Published December 10, 2022
| Version 1.0.1
Software
Open
alchemistry/alchemlyb: 1.0.1
Creators
- 1. Arizona State University
- 2. Datryllic LLC
- 3. PNNL
- 4. @implydata
- 5. SC SimTech, University of Stuttgart, Germany
- 6. CNRS
- 7. University of Illinois at Urbana-Champaign
Description
Patch-level release with bug-fixes.
Note that AutoMBAR is being deprecated and scheduled for removal in release 2.0.0 because the MBAR estimator in pymbar 4.0 already provides the equivalent functionality. alchemlyb 2.0.0 will only support pymbar >= 4.0.
(We only fixed the docs and restructured some tests but these changes do not affect user-facing behavior.)
Fixes- #272 : AMBER parser had a "too strict" regex to extract values by @DrDomenicoMarson in https://github.com/alchemistry/alchemlyb/pull/273
- #274 : Slicing will no longer drop the NaN rows by @xiki-tempula in https://github.com/alchemistry/alchemlyb/pull/275
- #276 : ABFE workflow crashed with
forwrev=0by @xiki-tempula in https://github.com/alchemistry/alchemlyb/pull/282
- #284 : deprecated
AutoMBARby @xiki-tempula in https://github.com/alchemistry/alchemlyb/pull/285
Full Changelog: https://github.com/alchemistry/alchemlyb/compare/1.0.0...1.0.1
Files
alchemistry/alchemlyb-1.0.1.zip
Files
(326.2 kB)
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md5:424e05d2ac6bfc7933681c10889b6695
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Additional details
Related works
- Is supplement to
- https://github.com/alchemistry/alchemlyb/tree/1.0.1 (URL)