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@wehs7661 wehs7661 released this 05 Aug 06:27
· 82 commits to master since this release
1.0.0
5357b8c
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Learn about vigilant mode.

Most of the important changes made since version 0.9.0 lie in implementing unit tests and improving the documentation for the package. Below are some more details of the changes. The full changelog can be found here.

  • Deployed the package to PyPI: https://pypi.org/project/ensemble-md/1.0.0/
  • Added unit tests for all functionalities, including those that require MPI. This enhanced the code coverage of the entire package from ~50% to >95%.
  • Added Tutorial 1: Standard REXEE simulations to the documentation.
  • Added the function calc_t_relax to analyze_matrix.py.
  • Added synthesize_data.py to ensemble_md.analysis, which includes functions synthesize_traj and synthesize_transmtx.
  • Modified the function calc_spectral_gap to allow uncertainty estimation.
  • Removed count_transitions from clustering.py.
  • Removed the class FiltUtils from gmx_parser.py.
  • Refactored the class MDP in utils.py.
  • Renamed the function autoconvert as _conver_to_numeric in utils.py and refactored the function.
  • Added simulation inputs for the test systems presented in the JCTC paper.
  • Tweaked .circleci/config.yaml. For context, please visit Issue #55.
  • Refined the docstrings for all functionalities in the package.
  • Updated the documentation for the package/
  • Updated the README file.
  • Minor bug fixes.
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