GROMACS development

07/17/2019

02:05 PM GROMACS Revision c05425ba: Move methods out from trjconv

Moves some functions out of trjconv to allow access in other tools as
well. This change is just code movement.
Chang...

07/12/2019

02:40 PM GROMACS Task #3036 (New): Allow logger streams to be exchanged after creation of a logger

A central logging handle will likely be created before all streams and/or output files are available to for the logge...

02:38 PM GROMACS Task #3035 (New): Provide central logger in wrapper binary

Having a central point for accessing a logging handle in the wrapper binary will allow universal access to the shared...

07/10/2019

09:40 AM GROMACS Bug #2972 (Closed): small bug in anaeig when comparing two eigenvector files

07/09/2019

10:31 AM GROMACS Revision 79963167: Fix link to acpype repository

Fix as reported on the user mailing list.
Change-Id: Ifdba6a60857360346653d3c9caaa929094bebae5

09:46 AM GROMACS Revision 2345babc: Fix postsubmit

Fix unstable post submit matrix by removing unused member functions in
constraint tests.
Change-Id: I156e8b1e6b1689a...

07/08/2019

01:44 PM GROMACS Bug #2950: wrong temperature reported at end of sim with uneven number of steps

so, investigating further I found that the only thing significantly diverging between the average and final write ste...

12:59 PM GROMACS Bug #2950 (Accepted): wrong temperature reported at end of sim with uneven number of steps

I just reproduced this with 3333 steps in a debug build on my machine.

11:16 AM GROMACS Revision 2f5fdc2d: Fix issues found by clang-tidy 7

Same issues as found for the master branch after switching the build
to run on a different machine.
Change-Id: Icf75...

10:04 AM GROMACS Bug #2949: cmake fails when building mdrun only

I can't reproduce this with the current HEAD of 2019 on my machine. Can you check if it is still an issue for you wit...