Software Open Access
Kyle Beauchamp; John Chodera; Levi Naden; Michael Shirts; Stefano Martiniani; Chaya Stern; Robert T. McGibbon; Richard Gowers; David Dotson
In adding support for python 3.8 and scipy 1.0, pymbar 3.0.4 accidentally changed the API for key components to a new experimental API in which
dict objects were returned for convenience.
This release restores the previous API behavior in pymbar 3.0.0-3.0.3, but allows the new API to be accessed via the optional keyword argument
return_dict=True (via PR https://github.com/choderalab/pymbar/pull/319). Without this keyword, the old API is used.
We will consider making the
dict API the default in pymbar 4, but we will plan to add warnings of the API change well in advance of this change.
Apologies to all our users who were affected by this issue!