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=0 by @xiki-tempula in https://github.com/alchemistry/alchemlyb/pull/282 Deprecation...
This release fixes a Python 2 bug caused by how Python 2 and Python 3 handle differently user-define...
What's Changed Fixes sanity check for empty bins in computePMF by @tuckerburgin in https://github.c...
Patch release to fix online documentation; no functional changes compared to 0.4.1
New major release with backwards-incompatible changes. The 2.x releases of alchemlyb are based on py...
New minor release with fixes to MBAR estimator to align with changes in upstream pymbar version 3.0....
The 1.0.0 release of alchemlyb comes with a stable API and multiple enhancements for postprocessing ...
Release with bug fixes and new functionality. Highlights gmx parser now defaults to dropping NaN an...
New major release with new parsers (Amber, NAMD, GOMC) and bug fixes. For details see the CHANGES. T...
Release with new functionality. Please note that the GitHub Discussions forum is now enabled where y...
What's New We now support computation of bootstrapped uncertainties for MBAR free energies -- just s...
New patch release with bug fix. What's Changed Fix the dE method in u_nk2series to use the differen...
First alpha release. Features: Parsers for GROMACS, including reduced potentials and gradients. Sub...
New Minor release. From this release, loguru is used for logging and pandas parquet file can be used...
New datasets and almost fully tested. This release still supports legacy versions of Python (2.7, 3...
This is a major new release of alchemlyb. Highlights/Important Changes alchemlyb adopts NEP29 to ...
This release fixes a Python 2 bug caused by how Python 2 and Python 3 handle differently user-define...
What's Changed Fixes sanity check for empty bins in computePMF by @tuckerburgin in https://github.c...
Patch release to fix online documentation; no functional changes compared to 0.4.1
New major release with backwards-incompatible changes. The 2.x releases of alchemlyb are based on py...
New minor release with fixes to MBAR estimator to align with changes in upstream pymbar version 3.0....
The 1.0.0 release of alchemlyb comes with a stable API and multiple enhancements for postprocessing ...
Release with bug fixes and new functionality. Highlights gmx parser now defaults to dropping NaN an...
New major release with new parsers (Amber, NAMD, GOMC) and bug fixes. For details see the CHANGES. T...
Release with new functionality. Please note that the GitHub Discussions forum is now enabled where y...
What's New We now support computation of bootstrapped uncertainties for MBAR free energies -- just s...
New patch release with bug fix. What's Changed Fix the dE method in u_nk2series to use the differen...
First alpha release. Features: Parsers for GROMACS, including reduced potentials and gradients. Sub...
New Minor release. From this release, loguru is used for logging and pandas parquet file can be used...
New datasets and almost fully tested. This release still supports legacy versions of Python (2.7, 3...
This is a major new release of alchemlyb. Highlights/Important Changes alchemlyb adopts NEP29 to ...
This release fixes a Python 2 bug caused by how Python 2 and Python 3 handle differently user-define...
What's Changed Fixes sanity check for empty bins in computePMF by @tuckerburgin in https://github.c...
Patch release to fix online documentation; no functional changes compared to 0.4.1