GROMACS development

12/11/2019

09:25 AM GROMACS Task #2730 (Closed): Add tests for gmx_genion

12/06/2019

03:27 PM GROMACS Feature #2961: How should Python package find GROMACS resources under various circumstances?

Eric Irrgang wrote:
> Eric Irrgang wrote:
> > For issues such as helping users to build mpi4py...
>
> Note that ...

11/15/2019

07:49 AM GROMACS Revision 1a766ea9: Fuse two adjacent neighbor search branches in do_force

Change-Id: I8f81451fbce86f1bd26388ed2348112363bc3bbf

11/14/2019

05:47 PM GROMACS Revision 126a0b48: Remove qm dependence on forcerec in do_force_lowlevel

Also cleaned up some initialization.
Change-Id: Iccc5e80ace52409d734089714c49302c2f0fb994

01:27 PM GROMACS Revision cdaecfcf: Remove useGpuNonbonded from launchGpuEndOfStepTasks function signature

Change-Id: Ic2418a6db1640474409a8428f55e3ba035d98b6c

11/13/2019

02:00 PM GROMACS Revision 6e65c60c: Create clang-tidy cmake option

This option checks that clang-tidy will work and allows clang-tidy
to be set using the libcurses gui.
Change-Id: I66...

11/12/2019

12:36 AM GROMACS Revision 9610f8e3: Fix type in clang-format.sh help text

The correct git hook does not contain an underscore, as is noted in the documentation
also listed in the help text.
...

11/09/2019

10:55 AM GROMACS Revision 380bdf28: Fix mdp parameter handling in mdrun tests

Some mdp options that we intended to be set were in fact not being set.
In the two cases where mdp options were not i...

10:55 AM GROMACS Revision d6aafbab: Fix mdp parameter handling in mdrun tests

Some mdp options that we intended to be set were in fact not being set.
In the two cases where mdp options were not i...

11/08/2019

10:29 PM GROMACS Revision 13554d38: Fix 2 broken NOLINT's from clang-format change

Also made the clang format help text more useful and corrected an
incorrect documentation suggestion.
Change-Id: Ibd...