GROMACS development

10/19/2018

09:40 AM GROMACS Revision eb041329: Documentation bug in gmxapi/context.h

Documentation for launch() refers to old behavior. Removed mentioned of
a persistent Status object.
Change-Id: I40ba...

10/15/2018

04:19 PM GROMACS Feature #2585: Infrastructure supporting external API

gmxapi milestones chart has been updated to reflect completed milestones (green) and in-progress milestones (blue). T...

04:16 PM GROMACS Task #2698 (New): gmxapi documentation integration

For GROMACS 2019, gmxapi doxygen documentation is built with separate targets:
* @gmxapi_cppdocs@ for installed he...

03:44 PM GROMACS Task #2623 (Resolved): Allow extensible MDModules and forceProviders.

The gmx::MDModules object created during launch of Mdrunner now owns a list of MDModule objects through their IMDModu...

03:39 PM GROMACS Feature #2586 (In Progress): Versioned libgmxapi target for build, install, headers, docs

gmxapi library is now built by default (when possible) and headers are installed. Various aspects need further develo...

03:34 PM GROMACS Feature #2587 (In Progress): Provide Context (e.g. to runner code) to manage client and runtime environment

For GROMACS 2019, we have a gmxapi::Context to manage the environment of client code, and a gmx::SimulationContext to...

03:29 PM GROMACS Feature #2605 (Resolved): Library access to MD runner

In addition to establishing Mdrunner creation through a builder, the legacy user options comprising most of the mdrun...

03:12 PM GROMACS Feature #2610 (Resolved): API status object

gmxapi::Status has been introduced in a minimal form. In general, more useful return values should be produced that d...

02:22 PM GROMACS Revision 7347b922: Release notes for restraint module and gmxapi.

Describe new features supporting gmxapi client code and runtime binding
of restraint code. Add "gmxapi external API" ...

10:23 AM GROMACS Bug #2688: ccache detection is static

Isn't this how CMake find_package generally works? The module not loaded shouldn't be a problem in module systems tha...