GROMACS development

08/14/2018

04:48 PM GROMACS Feature #2585: Infrastructure supporting external API

With regard to gmxapi milestone 16 (exception firewall), @Roland asks "What's wrong with throwing exceptions out of t...

04:48 PM GROMACS Feature #2610 (New): API status object

gmxapi milestone 17 as described in #2585
Clients of a GROMACS installation need a robust and well-defined way to ...

03:32 PM GROMACS Feature #2585: Infrastructure supporting external API

@joe
I'm not sure if you are saying the headaches are from not having the TPR available while wanting to use the too...

08/09/2018

02:26 PM GROMACS Feature #2605 (New): Library access to MD runner

gmxapi milestone 4 as described in #2585
Separate user interface from Mdrunner initialization. mdrun CLI program b...

01:11 PM GROMACS Feature #2585: Infrastructure supporting external API

When change 8158 is merged, the roadmap list and chart can be removed from this Redmine Issue in favor of the version...

10:44 AM GROMACS Feature #2091: CMake support for linking against libgromacs

This issue is possibly superseded by #2586 or otherwise inconsistent with the GROMACS roadmap. Maybe it should be clo...

10:40 AM GROMACS Feature #2592 (Resolved): Allow compile caching with ccache

08/08/2018

04:00 PM GROMACS Revision 04190c78: Enable ccache compiler wrapper when available.

Let CMake use ccache compiler wrapper via `..._LAUNCHER`.
For gcc and compatible compilers, the cost of rebuilding c...

08/07/2018

03:21 PM GROMACS Revision 28dc24b0: Add some developer help to Developer Guide.

Import helpful stuff from old web site.
Change-Id: I9ae4e872a8de014e9ddd3afed47067e9f7aac405

08/01/2018

05:48 PM GROMACS Revision c321c04c: Remove extraneous gitignore line.

The line for `#*` is a comment, but is not a useful one. It may
have been intended (and may be misread) to indicate t...