alchemlyb: the simple alchemistry library

alchemlyb is a Python library for the analysis of alchemical free energy calculations, a crucial method in computational chemistry and biology. It provides flexible building blocks for parsing data from molecular dynamics engines, subsampling time series data, and estimating free energies using best-practice approaches like Multistate Bennett Acceptance Ratio (MBAR), Bennett Acceptance Ratio (BAR), and Thermodynamic Integration (TI). The library also offers high-level, end-to-end workflows for streamlined analysis. It is currently at version 2.5.0 and under active development, adhering to semantic versioning to ensure API stability within major releases.