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wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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Improve the documentation of `ensemble_md` #46

Closed wehs7661 closed 7 months ago

wehs7661 commented 7 months ago

This PR aims to address the todos listed in the section "Improving the documentation" in issue #41, which includes the following tasks: - [ ] Update the theory section of the documentation - [ ] Describe rules of thumb for REXEE parameters - [ ] Proofread the entire documentation

For a complete list of modules for docstrings proofreading, please visit issue #43.

codecov[bot] commented 7 months ago

Codecov Report

Attention: Patch coverage is 93.02326% with 3 lines in your changes are missing coverage. Please review.

Project coverage is 96.08%. Comparing base (27320da) to head (f6552e2). Report is 1 commits behind head on master.

Files Patch % Lines
ensemble_md/analysis/analyze_matrix.py 87.50% 1 Missing :warning:
ensemble_md/utils/gmx_parser.py 95.45% 1 Missing :warning:
ensemble_md/utils/utils.py 50.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #46 +/- ## ========================================== - Coverage 96.10% 96.08% -0.03% ========================================== Files 10 10 Lines 1950 1914 -36 ========================================== - Hits 1874 1839 -35 + Misses 76 75 -1 ```

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wehs7661 commented 7 months ago

I renamed the branch from improve_docs to refine_docstrings as I wanted to divide up the tasks. Here I am reopening the PR change the branch being merged to the master branch.

wehs7661 commented 7 months ago

Okay, it seems that changing the branch is not possible so I am going to open another new PR to include the work here. See Issue #48.