[WIP] engine_masses feature; use in Gromacs engine#1119
[WIP] engine_masses feature; use in Gromacs engine#1119dwhswenson wants to merge 1 commit intoopenpathsampling:masterfrom
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Codecov Report
@@ Coverage Diff @@
## master #1119 +/- ##
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- Coverage 81.75% 81.74% -0.02%
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Files 142 143 +1
Lines 15612 15622 +10
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+ Hits 12764 12770 +6
- Misses 2848 2852 +4
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Leaving a comment here to keep the issue clean, but about
I am pretty sure that was fixed in PyRETIS by letting gromacs run a |
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@sroet : Yes, I think that is the approach to take, but implementing and testing it will take a bit of time, and is beyond what I can promise before the end of this month. (Goal for the next two weeks is to get 1.6 released before my ACS talk on Aug 24; I'm just glad to finally be back to working on OPS!) |
Good luck with your talk! Just ping me if you want my eyes on something. |
Apparently Gromacs snapshots didn't have masses associated? See #1117. I was pretty sure we've used masses here before, but can't find an example of it.
Note that the better long-term solution for the needs of #1117 will be an
engine.randomize_velocities-- we already have the machinery to use this, but haven't actually implemented any examples yet.