GROMACS development

07/19/2017

06:39 AM GROMACS Revision ef7ed781: Prune unnecessary cells in analysis nbsearch

When doing a grid-based neighborhood search, do not compare pairs in
grid cells that are completely outside the cutof...

07/17/2017

03:51 PM GROMACS Revision 012dd486: Fix hwloc detection

In some cases, including the release workflow build in Jenkins, this
could fail because it uses a CMake macro without...

07/12/2017

08:32 AM Support Platforms Bug #2213 (Resolved): bs_nix1204 jenkins fails with gcc-4.6

Seems to work now.

07/11/2017

10:23 AM GROMACS Revision 8aeca67d: Support scoped key-value tree transform rules

Resolve several TODOs about having the knowledge of the "applied-forces"
option section scattered in different places...

07/09/2017

05:05 PM GROMACS Bug #2184 (Closed): make install-guide fails

07/06/2017

12:37 PM GROMACS Revision b241f99e: Detect unknown mdp options in gmx dump/check

Make gmx dump and gmx check fail gracefully if an input tpr file has
options that are not known to the current code, ...

06/30/2017

01:30 PM GROMACS Revision 33158cad: Fix boolean serialization

Serialize the value instead of address of the value...
Also, write out more information for key-value tree
serializa...

01:20 PM GROMACS Revision f5b08e3d: Extend key-value tree comparison and tests

Cover comparison support for key-value trees for all basic option types
with tests, and implement support for missing...

06/29/2017

07:46 PM GROMACS Revision d4f0fd5b: Generalize IForceProvider

- Remove knowledge of individual modules from t_forcerec, and hide the
number of modules, and whether they contribu...

06/28/2017

06:03 PM GROMACS Revision b6ca71b4: Extend key-value tree serialization and tests

Cover serialization support for key-value tree with basic option types
with tests, and implement missing support for ...