alchemistry/alchemlyb: 1.0.0

The 1.0.0 release of alchemlyb comes with a stable API and multiple enhancements for postprocessing and workflows. Importantly, the 1.x release of alchemlyb only supports pymbar >=3.0.5, = 4 soon (see #205 , #207) and then release a 2.0.0 of alchemlyb. We will not backport fixes from 2.x to 1.x or maintain a 1.x for the long term (unless volunteers from the community offer to take on maintenance). Supported platforms We follow NEP29 for supported Python/numpy versions. Currently supported: Python 3.8 – 3.10 (continuously tested), 3.11 (manually tested) Linux, macOS, Windows pymbar >= 3.0.5, < 4 Packages are available from PyPi and conda-forge. Highlights stable API complete absolute binding free energy (ABFE) workflow (#114, #231) in the new workflow module (#188) more robust AMBER parser (#221, #225, #226, #227, #229, #238) new fractional equilibration time convergence analysis ( $R_c$ and $A_c$ from Fan et al 2021) common extract(file, temperature) function to read both dHdl and u_nk data in one pass if possible (#222) Contributors @xiki-tempula @DrDomenicoMarson @orbecks