Release 0.21.5 - bugfix release candidate #617
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| @@ -15,6 +15,13 @@ Bugfixes | |||
| - Bug in equilibration detection #1: The user was allowed to specify ``statistical_inefficiency`` without specifying ``n_equilibration_iterations``, which doesn't make sense, as ``n_equilibration_iterations`` and ``n_effective_max`` cannot be computed from ``statistical_inefficiency`` alone. Fixed by preventing user from specifying ``statistical_inefficiency`` without ``n_equilibration_iterations``. Issue `#609 <https://github.com/choderalab/openmmtools/issues/609>`_ (PR `#610 <https://github.com/choderalab/openmmtools/pull/610>`_). | |||
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We just discussed this, but just to set out the reminder: We want to start each of these with a clear description of the impact of the bug so users can tell if this would have impacted their work and may improve their simulations if they re-run them.
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@jchodera : Do you have suggestions on how to make this one clearer? I thought I had already made this one clear but maybe its still not clear enough
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I think that one is clear. It was probably the others that were unclear. I just committed the changes to these ones.
…ask for a changelog message.
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@ijpulidos while we are working on this, any new deps or deps we can drop? |
docs/releasehistory.rst
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| @@ -6,15 +6,22 @@ Release History | |||
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| Changed behaviors | |||
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| - ``LangevinDynamicsMove`` now uses ``openmm.LangevinMiddleIntegrator`` (a BAOAB integrator) instead of `openmm.LangevinIntegrator`` (an OBABO integrator). | |||
| - ``LangevinDynamicsMove`` now uses ``openmm.LangevinMiddleIntegrator`` (a BAOAB integrator) instead of ``openmm.LangevinIntegrator`` (an OBABO integrator). | |||
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@ijpulidos : I think we also wanted to fix the formatting of this one, because its appearing as bolded and italicized
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I think I fixed this in the commit below
@ijpulidos mentioned to me after the dev sync that there are no changes in dependencies with this release |
Description
Release candidate PR for Bugfix release 0.21.5
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