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Forced swapping methods #71

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Forced swapping methods #71

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ajfriedman22
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@ajfriedman22 ajfriedman22 commented Jan 14, 2025

Description

Add new swapping protocols which would allow for increased success rate for conformational swaps.

Type of Change

  • Bug fix
  • New feature

Todos

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

  • Add forced swapping methods
  • Test that forced swapping methods do not introduce additional error

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.

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codecov bot commented Mar 6, 2025

Codecov Report

Attention: Patch coverage is 42.29075% with 131 lines in your changes missing coverage. Please review.

Project coverage is 91.30%. Comparing base (5b7c6cd) to head (86f3413).

Files with missing lines Patch % Lines
ensemble_md/analysis/analyze_traj.py 16.50% 86 Missing ⚠️
ensemble_md/replica_exchange_EE.py 75.58% 21 Missing ⚠️
ensemble_md/utils/gmx_parser.py 5.88% 16 Missing ⚠️
ensemble_md/analysis/analyze_free_energy.py 60.00% 8 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master      #71      +/-   ##
==========================================
- Coverage   95.76%   91.30%   -4.46%     
==========================================
  Files          11       11              
  Lines        2549     2738     +189     
==========================================
+ Hits         2441     2500      +59     
- Misses        108      238     +130     

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