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. We plan to switch to pymbar >= 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)

For all changes in this release see CHANGES.

Contributors

• @xiki-tempula
• @DrDomenicoMarson
• @orbeckst