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Release/0.9.3 (#925)
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* start of release PR for 0.10.0

* added CI changes

* changelog done as of Fri Jan 21 03:28:31 PM MST 2022

* oops missed one, now it is up to date

* update release version and name

* added PR 924 to change log
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mikemhenry authored Feb 7, 2022
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Expand Up @@ -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 <https://github.com/choderalab/perses/releases>`_.

0.9.3 - Release
---------------

Bugfixes
^^^^^^^^

- (PR `#894 <https://github.com/choderalab/perses/pull/894>`_)
Remove unused argument 'implicitSolvent' from SystemGenerator in tests.

- (PR `#893 <https://github.com/choderalab/perses/pull/893>`_)
Add installation instructions to readme.

- (PR `#892 <https://github.com/choderalab/perses/pull/892>`_)
Allow `generate_dipeptide_top_pos_sys` to accept `demap_CBs`.

- (PR `#878 <https://github.com/choderalab/perses/pull/878>`_)
Fix stochastic failures in RepartitionedHybridTopologyFactory test.

- (PR `#877 <https://github.com/choderalab/perses/pull/877>`_)
Fix naked charge padding (sigmas for hydroxyl hydrogens are changed from 1.0 nm to 0.06 nm).

- (PR `#874 <https://github.com/choderalab/perses/pull/874>`_)
Added readme instructions on how to run perses examples using the docker container with GPUs/CUDA.

- (PR `#866 <https://github.com/choderalab/perses/pull/866>`_)
Fix endstate validation handling in PointMutationExecutor.

- (PR `#860 <https://github.com/choderalab/perses/pull/860>`_)
Simplify `_construct_atom_map` for protein mutations.

- Various CI fixes
* PR `#787 <https://github.com/choderalab/perses/pull/787>`_
* PR `#850 <https://github.com/choderalab/perses/pull/850>`_
* PR `#858 <https://github.com/choderalab/perses/pull/858>`_
* PR `#868 <https://github.com/choderalab/perses/pull/868>`_
* PR `#871 <https://github.com/choderalab/perses/pull/871>`_
* PR `#880 <https://github.com/choderalab/perses/pull/880>`_
* PR `#887 <https://github.com/choderalab/perses/pull/887>`_
* PR `#898 <https://github.com/choderalab/perses/pull/898>`_

New features
^^^^^^^^^^^^

- (PR `#896 <https://github.com/choderalab/perses/pull/896>`_)
Drop support for older OpenMM versions.
We now only support versions >= 7.6.0.

- (PR `#924 <https://github.com/choderalab/perses/pull/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 <https://github.com/choderalab/perses/pull/835>`_)
Write out YAML file after all options are parsed and set. Saved as YAML original file name + date + time. Resolves
`#817 <https://github.com/choderalab/perses/issues/817>`_.
Expand All @@ -27,7 +79,8 @@ Bugfixes
More info at `#613 (comment) <https://github.com/choderalab/perses/issues/613#issuecomment-899746348>`_.

New features
^^^^^^^^
^^^^^^^^^^^^

- (PR `#708 <https://github.com/choderalab/perses/pull/708>`_)
Create visualization module for generating PyMOL movies.
- (PR `#834 <https://github.com/choderalab/perses/pull/834>`_)
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