[gmx-developers] next Gromacs release

[Rossen Apostolov]

Hi Christoph,

On 6/7/10 6:00 PM, Christoph Junghans wrote:
> 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.
>
This sounds good, thanks!

> 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.
>
The build system in the future will be only cmake, and 4.5 will be the 
last one to support autotools.

Actually, it could be abandoned even for this release, is there any 
particular reason to have it still around? It only doubles the work.

Rossen
>
> 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
>