GROMACS development

Today

07:38 AM GROMACS Revision df0c07fd: Fix logic error in gmxapi.version.api_is_at_least().

Change-Id: I15707471a350ba908d0725e54a097bfa288fcdb7

10/13/2019

01:50 PM GROMACS Feature #3134 (Feedback wanted): gmxapi Python exception names may need improvement

In Python, we may prefer to avoid name collisions with built-in exceptions. Even though we use a separate namespace (...

01:13 PM GROMACS Revision cc9fb746: Update sample_restraint documentation entry points.

TODO:
* After beta 2, we can add some new permalinks for web-based
* there are a few other "to do"s noted in the upda...

01:07 PM GROMACS Task #3133 (New): Cookiecutter for sample_restraint

Since the gmxapi sample_restraint code is now a subproject of the GROMACS project, it is no longer trivial to fork a ...

01:00 PM GROMACS Task #3132 (New): gmxapi testing support tools

The gmxapi C++ API tests currently require facilities from the libgromacs target and mdrun modules, but it ought to b...

12:45 PM GROMACS Bug #3111: sample_restraint testing should not download files

Note that this only occurs if both BUILD_TESTING and GMX_PYTHON_PACKAGE are set, so the workaround is to build docume...

12:21 PM GROMACS Feature #3034 (Closed): Python gmxapi exception hierarchy

11:57 AM GROMACS Revision 4b2626f7: Test float and int gmxapi parameter updates.

Also updates the spc_water_box test fixture resource to specify an
exactly representable time step.
Change-Id: I5691...

11:55 AM GROMACS Revision eaddf19d: Usability updates for gmxapi/docs Docker image.

* Allow specifying a tagged version of gmxapi/ci-mpich to build on.
Updates like Change-Id: I9f67d46aa93fb789825cb7...

10/12/2019

03:41 PM GROMACS Revision 92083a23: Improve parameter typing for gmxapi simulation parameter setter.

* Use conventional simple built-in types for simulation parameter
setter.
* Resolve a sphinx warning due to unrecog...