SimStore: Periodic CVs #990
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Coverage 80.58% 80.58%
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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 Sun 14 Mar 19:00 GMT (20:00 local). |
sroet
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Mar 14, 2021
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LGTM in general. I would like a slightly more specific test (just to make sure the error that you expect is raised). But please don't hang this PR on that.
openpathsampling/experimental/simstore/test_storable_function.py
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Co-authored-by: Sander Roet <sanderroet@hotmail.com>
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This PR adds information about periodicity to SimStore CVs. It reserves the kwargs
period_minandperiod_max.This isn't currently used anywhere in the core of OPS, but might be used in the future to combine
PeriodicCVDefinedVolumeandCVDefinedVolume(probably a good option for OPS 2.0).It will be used in the CLI for simulation setup.