@@ -8,10 +8,62 @@ This section lists features and improvements of note in each release.
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The full release history can be viewed `at the GitHub perses releases page <https://github.com/choderalab/perses/releases >`_.
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+ 0.9.3 - Release
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+ ---------------
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+
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+ Bugfixes
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+ ^^^^^^^^
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+
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+ - (PR `#894 <https://github.com/choderalab/perses/pull/894 >`_)
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+ Remove unused argument 'implicitSolvent' from SystemGenerator in tests.
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+
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+ - (PR `#893 <https://github.com/choderalab/perses/pull/893 >`_)
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+ Add installation instructions to readme.
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+
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+ - (PR `#892 <https://github.com/choderalab/perses/pull/892 >`_)
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+ Allow `generate_dipeptide_top_pos_sys ` to accept `demap_CBs `.
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+
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+ - (PR `#878 <https://github.com/choderalab/perses/pull/878 >`_)
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+ Fix stochastic failures in RepartitionedHybridTopologyFactory test.
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+
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+ - (PR `#877 <https://github.com/choderalab/perses/pull/877 >`_)
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+ Fix naked charge padding (sigmas for hydroxyl hydrogens are changed from 1.0 nm to 0.06 nm).
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+
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+ - (PR `#874 <https://github.com/choderalab/perses/pull/874 >`_)
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+ Added readme instructions on how to run perses examples using the docker container with GPUs/CUDA.
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+
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+ - (PR `#866 <https://github.com/choderalab/perses/pull/866 >`_)
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+ Fix endstate validation handling in PointMutationExecutor.
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+
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+ - (PR `#860 <https://github.com/choderalab/perses/pull/860 >`_)
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+ Simplify `_construct_atom_map ` for protein mutations.
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+
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+ - Various CI fixes
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+ * PR `#787 <https://github.com/choderalab/perses/pull/787 >`_
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+ * PR `#850 <https://github.com/choderalab/perses/pull/850 >`_
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+ * PR `#858 <https://github.com/choderalab/perses/pull/858 >`_
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+ * PR `#868 <https://github.com/choderalab/perses/pull/868 >`_
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+ * PR `#871 <https://github.com/choderalab/perses/pull/871 >`_
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+ * PR `#880 <https://github.com/choderalab/perses/pull/880 >`_
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+ * PR `#887 <https://github.com/choderalab/perses/pull/887 >`_
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+ * PR `#898 <https://github.com/choderalab/perses/pull/898 >`_
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+
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+ New features
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+ ^^^^^^^^^^^^
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+
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+ - (PR `#896 <https://github.com/choderalab/perses/pull/896 >`_)
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+ Drop support for older OpenMM versions.
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+ We now only support versions >= 7.6.0.
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+
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+ - (PR `#924 <https://github.com/choderalab/perses/pull/924 >`_)
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+ Command line utility to automatically run and analyze benchmarks using the data set found in https://github.com/openforcefield/protein-ligand-benchmark/
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+
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0.9.2 - Bugfix release
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-----------------------
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+
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Bugfixes
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^^^^^^^^
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+
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- (PR `#835 <https://github.com/choderalab/perses/pull/835 >`_)
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Write out YAML file after all options are parsed and set. Saved as YAML original file name + date + time. Resolves
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`#817 <https://github.com/choderalab/perses/issues/817 >`_.
@@ -27,7 +79,8 @@ Bugfixes
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More info at `#613 (comment) <https://github.com/choderalab/perses/issues/613#issuecomment-899746348 >`_.
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New features
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- ^^^^^^^^
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+ ^^^^^^^^^^^^
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+
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- (PR `#708 <https://github.com/choderalab/perses/pull/708 >`_)
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Create visualization module for generating PyMOL movies.
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- (PR `#834 <https://github.com/choderalab/perses/pull/834 >`_)
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