Published December 2, 2019
| Version 3.0.5
Software
Open
choderalab/pymbar: Critical bugfix release
Creators
- 1. Memorial Sloan Kettering Cancer Center
- 2. @MolSSI at Virginia Tech
- 3. New York University
- 4. @choderalab
- 5. D.E. Shaw Research
- 6. NextMove Software
Description
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!
Files
choderalab/pymbar-3.0.5.zip
Files
(17.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:d1f23b2fe5843c47232cc5b6c843b51c
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17.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/pymbar/tree/3.0.5 (URL)