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 All changes See the CHANGES file for details
First alpha release. Features: Parsers for GROMACS, including reduced potentials and gradients. Sub...
Major changes Overhaul of LangevinIntegrator and subclasses to better support nonequilibrium integr...
New patch release with bug fix. What's Changed Fix the dE method in u_nk2series to use the differen...
New major release with new parsers (Amber, NAMD, GOMC) and bug fixes. For details see the CHANGES. T...
The 1.0.0 release of alchemlyb comes with a stable API and multiple enhancements for postprocessing ...
New minor release with fixes to MBAR estimator to align with changes in upstream pymbar version 3.0....
New functionality (visualisation submodule) and more flexible preprocessors. Last version to officia...
Release with bug fixes and new functionality. Highlights gmx parser now defaults to dropping NaN an...
This is a major new release of alchemlyb. Highlights/Important Changes alchemlyb adopts NEP29 to ...
Features added by this release Automatic Alchemical Path Determination (#726) Langevin Splitting In...
New major release with backwards-incompatible changes. The 2.x releases of alchemlyb are based on py...
First official release. Features high test and documentation coverage, along with refinements to exi...
Fixes for bugs and documentation (see CHANGES). Includes an update to the mission (see Discussion #1...
New datasets and almost fully tested. This release still supports legacy versions of Python (2.7, 3...
Patch-level release with bug-fixes. Note that AutoMBAR is being deprecated and scheduled for removal...
First alpha release. Features: Parsers for GROMACS, including reduced potentials and gradients. Sub...
Major changes Overhaul of LangevinIntegrator and subclasses to better support nonequilibrium integr...
New patch release with bug fix. What's Changed Fix the dE method in u_nk2series to use the differen...
New major release with new parsers (Amber, NAMD, GOMC) and bug fixes. For details see the CHANGES. T...
The 1.0.0 release of alchemlyb comes with a stable API and multiple enhancements for postprocessing ...
New minor release with fixes to MBAR estimator to align with changes in upstream pymbar version 3.0....
New functionality (visualisation submodule) and more flexible preprocessors. Last version to officia...
Release with bug fixes and new functionality. Highlights gmx parser now defaults to dropping NaN an...
This is a major new release of alchemlyb. Highlights/Important Changes alchemlyb adopts NEP29 to ...
Features added by this release Automatic Alchemical Path Determination (#726) Langevin Splitting In...
New major release with backwards-incompatible changes. The 2.x releases of alchemlyb are based on py...
First official release. Features high test and documentation coverage, along with refinements to exi...
Fixes for bugs and documentation (see CHANGES). Includes an update to the mission (see Discussion #1...
New datasets and almost fully tested. This release still supports legacy versions of Python (2.7, 3...
Patch-level release with bug-fixes. Note that AutoMBAR is being deprecated and scheduled for removal...
First alpha release. Features: Parsers for GROMACS, including reduced potentials and gradients. Sub...
Major changes Overhaul of LangevinIntegrator and subclasses to better support nonequilibrium integr...
New patch release with bug fix. What's Changed Fix the dE method in u_nk2series to use the differen...