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Develop queuing algorithms and some relevant functionalities for asynchronous REXEE #64

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Description

In this PR, we aim to add some features that can be used by asynchronous REXEE. Note that this currently only for experimental purposes.

Type of Change

  • Bug fix
  • New feature
  • Documentation update
  • Unit test and CI update
  • Other

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Implement a preliminary queuing algorithm.

Checklist

Starting from PR #62, external PRs must keep the following checklist in the PR.

  • I have read the contributing guidelines.
  • My code follows the project’s coding style and is free from linting errors examined by flake8.
  • My code comes with docstrings that follow the NumPy docstrings standard.
  • I have updated the documentation in the docs directory if my changes affect the project's functionality or usage.
  • I have added new tests for new features or changes to existing features. The code coverage is at least 90%.
  • My code passes all unit tests and CI tests on CircleCI.

@wehs7661 wehs7661 closed this Sep 16, 2024
@wehs7661 wehs7661 deleted the async_features branch September 16, 2024 08:55
@wehs7661 wehs7661 self-assigned this Sep 16, 2024
@wehs7661 wehs7661 added the enhancement New feature or request label Sep 16, 2024
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codecov bot commented Sep 16, 2024

Codecov Report

Attention: Patch coverage is 7.85619% with 692 lines in your changes missing coverage. Please review.

Project coverage is 70.75%. Comparing base (9958558) to head (7c73b27).

Files with missing lines Patch % Lines
ensemble_md/utils/coordinate_swap.py 6.24% 616 Missing ⚠️
ensemble_md/replica_exchange_EE.py 19.14% 76 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           master      #64       +/-   ##
===========================================
- Coverage   95.51%   70.75%   -24.77%     
===========================================
  Files          10       11        +1     
  Lines        1919     2660      +741     
===========================================
+ Hits         1833     1882       +49     
- Misses         86      778      +692     

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2 participants