GROMACS development

07/31/2019

11:27 PM GROMACS Bug #3051 (Rejected): Minimization hangs with constraints and soft-core potentials

Minimization stops at step 0 and does not exit in a coarse-grained system with constraints and soft-core potentials. ...

07/25/2019

10:15 AM GROMACS Revision 6941eb5a: Add transpose operation to Matrix3x3

refs #2976
Change-Id: I8f0ce04b18be1e8b119de02cb6b52b3314cd67eb

05:56 AM GROMACS Task #2976: Basic math for Multidimensional arrays

There are a few composite functions which are used once or twice that I'm not sure are worth reimplementing for matri...

07/23/2019

07:57 AM GROMACS Revision 6ca5b0d8: Modernize syntax of enable_if and traits to use _t helpers

From c++ 14, "typename std::enable_if<something>::type"
can be reduced to
"std::enable_if_t<something>"...

07/11/2019

08:22 AM GROMACS Revision 0b95cdce: Use const views in matrix determinant calculation

Reduces scope of the matrix.h implementation to just reals
Change-Id: Ide66967b35ffc58b3e61c403d3ce1862b5f5b8ca

08:22 AM GROMACS Revision b0bced27: Add trace functionality to 3x3 matrices

Replacement for vec.h trace
Change-Id: I5c452cb36bab277ffcb3f2f9645d3d025a1805a8

08:09 AM GROMACS Revision d3190b9c: Clean up gmx solvate

Changed c-style struct to C++ with defaults, and changed a char*
field to a string.
Used vector instead of pointer a...

07/10/2019

09:53 AM GROMACS Revision 30b399fb: Add implicit conversion of mdspan-containing types to mdspan.

Analagous to arrayRef function args taking vectors, arrays as input
Change-Id: I701f6373592cdf4d30649041ffe8dee76423...

07/05/2019

07:15 PM GROMACS Revision 39509855: Change error message when attempting to offload to nonexistent GPUs

A user could interpret the error as no interactions detected rather
than no GPUs
Change-Id: Iedcc4555313edbb84a504bf...

05:21 AM GROMACS Bug #3023: Segmentation Fault when using pull-group1-pbcatom = -1 option

This is caused by a pull_group_work_t->localWeights vector being empty and having an index set