GROMACS development

02/19/2019

11:56 AM GROMACS Task #2829: mdrun appends when checkpoint specified by -cpi is not found

Mark Abraham wrote:
> We need to remove part of the feature space covered by -deffnm, -append, and -cpi because we h...

01/18/2019

06:15 AM GROMACS Revision 3f4aeb3b: Remove .travis.yml Travis-CI config file.

Fixes #2836
Change-Id: Id413c51596dddb230c4b41f4a66673da21322543

01/17/2019

01:16 PM GROMACS Bug #2836 (Closed): Travis-CI configuration file is broken and obstructive

The Travis-CI configuration file seems to be unused and doesn't work.
It should be updated or removed, but I sugge...

12/20/2018

10:05 AM GROMACS Bug #2765: gmxapi MPI tests don't handle many-core systems

Erik Lindahl wrote:
> Only because there hasn't been that much activity on it during the beta cycle :-)
Unfortun...

12/19/2018

06:21 PM GROMACS Revision 0e7fba7c: Restrict number of OpenMP threads during testing.

The default testing configuration causes errors
when run on many-core systems, requiring additional user input to
gui...

11:31 AM GROMACS Task #2756: gmxapi integration testing

> better suited for an earlier release stage
To be clear, this has been part of ongoing discussion since before #2...

12/18/2018

11:08 AM GROMACS Bug #2765: gmxapi MPI tests don't handle many-core systems

Why would this be deferred to 2020 instead of a patch to 2019? This seems like a bug to me.

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