Published July 12, 2018
| Version 0.23.1
Software
Open
choderalab/yank: 0.23.1 - Multi-Experiment and Online Bug
Authors/Creators
- 1. @choderalab
- 2. Memorial Sloan Kettering Cancer Center
- 3. California Institute of Technology
Description
- Fixed bug in MultiExperimentAnalyzer where a path ending in the folder separator (e.g. /) caused all files to write to the same place.
- Fixed bug where increasing number of iterations did not continue experiment if online analysis was turned on and previously hit the max number of iterations
- Fixed bug where online analysis and harmonic unbiasing caused MBAR to not form due to misformed initial_f_k
- MultiExperimentAnalyzer now gracefully traps an error caught by one experiment without crashing others Fixed bug in MultiStateReporter when there were unsampled thermodynamic states as end-states but they referenced sampled thermodynamic states for their standard system
Files
choderalab/yank-0.23.1.zip
Files
(8.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7e78b13e67ad59803ba53442934f16a0
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8.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/choderalab/yank/tree/0.23.1 (URL)