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- 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...
- 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 ...
- 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...
- 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...
- 11:57 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.
- 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...
- 09:31 AM GROMACS Revision 4ba9b1e4: Reduce preprocessor dependency in resourcedivision.cpp
- Also added some constexpr
Also broke up some long text blocks
- 09:36 AM GROMACS Revision 80ee1e08: Added basic tests for gmx msd
- Change-Id: I35d765d9a68d4723bf0a968d07453a268ed4e78a
- 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.
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