GROMACS development

12/07/2019

07:14 PM GROMACS Revision 5c16f991: Finalize gmxapi 0.1

Set 0.1 release metadata for Python package and C++ library.
Note that 0.1 is API identical to 0.0.8, but we are
tak...

12/06/2019

02:13 PM GROMACS Revision 1c046e78: Add notes on MPI with gmxapi Python package.

Change-Id: I7ecd33fcea482b8f300873fc7fdcea2c3958215e

10:43 AM GROMACS Revision 49abd18d: gmxapi Python package usage prose.

* Provide a walk through of basic gmxapi Python usage.
* Update one of the helper functions in test_subgraph.py to
...

10:43 AM GROMACS Revision 07e0bf13: Improve pytest fixtures for directory management.

* Add a pytest command line option to control whether to remove
temporary directories always, never, or conditional...

12/05/2019

12:33 PM GROMACS Task #3130: Interim handling of gmxapi data references.

Paul Bauer wrote:
> is there anything going to happen for 2020 still? Or should it be bumped to 2021?
I think the...

12/04/2019

03:27 PM GROMACS Bug #3228 (New): gmxapi.commandline_operation should gracefully handle input/output file arguments

Some @gmx@ commands have the effect of modifying a file in place, which is inconsistent with the gmxapi assumptions o...

01:43 PM GROMACS Bug #3227 (New): solvate does not check return status of gmx_file_rename

The update_top() function in solvate.cpp concludes with a call to @gmx_file_rename(temporary_filename, topinout);@ bu...

12/03/2019

06:20 PM GROMACS Task #2756: gmxapi integration testing

Paul Bauer wrote:
> I'll bump this for now to rc1
> @Eric, what is still missing here?
As far as I know, the mai...

11/27/2019

11:00 AM GROMACS Revision e2356b79: Add gmxapi_extension tests to 'tests' target.

Improve GMX_PYTHON_PACKAGE convenience targets. When GMX_PYTHON_PACKAGE
is ON, the subprojects in the python_packagin...

11/25/2019

02:46 PM GROMACS Bug #3024 (Closed): Bad logic for Sphinx detection CMake output

I think Change-Id: I84dfb03856b9f900fb21004bc676e4ff2647a4b4 resolves it to the extent of GROMACS conventions, as exp...