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Release 0.9.4 (#941)
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ijpulidos authored Feb 25, 2022
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Expand Up @@ -8,6 +8,25 @@ 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>`_.

0.9.4 - Release
---------------

Performance optimizations:
^^^^^^^^^^^^^^^^^^^^^^^^^
- (PR `#938 <https://github.com/choderalab/perses/pull/938>`_) Separate ContextCache objects are now created for propagation and energy computation in replica exchange calculations to avoid periodic cycling behavior.

Bugfixes
^^^^^^^^
- (PR `#938 <https://github.com/choderalab/perses/pull/938>`_) Mixed precision and deterministic forces are used by default.
- (PR `#938 <https://github.com/choderalab/perses/pull/938>`_) Velocities are refreshed from the Maxwell-Boltzmann distribution each iteration to avoid sudden cooling when simulations are resumed.
- (PR `#944 <https://github.com/choderalab/perses/pull/944>`_) Fixes to visualization module.

Enhancements
---------------
- (PR `#909 <https://github.com/choderalab/perses/pull/909>`_) Overhaul of Folding@home setup pipeline
- (PR `#909 <https://github.com/choderalab/perses/pull/909>`_) `use_given_geometries` is now `True` by default
- (PR `#934 <https://github.com/choderalab/perses/pull/934>`_) Preview of new CLI tool perses-cli that takes in a yaml file and creates dummy output. Work in progress. CLI/API still subject to changes.

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

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