1.0.1
Patch-level release with bug-fixes.
Note that AutoMBAR
is being deprecated and scheduled for removal in release 2.0.0 because the MBAR estimator in pymbar 4.0 already provides the equivalent functionality. alchemlyb 2.0.0 will only support pymbar >= 4.0.
(We only fixed the docs and restructured some tests but these changes do not affect user-facing behavior.)
Fixes
- #272 : AMBER parser had a "too strict" regex to extract values by @DrDomenicoMarson in #273
- #274 : Slicing will no longer drop the NaN rows by @xiki-tempula in #275
- #276 : ABFE workflow crashed with
forwrev=0
by @xiki-tempula in #282
Deprecations
- #284 : deprecated
AutoMBAR
by @xiki-tempula in #285
Full Changelog: 1.0.0...1.0.1