From 918cbbfc870c3d704ee52c49a9b91a263bebb632 Mon Sep 17 00:00:00 2001 From: Alan Grossfield Date: Fri, 8 Jan 2021 16:15:09 -0500 Subject: [PATCH] updated README to describe changes in version 3.3 [ci skip] --- README.md | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/README.md b/README.md index 610c33656..3f9215460 100644 --- a/README.md +++ b/README.md @@ -41,6 +41,20 @@ believe it's correct. For help with installing LOOS, please see the [INSTALL.md](INSTALL.md) file. For more details about what has changed in LOOS, see the [ChangeLog](ChangeLog) file. +### Release 3.3.0 + +This release has a new and improved facility for reweighting (from Louis Smith), methods for calculating logistic and hard-cutoff lateral densities in AtomicGroup, several new tools for working with clusters in the Clustering package, and dipole computation in membrane_map. + +There are also a number of bugfixes: + - Incorrect bonds removed from add_molecule.py + - Fixed units for periodic box read by gmxdump2pdb.pl + - Update to handle new constraints format in gromacs 2020.3+ in gmxdump2pdb.pl + - Fixed charge units when reading Amber prmtop files + - OMG correctly handles 4- and 5-site water models + - In subsetter and merge-traj, the --regex and --scanf flags now imply --sort + + There were also a few housekeeping updates. We migrated continuous integration from Travis-CI to GitHub Actions, Louis Smith contributed a *much* cleaner .gitignore file, and we fixed a potential build-bug where the C++ file generated by swig had different names depending on which compiler/swig version was used. We also added scikit-learn to the list of conda packages installed by conda_build.sh, and fixed a silly bug in its detection of the available compilers. + ### Release 3.1.0 This is another major release. The biggest change is a totally reworked build