Published December 29, 2021
| Version 0.6.0
Software
Open
alchemistry/alchemlyb: 0.6.0
Creators
- 1. Arizona State University
- 2. University of Oxford
- 3. Rutgers University
- 4. @implydata
- 5. SC SimTech, University of Stuttgart, Germany
- 6. CNRS
- 7. University of Illinois at Urbana-Champaign
Description
Release with new functionality.
Please note that the GitHub Discussions forum is now enabled where you can ask questions and get involved in the next steps for alchemlyb.
Highlights- support for NAMD Interleaved Double-Wide Sampling (IDWS) (PR #135)
- various improvements to the robustness of parsing NAMD fepout files (#145)
- forward/backward convergence analysis in the new alchemlyb.convergence module (PR #168)
- automatic MBAR solver (AutoMBAR) that falls back to a potentially more stable solver mode (#170)
- Python 3.10 is fully supported
See the CHANGES file for details.
Files
alchemistry/alchemlyb-0.6.0.zip
Files
(231.8 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:8020ebfba74b92f26956a4322d31c92c
|
231.8 kB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/alchemistry/alchemlyb/tree/0.6.0 (URL)