GROMACS development

11/21/2018

12:55 PM GROMACS Bug #2765 (Fix uploaded): gmxapi MPI tests don't handle many-core systems

12:53 PM GROMACS Task #2764: gmxapi version updates for post release-2019

Mark Abraham wrote:
> ExactVersion seems the appropriate thing to specify at this time. I don't think there is such ...

11/20/2018

01:55 PM GROMACS Revision dc34ec34: Bump gmxapi version number for 2020 development cycle.

Refs #2764
Change-Id: Ib0b1e4408250748dd41356894eb482917e669f0c

11/19/2018

01:31 PM GROMACS Task #2729 (Resolved): gmxapi tests should not depend on command line tools

Resolved in Change-Id: Ic8a0c1c5eed2189abb9006cb45097d1acd41d175

12:54 PM GROMACS Task #2766: Improve hardware option selection

There are a couple of policy issues that maybe should be explicit somewhere:
If a user explicitly chooses a value ...

11/16/2018

04:04 PM GROMACS Revision 4d42860b: Expand gmxapi testing to include thread-MPI.

Some tests were disabled when GMX_THREAD_MPI was set because they were
not able to handle the GROMACS testing framewo...

03:50 PM GROMACS Bug #2765 (Fix uploaded): gmxapi MPI tests don't handle many-core systems

When run on a machine with more than a few cores, the gmxapi MPI-enabled tests produce a fatal error when trying to s...

03:18 PM GROMACS Revision 930786a6: Convert unhelpful assertion to better documentation.

The gmxapi::Context does not yet have a rigorous way to manage
initialization of simulations that may or may not have...

02:27 PM GROMACS Revision f40e9517: Remove extraneous CMake config.

The generated gmxapi-config.cmake package config file had an unused
variable definition due to an extraneous option t...

01:42 PM GROMACS Task #2764 (New): gmxapi version updates for post release-2019

Target: master branch, post release-2019 split.
Many planned changes for the GROMACS 2020 development cycle will b...