GROMACS development

02/01/2018

04:20 PM GROMACS Task #2396: Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation

I don't understand what your problem is. Using any of analysisdata, or even the per-frame data objects, is completely...

01/03/2018

08:13 PM GROMACS Bug #2373: gmx -nice can't work

It is not clear from the issue description or the title, but, e.g., @gmx mdrun -nice 19@ should still work, and that ...

12/19/2017

08:56 PM GROMACS Bug #2357: GMX_GPU=no doesn't work if initially set to auto

This code is not using gmx_option_trivalue(), so that is unrelated. It just happens to use similar variable names for...

09/04/2017

10:38 AM GROMACS Revision 7b4d632d: Introduce self-pairs search in nbsearch

Make it possible to search for all pairs within a single set of
positions using AnalysisNeighborhood. This effective...

10:38 AM GROMACS Revision 741a0190: Refactor analysis nbsearch tests

Remove assumptions from the tests about the order in which pairs are
returned. Prepares the tests for an all-pairs s...

08/21/2017

05:45 PM GROMACS Revision 947fe552: Simple union-find structure

Implement a simple data structure that, given a list of items
(represented by integer indices), keeps track of a part...

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...