Teemu Murtola

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  • Last connection: 09/20/2018





04:20 PM GROMACS Task #2396: Refactor trajectoryanalysis module to allow handling of trajectory frame manipulation
I don't understand what your problem is. Using any of analysisdata, or even the per-frame data objects, is completely...


08:13 PM GROMACS Bug #2373: gmx -nice can't work
It is not clear from the issue description or the title, but, e.g., @gmx mdrun -nice 19@ should still work, and that ...


08:56 PM GROMACS Bug #2357: GMX_GPU=no doesn't work if initially set to auto
This code is not using gmx_option_trivalue(), so that is unrelated. It just happens to use similar variable names for...


10:38 AM GROMACS Revision 7b4d632d: Introduce self-pairs search in nbsearch
Make it possible to search for all pairs within a single set of
positions using AnalysisNeighborhood. This effective...
10:38 AM GROMACS Revision 741a0190: Refactor analysis nbsearch tests
Remove assumptions from the tests about the order in which pairs are
returned. Prepares the tests for an all-pairs s...


05:45 PM GROMACS Revision 947fe552: Simple union-find structure
Implement a simple data structure that, given a list of items
(represented by integer indices), keeps track of a part...


06:39 AM GROMACS Revision ef7ed781: Prune unnecessary cells in analysis nbsearch
When doing a grid-based neighborhood search, do not compare pairs in
grid cells that are completely outside the cutof...


03:51 PM GROMACS Revision 012dd486: Fix hwloc detection
In some cases, including the release workflow build in Jenkins, this
could fail because it uses a CMake macro without...


08:32 AM Support Platforms Bug #2213 (Resolved): bs_nix1204 jenkins fails with gcc-4.6
Seems to work now.


10:23 AM GROMACS Revision 8aeca67d: Support scoped key-value tree transform rules
Resolve several TODOs about having the knowledge of the "applied-forces"
option section scattered in different places...

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