vs. #include "types/simple.h"

for details see: 
<http://lists.gromacs.org/pipermail/gmx-developers/2009-November/003846.html>

We can contribute a patch, if you like.

2.) pkg-config files
see: <http://bugzilla.gromacs.org/show_bug.cgi?id=370>

As gromacs creates a static libgmx by default (btw why?), it is quite 
difficult to find out, which flags to use later to link (-lfftw3 and/or 
-lxml2 and/or -lgsl and/or -lX11 ....), that is what pkg-config is 
usually for. I am willing to improve the patch from bug #370, but for 
that I need to know if the build system will be autotools or cmake.


To understand our problem in detail, please take a look at our very 
complicated libgmx detection routine:

<http://code.google.com/p/votca/source/browse/config/ax_gromacs.m4?repo=csg>

Cheers,

Christoph

Am 02.06.2010 23:24, schrieb Rossen Apostolov:
> To all developers,
>
> The new release of Gromacs is coming close. Before releasing the new
> packages though, in the next couple of weeks until June 15:
>
> * everything in bugzilla should be cleared (David already started
> exterminating :). If you see a bug that you can fix or help with, please
> do so.
> * if there are still any known issues, please file a bug asap or send a
> patch.
> * do not add any new features! Berk has some AmberFF stuff but apart
> from that everything new should wait for the next release
> * make sure that everything compiles without warnings on all platforms
> that you have access to
>
> Hopefully all that will be done by the 15th and have a bug-free summer:)
>
> Cheers,
> Rossen

-- 
Dipl.-Phys. Christoph Junghans
Max Planck Institute for Polymer Research
Theory Group
POBox 3148
D 55021 Mainz, Germany

Phone: +49 6131 379 335
Web: http://www.mpip-mainz.mpg.de/~junghans