Release 1.7.0#1160
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Bump 1.6.2.dev0
… into new_path_tree
This will need some cleanup, but it is in reasonable shape now
Might update the outputs from CLI help commands
Update Python version in test-openmm-rc
… into new_path_tree
Volume shooting point selector
This looks like a SQLAlchemy 2.0 issue that isn't covered in the current unit tests, but is covered in some more extensive external tests.
This adds a touch point for path density histogram subclasses to change what occurs when adding an OPS trajectory to a PathDensityHistogram. I needed this when playing with the idea of having a custom histogram that would also track all trajectories that passed through a given histogram bin.
Let UUID determine equality for ensembles
Co-authored-by: Sander Roet <sanderroet@hotmail.com>
Co-authored-by: Sander Roet <sanderroet@hotmail.com>
New path tree
… into uuid-indices
SimStore performance improvements and fixes
This is required to correctly build the CLI docs. If a user tries to build the docs without the CLI installed, that should still be fine, but it won't get the CLI parameters.
Co-authored-by: Sander Roet <sanderroet@hotmail.com>
CLI `compile` docs
Add `restart_at_step` for `ExternalEngine` (for numeric filenames)
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## stable #1160 +/- ##
==========================================
- Coverage 81.76% 81.32% -0.45%
==========================================
Files 142 142
Lines 15612 15659 +47
==========================================
- Hits 12765 12734 -31
- Misses 2847 2925 +78 ☔ View full report in Codecov by Sentry. |
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Merging this will create a new OPS release. It looks to me like project coverage issues here might be related to deprecations that are no longer supported. I'm willing to allow that since patch coverage is 100%, and all other tests pass. This is ready for review and comment. Without review, I will merge this after at least 24 hours, no sooner than Fri 04 Oct 01:00 GMT (Thu 03 Oct 20:00 my local). |
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OpenPathSampling 1.7.0 contains several pieces of new functionality and some bug fixes. Most significant is probably the experimental new path tree functionality, which works with data stored from SimStore ("experimental" storage, now recommended for most use cases).
Enhancements
restart_at_stepforExternalEngine(for numeric filenames) (#1105)PathDensityHistogram._add_ops_trajectory(#1154 #refactor)Experimental (beta) features
Bugs fixed
SQLStorageBackend.load_storable_function_table(#1153 #experimental)Miscellaneous improvements