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Published July 3, 2018 | Version 0.23.0
Software Open

choderalab/yank: 0.23.0 Multi-Analysis

  • 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 ExperimentAnalyzer class as API call for auto_analyze like functions. Supports serialized output to Pickle
  • Added new MultiExperimentAnalyzer class to analyze all experiments found in a YAML input file with the ExperimentAnalyzer. Supported by MPI for parallel action
  • Unified all auto_analyze like objects to go through the ExperimentAnalyzer, 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 analyze and yank analyze report to support the new features. These should not affect existing code, only support new features.
Bug fixes
  • Fixed bug in yank selftest with the OpenEye tests. Also silenced the OpenEye internal tests due to time. Dependency checks are still active
Improvements
  • Update API docs

Files

choderalab/yank-0.23.0.zip

Files (8.6 MB)

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