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openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.
https://docs.openforcefield.org/projects/evaluator
MIT License
55 stars 18 forks source link

Deprecate Yank protocols #490

Closed mattwthompson closed 1 year ago

mattwthompson commented 1 year ago 

>>> 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(
codecov[bot] commented 1 year ago

Codecov Report

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

Additional details and impacted files