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Kevin Boyd

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08/13/2018

02:59 AM GROMACS Bug #2604: gmx msd appears broken in master
From git bisect, the change that broke it is commit 8517dc152f402d538c58061d44f849b1a1102e6b , which didn't actually...
02:57 AM GROMACS Bug #2604: gmx msd appears broken in master
From git bisect, the change that broke it is commit 8517dc152f402d538c58061d44f849b1a1102e6b , which didn't actually...

08/10/2018

07:49 AM GROMACS Revision 339534c0: Added physical validation document to the dev manual.
physical_validation.rst had been written but not added to the
document generation
Unwrapped a few lines that were ca...

08/08/2018

01:49 AM GROMACS Bug #2604 (Resolved): gmx msd appears broken in master
gmx msd results in a bunch of nans. The first value (lag = 0, so msd=0) is fine, as is the second. From the third on ...

08/06/2018

10:09 PM GROMACS Task #2368 (In Progress): update implementation of gmx msd
02:30 PM GROMACS Feature #1929 (Resolved): gmx solvate only updates topology when the solvent is "SOL"
Applied in changeset commit:9931becca91d465ef16aa522559f3ed782c20069.
02:21 PM GROMACS Revision 9931becc: Fix gmx solvate topology updating
The topology update of gmx solvate was hardcoded to SOL molecules
(and some of the reported quantities also registere...

08/04/2018

10:30 PM GROMACS Task #2539 (Resolved): Support hwloc 2.x.x
Applied in changeset commit:6f58aa984a84c651419f5de9b46b81ade136619c.
10:15 PM GROMACS Revision 6f58aa98: Support hwloc 2.x.x
Created compatibility layer to account for API changes moving
from hwloc 1.x.x to 2.x.x while retaining support for v...

08/03/2018

02:07 PM GROMACS Task #2539: Support hwloc 2.x.x
Mark Abraham wrote:
> When he visited recently, Kevin was interested to work on providing a wrapper layer so that th...

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