diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml index 9023c603..c29c7f9f 100644 --- a/devtools/conda-recipe/meta.yaml +++ b/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 diff --git a/docs/whatsnew.rst b/docs/whatsnew.rst index fccd959d..7ac9706c 100644 --- a/docs/whatsnew.rst +++ b/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 `_. +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 diff --git a/setup.py b/setup.py index 49b55e12..bf1191a4 100644 --- a/setup.py +++ b/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',