GROMACS development

11/04/2019

10:36 AM GROMACS Revision 187a2c00: Update clang-format config

Provides minor changes to the clang-format configuration, and adds
ability to use reformat_all.sh to change the sourc...

02/04/2019

08:34 PM GROMACS Feature #868: Implement parallelization support to analysis framework

I would try to still make this a clone() method on the SelectionCollection. I think the collection already has all of...

06:48 PM GROMACS Feature #868: Implement parallelization support to analysis framework

Kevin Boyd wrote:
> Teemu Murtola wrote:
> > The selection code is indeed not thread safe (and cannot be made such,...

02/02/2019

07:33 PM GROMACS Feature #868: Implement parallelization support to analysis framework

The selection code is indeed not thread safe (and cannot be made such, without a lot of work (which may include compl...

01/29/2019

10:18 AM GROMACS Bug #2847: Index groups (-n) in selections do not work without -s

Clarified the description.

08:36 AM GROMACS Bug #2847 (Closed): Index groups (-n) in selections do not work without -s

If you use a tool that understands selections, but does not require the -s flag for basic use, it is impossible to pr...

08:06 AM GROMACS Revision 30ba4dc7: Avoid warnings with Apple Clang

The logic for -Wno-missing-prototypes for group kernels left the
warning enabled for Apple Clang, making it impossibl...

01/13/2019

07:15 PM GROMACS Revision 63831bf2: Use label to select doxygen version

Cherry-picked from commit 67837955db4b8c8553efdb8887a589e77e934cfb.
Allows retiring support for the old mechanisms in...

12/24/2018

08:49 AM GROMACS Revision 67837955: Use label to select doxygen version

Change-Id: Ic5276e846867e1dd77250500dcb8693946258e0c

02/01/2018

04:20 PM GROMACS Task #2396: Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation

I don't understand what your problem is. Using any of analysisdata, or even the per-frame data objects, is completely...