diff --git a/docs/changelog.rst b/docs/changelog.rst index d3056ba43..2c10013d8 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -8,10 +8,62 @@ This section lists features and improvements of note in each release. The full release history can be viewed `at the GitHub perses releases page `_. +0.9.3 - Release +--------------- + +Bugfixes +^^^^^^^^ + +- (PR `#894 `_) + Remove unused argument 'implicitSolvent' from SystemGenerator in tests. + +- (PR `#893 `_) + Add installation instructions to readme. + +- (PR `#892 `_) + Allow `generate_dipeptide_top_pos_sys` to accept `demap_CBs`. + +- (PR `#878 `_) + Fix stochastic failures in RepartitionedHybridTopologyFactory test. + +- (PR `#877 `_) + Fix naked charge padding (sigmas for hydroxyl hydrogens are changed from 1.0 nm to 0.06 nm). + +- (PR `#874 `_) + Added readme instructions on how to run perses examples using the docker container with GPUs/CUDA. + +- (PR `#866 `_) + Fix endstate validation handling in PointMutationExecutor. + +- (PR `#860 `_) + Simplify `_construct_atom_map` for protein mutations. + +- Various CI fixes + * PR `#787 `_ + * PR `#850 `_ + * PR `#858 `_ + * PR `#868 `_ + * PR `#871 `_ + * PR `#880 `_ + * PR `#887 `_ + * PR `#898 `_ + +New features +^^^^^^^^^^^^ + +- (PR `#896 `_) + Drop support for older OpenMM versions. + We now only support versions >= 7.6.0. + +- (PR `#924 `_) + Command line utility to automatically run and analyze benchmarks using the data set found in https://github.com/openforcefield/protein-ligand-benchmark/ + 0.9.2 - Bugfix release ----------------------- + Bugfixes ^^^^^^^^ + - (PR `#835 `_) Write out YAML file after all options are parsed and set. Saved as YAML original file name + date + time. Resolves `#817 `_. @@ -27,7 +79,8 @@ Bugfixes More info at `#613 (comment) `_. New features -^^^^^^^^ +^^^^^^^^^^^^ + - (PR `#708 `_) Create visualization module for generating PyMOL movies. - (PR `#834 `_)