alchemistry/alchemlyb: 1.0.0
Creators
- 1. Datryllic LLC
- 2. Arizona State University
- 3. PNNL
- 4. @implydata
- 5. SC SimTech, University of Stuttgart, Germany
- 6. CNRS
- 7. University of Illinois at Urbana-Champaign
Description
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 platformsWe 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)
- @xiki-tempula
- @DrDomenicoMarson
- @orbeckst
Files
alchemistry/alchemlyb-1.0.0.zip
Files
(323.9 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/alchemistry/alchemlyb/tree/1.0.0 (URL)