Skip to content

0.23.0 Multi-Analysis

Choose a tag to compare

View all tags
@Lnaden Lnaden released this 03 Jul 16:13
0.23.0
5f1e828
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode.

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
Assets 2
Loading