GROMACS development

11/18/2018

03:35 AM GROMACS Task #2766 (New): Improve hardware option selection

MDrunner currently uses a single struct to determine hardware usage options such as number of thread-mpi and openmp r...

11/11/2018

04:36 PM GROMACS Revision 0f79f04f: Add testing utility for in-place modification of input files

Adds setModifiableInput and setInputAndOutputFile as options to
the command line testing utility. This is useful for ...

11/06/2018

04:56 PM GROMACS Task #2632: make sure cmake defines proper hwloc versionc with cross-compilation enabled

Paul Bauer wrote:
> Kevin, has there been any progress here?
I wasn't sure how to go about fixing it. The hwloc h...

11/04/2018

05:57 PM GROMACS Task #2731 (New): Add test support for modifiable inputs to command line tools

Some tools (such as gmx solvate and gmx genion) modify topologies in place. The command line testing tools aren't set...

11/01/2018

11:57 PM GROMACS Task #2727 (New): Move non-analysis functions out of gmxana

Several files/tools sitting in the gmxana folder seem more suited for gmxpreprocess, e.g.
-gmx genion
-gmx editco...

10/29/2018

10:13 PM GROMACS Revision 0a016ffb: Add constructor for t_corr in gmx_msd

Moves initialization of t_corr from an init_corr function into
a constructor, keeps all functionality. This is in pre...

09/27/2018

09:31 AM GROMACS Revision 4ba9b1e4: Reduce preprocessor dependency in resourcedivision.cpp

Also added some constexpr
Also broke up some long text blocks
Change-Id: I28a8207008d65fe39c10429542f44373ba0bbafd

09/17/2018

09:36 AM GROMACS Revision 80ee1e08: Added basic tests for gmx msd

Change-Id: I35d765d9a68d4723bf0a968d07453a268ed4e78a

09/03/2018

10:36 AM GROMACS Revision 6b72de43: Correct info in Berendsen p-coupling mdp option

The documentation had indicated that berendsen pressure coupling
occurs every step rather than every nstpcoupl steps....

10:00 AM GROMACS Bug #2631 (Resolved): Incorrect log reporting of initial dlb state

Applied in changeset commit:52a6df989098e9f5846bb08e7b94d07be81ea5bd.