2.0.0
New major release with backwards-incompatible changes.
The 2.x releases of alchemlyb are based on pymbar release ≥ 4.0.0 (see Discussion #205 ). Compared to the 1.x releases of alchemlyb, which were based on pymbar ≥3.0.5,<4, the API for the estimators.MBAR estimator underwent small changes and alchemlyb's AutoMBAR estimator was removed because the new pymbar MBAR estimator provides its own robust minimizer method selection approach. Code that was written for alchemlyb 1.x will likely run but because pymbar itself went through a major release, we advise caution and careful checking of all results. Compare the output of alchemlyb 1.0.1 (the last release that uses pymbar 3.x) to output from the current alchemlyb 2.0.0.
What's Changed
- use pymbar 4 for estimators by @xiki-tempula in #268
- create output directory when it didn't exist for workflow by @xiki-tempula in #290
- raise Exception when no file has been matched in ABFE workflow by @xiki-tempula in #289
Full Changelog: 1.0.1...2.0.0
