Merge pull request #1093 from choderalab/release-0.23.5

Release 0.23.5
choderalab · Sep 24, 2018 · 8ba0c2c · 8ba0c2c
2 parents 6e2aeec + 48ccb4a
commit 8ba0c2c
Show file tree

Hide file tree

Showing 3 changed files with 7 additions and 6 deletions.
diff --git a/Yank/tests/test_sampling.py b/Yank/tests/test_sampling.py
@@ -182,7 +182,7 @@ def test_replica_exchange_harmonic_oscillator(verbose=False, verbose_simulation=
     move = mmtools.mcmc.LangevinDynamicsMove(timestep=2.0*unit.femtoseconds,
                                              collision_rate=20.0/unit.picosecond,
                                              n_steps=500, reassign_velocities=True)
-    simulation = ReplicaExchangeSampler(mcmc_moves=move, number_of_iterations=200)
+    simulation = ReplicaExchangeSampler(mcmc_moves=move, number_of_iterations=400)
 
     # Define file for temporary storage.
     with mmtools.utils.temporary_directory() as tmp_dir:

diff --git a/docs/whatsnew.rst b/docs/whatsnew.rst
@@ -6,12 +6,13 @@ This section features and improvements of note in each release.
 
 The full release history can be viewed `at the GitHub yank releases page <https://github.com/choderalab/yank/releases>`_.
 
-Development
------------
+0.23.5 Bugfix release
+---------------------
 
 - Fix bug where the stack trace of an exception raised by an MPI process would be logged incorrectly (`#1084 <https://github.com/choderalab/yank/pull/1084>`_).
 - Improved robustness of NetCDF dataset opening and closing (`#1084 <https://github.com/choderalab/yank/pull/1084>`_).
-
+- The algorithm identifying ions now detects also ions called "NA" and "CL" (`#1086 <https://github.com/choderalab/yank/pull/1086>`_).
+- Fix bug that caused the standard state correction of the Boresch restraint to be computed incorrectly (`#1092 <https://github.com/choderalab/yank/pull/1092>`_)
 
 0.23.4 Bugfix release
 ---------------------

diff --git a/setup.py b/setup.py
@@ -12,8 +12,8 @@
 
 ########################
 VERSION = "0.23.5"  # Primary base version of the build
-DEVBUILD = 0  # Dev build status, Either None or Integer
-ISRELEASED = False  # Are we releasing this as a full cut?
+DEVBUILD = None  # Dev build status, Either None or Integer
+ISRELEASED = True  # Are we releasing this as a full cut?
 __version__ = VERSION
 ########################
 CLASSIFIERS = """\