Merge pull request #833 from choderalab/cut0191

Cut 0.19.1 to get fixes from OpenMMTools 0.13.4

devtools/conda-recipe/meta.yaml

@@ -20,7 +20,7 @@ requirements:
     - netcdf4
     - openmm >=7.1
     - mdtraj >=1.7.2
-    - openmmtools >=0.13.3
+    - openmmtools >=0.13.4
     - pymbar
     - ambermini >=16.16.0
     - docopt
@@ -41,7 +41,7 @@ requirements:
     - netcdf4
     - openmm >=7.1
     - mdtraj >=1.7.2
-    - openmmtools >=0.13.3
+    - openmmtools >=0.13.4
     - pymbar
     - ambermini >=16.16.0
     - docopt

docs/whatsnew.rst

@@ -6,6 +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>`_.
 
+0.19.1 Trailblaze fix and restart stability from OpenMMTools
+------------------------------------------------------------
+- OpenMMTools 0.13.4 now required to fix issues listed below
+- Restrained atoms to absolute coordinates caused issue in Trailblaze
+  with a Barostat
+- Last restart attempt uses a slower, but more robust restart method
+
 0.19.0 Regions, Cerberus, and Errors
 ------------------------------------
 - Added custom region selection to Topography

setup.py

@@ -16,8 +16,8 @@
 
 ########################
 VERSION = "0.19.1"  # Primary base version of the build
-DEVBUILD = "0"  # Dev build status, Either None or Integer as string
-ISRELEASED = False  # Are we releasing this as a full cut?
+DEVBUILD = None  # Dev build status, Either None or Integer as string
+ISRELEASED = True  # Are we releasing this as a full cut?
 __version__ = VERSION
 ########################
 CLASSIFIERS = """\
@@ -146,7 +146,7 @@ def find_package_data(data_root, package_root):
         'cython',
         'openmm>=7.1',
         'pymbar',
-        'openmmtools>=0.13.3',
+        'openmmtools>=0.13.4',
         'docopt>=0.6.1',
         'netcdf4',
         'cerberus',