OpenPathSampling 1.5 #1031
OpenPathSampling 1.5 #1031
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This will enable analysis, even with parallel hooks
…or' variable from SpringShootingStrategy
Warn if CVDefinedVolume CVs return iterables
"Hooks" for ShootFromSnapshotsSimulation (i.e., committor)
…dified storage hook to also suit pathsampling
…ties to ensure a smooth user experience; PathsimulatorOutputHook now uses regex matching to allow for some leeway in the timing output
This will make it easier to implement other approaches to running path sampling. For example, this should make it possible to: * clean up run_until_decorrelated * allow running until a certain number of accepted trajectories * use algorithms that use a replica reservoir
"Hooks" for PathSampling
Gracious kill hook
Codecov Report
@@ Coverage Diff @@
## stable #1031 +/- ##
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+ Coverage 80.25% 81.51% +1.26%
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Files 136 140 +4
Lines 14449 15399 +950
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+ Hits 11596 12553 +957
+ Misses 2853 2846 -7
Continue to review full report at Codecov.
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My automatic release note writing code has some issues with large releases, which was compounded by a change GitHub made which made manually creating these parts of these release notes a bit more of a headache. I'm hoping that contributors can double-check that all their contributions to this are included. From the commit list, that's @sroet and @hejung (and especially @sroet). If there are any PRs you've contributed to this release that got skipped in my manual process, please let me know. (Of course, release notes can also be edited later to correct things, so no worries if something slips through.) I will leave this open for at least 24 hours, merging no earlier than Tue 06 Jul 19:00 GMT (15:00 my local). On merging, this should cut a new release (immediately on PyPI, expect a few hours before that makes its way to conda-forge). |
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LGTM, all PR's from me that have been updated since Jan 30 (last OPS release) and were merged into master are included. One another note, we might want to add a place to track 2.0 release notes (so that things like #977 are not missed/forgotten) |
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LGTM! I dont recall any finished PRs from me except for the hooks stuff. |
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Thanks! I'll merge this later today, once the promised comment time window runs out (just in case anyone else has comments -- not likely).
We have a 2.0 label for that purpose. If I forget to label anything as 2.0 that should be, please let me know!
No worries -- that one will be great to have, but isn't something I've promised elsewhere with a specific version number. Merging in hooks (promised for 1.5) a was big weight off my shoulders. The things I've promised for 1.6 are in the 1.6 milestone (in particular #1001 and #1026), but of course there's room for other contributions to go in as well! |
OpenPathSampling 1.5 is a significant release, including many new features and enhancements. Highlights of this release are the implementation of Spring Shooting and the development of new "hooks" where users can patch in custom code during the simulation process, enabling much greater flexibility.
Note that the hooks are still considered beta code, and therefore some aspects of that API may change;
DEPRECATION: As of OPS 1.5,
MDTrajTopologyshould be imported fromopenpathsampling.engines, not fromopenpathsampling.engines.openmm.New features and enhancements
Experimental (beta) features
Bugs fixed
Miscellaneous improvements
engines.topology(#1012 @sroet, #1014) #Deprecations