Release 1.4.0#952
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Fixes problem reloading dicts with UUID objects as keys
will facilitate better caching behavior, as well as being more direct
Mostly comments to help when I get back to this
also moved everything to experimental/ Next: need to create a class to do the is_iterable/is_mappable stuff, with a cache of class to result (since that won't change)
but not yet deserialize
np.array with no shape should return float
SimStore: Support for OpenMM snapshots
SimStore: Simplify OPS Storage constructor
fix numpy 1.19 DeprecationWarning: tostring()
Fix: OPS hangs when external engine errors/exits unexpectedly
…houldn't be put on master" This reverts commit c2d47f0.
Reactive flux (updated PR)
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This is ready for review and comment. I will leave it open for at least 24 hours, merging no earlier than Thu 24 Dec 11:00 GMT (12:00 local). |
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(Aiming to get the release out just in time for Christmas! 😄) |
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I only had a closer look at the gromacs and external engine changes, see my comment on the other PR #913 . |
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OpenPathSampling 1.4 introduces SimStore, our (experimental) new storage system. It is faster and more flexible than the old storage system, and will be the only storage in OPS 2.0. As an experimental addition, its API is not locked. However, the parts that are likely to change deal with extending SimStore (e.g., supporting new types). Regular usage to save and load results of simulations should now be stable.
In addition, OPS 1.4 adds a reactive flux (Bennett-Chandler) calculation, plus many small improvements and bug fixes.
New features and enhancements
Experimental (beta) features
Bugs fixed
Miscellaneous improvements