[gmx-developers] last days for 5.1

Shirts, Michael R. (mrs5pt) mrs5pt at eservices.virginia.edu
Wed Aug 5 16:22:43 CEST 2015

> I'll re-run some ensemble-checking tests on a range of hardware. This is important to do with all the bells and whistles on/default, because we have to disable some of those for the regression testing to work reliably.

I'm interested in how I can help make this more automated and easier for other people to use.  If there are specific tasks that  can be done towards making this part of a general gromacs suite, please let me know.  This is high priority, since I will almost certainly need this for revising the integrator suite.

>  I will also try re-run a battery of free-energy tests we ran while fixing issues just before 5.0. Nothing should have changed, but we may as well find out.

I'd also be interested in what these are as well and how I can help automate/improve.

Michael Shirts
Associate Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434) 243-1821

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