Eric Irrgang

  • Registered on: 10/04/2016
  • Last connection: 12/09/2019





10:47 AM GROMACS Feature #2961: How should Python package find GROMACS resources under various circumstances?
Joe Jordan wrote:
> > Eric Irrgang wrote:
> > > For issues such as helping users to build mpi4py...
> >
> > Note...


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


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 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...


12:33 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...


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...


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...


11:00 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...

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