GROMACS development

07/01/2020

04:34 PM GROMACS Revision 80b4531f: Revert "Make everything run on Gitlab infrastructure."

This reverts commit af3b2782f26d6bde2975a581de7b3fc8bf69b954.

03:42 PM GROMACS Revision ff579ae8: Change builds that use failing docker containers

Changes builds away from the gromacs/cmake-3.9.6-gcc-5-cuda-9.0-openmpi:2020
and gromacs/cmake-3.9.6-gcc-6-cuda-10.1-...

10:45 AM GROMACS Revision f9b5d386: Disable failing builds for master branch

Change builds that use failing docker containers
Changes builds away from the
gromacs/cmake-3.15.7-gcc-8-cuda-10.1-n...

06/29/2020

10:18 PM GROMACS Revision af3b2782: Make everything run on Gitlab infrastructure.

Change-Id: I0cfbc2e287641d9f9e9e1cf3a54c9237a6d6c8e2

06/26/2020

07:26 PM GROMACS Revision cede9c8e: Make DSSP default path configurable

Fixes #3520
Change-Id: I19347890b7e5baf0a10c0d4d803a9e479c53714a

03:32 PM GROMACS Revision 8591c4b2: Minor cleanup in gmx bar

Just to make static analyser happy in dependent change.
Change-Id: I3e590b8ee7e6fa81ed334556dec86c2f7e7f4425

06/24/2020

08:46 PM GROMACS Revision 3be1ef6c: Fix warning about needing config.h

A comment would lead to the warning in the check source build.
Change-Id: Iacfc2f97827b31feb674b3c53bd2c4eff065a859

06/18/2020

02:40 PM GROMACS Revision 99f30ce8: Fix missing #include <string>

Only showed up in MSVC 2019 builds.
Fixes #3559
Change-Id: Ie5162ff6d922d7dbd8e7fd867327f68de1c8b682

06/12/2020

10:09 AM GROMACS Revision d57c00bb: Fix false initialization values in gmx hbond

Previous refactoring left some variables in an uninitialized state or
with values from previous code paths.
Fixes #3...

06/11/2020

02:31 PM GROMACS Revision 657bfbda: Fix false initialization values in gmx hbond

Previous refactoring left some variables in an uninitialized state or
with values from previous code paths.
Fixes #3...