GROMACS development

10/13/2020

09:50 AM GROMACS Revision bea480df: Add missing header in shake to fix mac clang compilation

Missing <cstdlib> fails compilation due to usage of qsort
on mac.
Closes #3730

09/16/2020

09:35 AM GROMACS Revision 1cf9fc88: Extend user docs on affine transformations for densities

Add more extensive information to the reference manual and .mdp option description
in the user-guide.
Fix one docume...

09/07/2020

10:23 PM GROMACS Revision 993f6509: Fix clang-format failure in coordinatetransformation.h

Fixes formatting clang format error.

08/13/2020

09:26 AM GROMACS Revision 6221c3ab: Remove superfluous math utility functions

Remove max_cutoff and gmx_greatest_common_divisor from utilities.h.
max_cutoff was never used
C++17 introduces std:...

07/02/2020

12:58 PM GROMACS Revision 6cca533a: Coordinate transformation on single RVecs

So far, coordinate transforamtions of TranslateAndScale and Scale
classes could only performed on ArrayRefs. This mea...

03/16/2020

04:50 PM GROMACS Revision 1f680e7d: Remove dysfunctional QMMM interface pt4

Clean-up leftover QMMM definitions
Change-Id: I751389f02a111f9a7ccd907fe63c0422df65cc92

04:27 PM GROMACS Revision 566390d0: Remove dysfunctional QMMM interface pt3

Removing QMMM from inputrec
Change-Id: I3873c2bfa97234ebdf25e49f8ed68be221f9f957

10:51 AM GROMACS Revision 75b99213: Remove dysfunctional QMMM interface pt2

Uncoupling from forcerec, deleting unused files.
Change-Id: Id72281a26b8b39b6d2a37f5f8a43330f399ce5aa

10:51 AM GROMACS Revision e67f9e8c: Remove dysfunctional QMMM interface pt1

Removing some of the by now obsolete QMMM functionality to ease
refactoring work on grompp and mtop
Change-Id: I4a97...

03/11/2020

02:00 PM GROMACS Revision 5c318c2f: Amend optional documentation

gmx::compat::optional, or the respective std::optional in C++17
are compelling to over-use in some cases. Added devel...