diff --git a/.travis.yml b/.travis.yml index e4360a43b..c4aa69379 100644 --- a/.travis.yml +++ b/.travis.yml @@ -36,10 +36,8 @@ script: env: matrix: - - python=3.5 CONDA_PY=35 - # TODO: reactivate the devomnia when we switch back to official OpenMM release instead of dev. - - python=3.5 CONDA_PY=35 DEVOMNIA=true - python=3.6 CONDA_PY=36 + - python=3.7 CONDA_PY=37 global: - ORGNAME="omnia" # the name of the organization - PACKAGENAME="openmmtools" # the name of your package diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst index fb6a59e08..be794188a 100644 --- a/docs/releasehistory.rst +++ b/docs/releasehistory.rst @@ -6,12 +6,9 @@ Release History New features ------------ -- Add ``GlobalParameterFunction`` that allows to enslave a ``GlobalParameter`` to an arbitrary function of controlling -variables (`#380 `_). -- Allow to ignore velocities when building the dict representation of a ``SamplerState``. This can be useful for example -to save bandwidth when sending a ``SamplerState`` over the network and velocities are not required (`#386 `_). -- Add ``DoubleWellDimer_WCAFluid`` and ``DoubleWellChain_WCAFluid`` test - systems (`#389 `_). +- Add ``GlobalParameterFunction`` that allows to enslave a ``GlobalParameter`` to an arbitrary function of controlling variables (`#380 `_). +- Allow to ignore velocities when building the dict representation of a ``SamplerState``. This can be useful for example to save bandwidth when sending a ``SamplerState`` over the network and velocities are not required (`#386 `_). +- Add ``DoubleWellDimer_WCAFluid`` and ``DoubleWellChain_WCAFluid`` test systems (`#389 `_). Enhancements ------------ @@ -24,19 +21,14 @@ considerable speed improvement over the previous implementation (`#380 `_) -- Fixed a bug affecting ``reduced_potential_at_states`` when computing the reduced potential of systems in different -``AlchemicalState``s when the same alchemical parameter appeared in force objects split in different force groups. (`#385 `_) +- Fixed a bug involving the ``NoseHooverChainVelocityVerletIntegrator`` with ``System`` with constraints. The constraints were not taken into account when calculating the number of degrees of freedom resulting in the temperature not converging to the target value. (`#384 `_) +- Fixed a bug affecting ``reduced_potential_at_states`` when computing the reduced potential of systems in different ``AlchemicalState``s when the same alchemical parameter appeared in force objects split in different force groups. (`#385 `_) Deprecated and API breaks ------------------------- -- Python 2 is not supported anymore. -- The ``update_alchemical_charges`` attribute of ``AlchemicalState`, which was deprecated in 0.16.0, has now been removed -since it doesn't make sense with the new parameter offset implementation. -- The methods ``AlchemicalState.get_alchemical_variable`` and ``AlchemicalState.set_alchemical_variable`` have been -deprecated. Use ``AlchemicalState.get_alchemical_function`` and ``AlchemicalState.set_alchemical_function`` instead. +- Python 2 and 3.5 is not supported anymore. +- The ``update_alchemical_charges`` attribute of ``AlchemicalState`, which was deprecated in 0.16.0, has now been removed since it doesn't make sense with the new parameter offset implementation. +- The methods ``AlchemicalState.get_alchemical_variable`` and ``AlchemicalState.set_alchemical_variable`` have been deprecated. Use ``AlchemicalState.get_alchemical_function`` and ``AlchemicalState.set_alchemical_function`` instead. 0.16.0 - Py2 deprecated, GlobalParameterState class, SamplerState reads CVs diff --git a/setup.py b/setup.py index 3c5dd0119..584241198 100644 --- a/setup.py +++ b/setup.py @@ -11,7 +11,7 @@ ######################## VERSION = "0.17.0" -ISRELEASED = False +ISRELEASED = True __version__ = VERSION ######################## CLASSIFIERS = """\