alchemistry/alchemlyb: 2.0.0
- Oliver Beckstein
- David Dotson
- Zhiyi Wu
- Dominik Wille
- Domenico Marson
- Ian Kenney
- shuail
- Hyungro Lee
- trje3733
- Victoria Lim
- Alexander Schlaich
- Irfan Alibay
- Jérôme Hénin
- Mohammad Soroush Barhaghi
- Pascal Merz
- Tom Joseph
- Wei-Tse Hsu
DOIAbstract
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 py...
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