GROMACS development

Today

08:09 AM GROMACS Revision ab90613c: Clarifications for ResourceAssignment interface.

Add and update some documentation. Improve error messages. Improve
file naming.
Refs #3644

08:09 AM GROMACS Revision 1576feec: Support ResourceAssignment interface for tMPI library builds.

Fixes #3644

08:09 AM GROMACS Revision ff34e76e: Allow MPI-enabled clients to provide the library communicator.

Provide library helpers and template headers to allow clients to
createContext() with explitly assigned resources.
R...

08:09 AM GROMACS Revision 88ef2fd6: Use MpiContextManager to provide MPI communicator.

* Give MpiContextManager a MPI_Comm and make it movable so that it can
be provided while creating the ContextImpl.
...

08:09 AM GROMACS Revision 09c3a192: Relocate MpiContextManager.

* Change the scope of the MpiContextManager instance from the Session
to the ContextImpl.
* Tighten up some details...

08:09 AM GROMACS Revision b35147fd: Interface updates allowing client to provide MPI communicator.

gmxapi::MpiContextManager is acquired earlier in API initialization
and has a larger role in setting up the Simulatio...

09/18/2020

02:42 PM GROMACS Revision d06d65e4: Improve naming and docs.

Follow up from https://gitlab.com/gromacs/gromacs/-/merge_requests/541
Fixes #3673

04:19 AM GROMACS Revision 394ee236: Document a Mdrunner::BuilderImplementation member.

Fixes #3665.

09/15/2020

03:28 PM GROMACS Revision 2ce10de8: Remove outdated workaround.

Remove a workaround left over from before issue #2689 was closed.
Refs #2689

09/14/2020

08:39 AM GROMACS Revision 41031eec: Refine the CMakeLists.txt for MPI gmxapi tests.

Exclude tests when GMX_MPI is not set. Normalize test working directory.