1.0.1

[orbeckst]

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

• AMBER dVdl convert to pandas error #272 : AMBER parser had a "too strict" regex to extract values by @DrDomenicoMarson in AMBER parser had a "too strict" regex to extract values #273
• NAMD - decorrelation and equilibration detection fails in v0.7 and 1.0 #274 : Slicing will no longer drop the NaN rows by @xiki-tempula in Slicing will no longer drop the NaN rows #275
• ABFE workflow cannot handle 0 or False for forwrev #276 : ABFE workflow crashed with forwrev=0 by @xiki-tempula in Fix #276 #282

Deprecations

• Deprecation of AutoMBAR #284 : deprecated AutoMBAR by @xiki-tempula in Fix #284 #285

Full Changelog: 1.0.0...1.0.1

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This discussion was created from the release 1.0.1.