GROMACS development

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03:28 PM GROMACS Revision 2ce10de8: Remove outdated workaround.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

08/27/2020

01:09 PM GROMACS Revision a33f2ad8: Clarify t_inputrec allocation logic in runner.cpp.

Closes #3637

08/21/2020

12:12 PM GROMACS Revision 7a447aac: Accept Python versions higher than 3.8.

This change allows GROMACS 2021 to detect Python versions that users
will encounter during its lifetime.
Refs #3479

10:07 AM GROMACS Revision 11af8e16: Remove conditional for CMake < 3.12.

Simplify CMakeLists.txt now that CMake 3.13 is required.

08/18/2020

10:13 AM GROMACS Revision 39132a7e: Allow more granularity for public interfaces in build tree.

Move the gmxapi installed headers from api/include/gmxapi to
api/gmxapi/include/gmxapi, making room for api/nblib/inc...

08/03/2020

09:23 AM GROMACS Revision 4bb03dd6: Prevent failed commandline_operation from publishing output files.

Also, add more sophisticated tests for commandline_operation: Test input
and output file arguments. The first of the ...

08:37 AM GROMACS Revision b35d04ce: Minor additions to gmxapi install.rst

Document more contingencies in gmxapi install docs.
* pre-release packages at PyPI
* advice to work around a bug from...