Published July 3, 2018
| Version 0.23.0
Software
Open
choderalab/yank: 0.23.0 Multi-Analysis
Authors/Creators
- 1. @choderalab
- 2. Memorial Sloan Kettering Cancer Center
- 3. California Institute of Technology
Description
Analysis can now be parallelized through MPI and targeting a YAML file which generated a YANK experiment.
Features- Added new
ExperimentAnalyzerclass as API call forauto_analyzelike functions. Supports serialized output to Pickle - Added new
MultiExperimentAnalyzerclass to analyze all experiments found in a YAML input file with theExperimentAnalyzer. Supported by MPI for parallel action - Unified all
auto_analyzelike objects to go through theExperimentAnalyzer, such as the API and Jupyter Notebook calls - Existing API calls should remain unchanged and serve as pass-throughs to the new classes
- Major changes to the CLI behavior of
yank analyzeandyank analyze reportto support the new features. These should not affect existing code, only support new features.
- Fixed bug in
yank selftestwith the OpenEye tests. Also silenced the OpenEye internal tests due to time. Dependency checks are still active
- Update API docs
Files
choderalab/yank-0.23.0.zip
Files
(8.6 MB)
| Name | Size | Download all |
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md5:6e1362ab18ff00ad603395b27cb62508
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Additional details
Related works
- Is supplement to
- https://github.com/choderalab/yank/tree/0.23.0 (URL)