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Deprecate Yank protocols #490

Merged
merged 2 commits into from
Jan 25, 2023
Merged

Deprecate Yank protocols #490

merged 2 commits into from
Jan 25, 2023

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mattwthompson
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>>> from openff.evaluator.protocols.yank import *
Warning on use of the timeseries module: If the inherent timescales of the system are long compared to those being analyzed, this statistical inefficiency may be an underestimate.  The estimate presumes the use of many statistically independent samples.  Tests should be performed to assess whether this condition is satisfied.   Be cautious in the interpretation of the data.
/Users/mattthompson/software/openff-evaluator/openff/evaluator/protocols/yank.py:62: YankDepcrationWarning: The YANK protocol has been deprecated and will be removed in a future release. Free energy calculations will be enabled by Perses in the future.
  warnings.warn(

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codecov bot commented Jan 22, 2023

Codecov Report

Merging #490 (ec074c3) into main (e3f0a4e) will decrease coverage by 0.04%.
The diff coverage is 100.00%.

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@lilyminium lilyminium left a comment

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LGTM! Just a typo suggestion, but I won't block the merge.

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@mattwthompson mattwthompson merged commit d531bf7 into main Jan 25, 2023
@mattwthompson mattwthompson deleted the deprecate-yank-protocol branch January 25, 2023 03:42
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2 participants