GROMACS development

Today

01:25 PM GROMACS Feature #2993 (New): Scalar and structured type expression and definitions for API

Operation implementations need to be able to express their allowed inputs and available outputs in ways that support ...

12:24 PM GROMACS Revision f0312d61: Merge remote-tracking branch 'gerrit/master' into kassonLabFork

08:55 AM GROMACS Revision 750b75de: Add a docker layer with a jupyter notebook server.

Provide a docker image based on the gmxapi/ci-mpich image that runs a
Jupyter notebook server for easier browsing of ...

06/21/2019

10:44 AM GROMACS Feature #2615: Switch to Python3

Szilárd Páll wrote:
> This has been showing up in my cmake configure runs recently:
> [...]
> AFACIT commit:296166...

06/19/2019

01:36 PM GROMACS Revision a8f40ef6: Merge documentation works in progress.

01:33 PM GROMACS Revision 2a861566: Merge branch 'gerrit_master' into kassonLabFork

12:24 PM GROMACS Feature #2985 (New): Python package documentation

Some infrastructure and organizational details need to be worked out to build and publish documentation related to th...

11:38 AM GROMACS Revision e5a8e153: Updates to gmxapi docker entry points.

* Read GMXRC in gmxapi docker test environment. Allows `gmx` binary to
be easily discovered by Python wrappers. Sup...

06/18/2019

07:34 PM GROMACS Revision b67801d7: Updates to gmxapi docker entry points.

* Read GMXRC in gmxapi docker test environment. Allows `gmx` binary to
be easily discovered by Python wrappers. Sup...

03:48 PM GROMACS Revision 10c4dc06: Type hints, annotations, checking, and refinement.