GROMACS development

01/16/2020

07:11 PM GROMACS Feature #2896 (Feedback wanted): Python packaging

I think it is appropriate to revisit the decision to make the Python package dependent on a GROMACS installation and ...

05:11 PM GROMACS Task #2839: make module and file naming consistent

This seems like a good candidate for target 2021-refactoring

05:09 PM GROMACS Task #2770: change branch maintenance policy

Mark Abraham wrote:
> We do still need to merge into master, however.
Do we, though? If an issue affects both the...

04:31 PM GROMACS Task #3229: Move checkpointing to the beginning of the MD step

This seems like it should target '2021-refactoring'

01/15/2020

05:58 PM GROMACS Task #3297 (Accepted): Require gcc > 5

01:18 PM GROMACS Task #3300 (New): Abandon docs/OpenCLTODOList.txt?

The file docs/OpenCLTODOList.txt does not cite any tracked issues and is not mentioned in any tracked issues. It has ...

08:58 AM GROMACS Task #3047 (Feedback wanted): Set required versions for GROMACS 2021

08:42 AM GROMACS Task #3297: Require gcc > 5

Roland Schulz wrote:
> Would it make sense to skip GCC 6 and directly require GCC 7 in a year or two? That then woul...

01/14/2020

12:29 PM GROMACS Task #3297 (Accepted): Require gcc > 5

Required gcc version was updated to 5.1 for C++14 support. Is it too harsh to update the requirement to 6+ only a yea...

01/13/2020

05:40 PM GROMACS Feature #3242: Please do not remove the -nsteps flag

Szilárd Páll wrote:
> I think that is what most people use it for. I am not certain the user interface should not ca...