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Melting: Edit bisection algorithm related files#638

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prabhath-c wants to merge 2 commits into
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Melting: Edit bisection algorithm related files#638
prabhath-c wants to merge 2 commits into
melting_structurefrom
melting_bisection

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@prabhath-c prabhath-c requested a review from jan-janssen as a code owner March 15, 2026 23:47
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coderabbitai Bot commented Mar 15, 2026

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codecov Bot commented Mar 16, 2026

Codecov Report

❌ Patch coverage is 33.33333% with 4 lines in your changes missing coverage. Please review.
✅ Project coverage is 84.86%. Comparing base (74899d3) to head (04f1415).

Files with missing lines Patch % Lines
src/atomistics/calculators/lammps/melting.py 33.33% 4 Missing ⚠️
Additional details and impacted files
@@                Coverage Diff                 @@
##           melting_structure     #638   +/-   ##
==================================================
  Coverage              84.86%   84.86%           
==================================================
  Files                     44       44           
  Lines                   2504     2504           
==================================================
  Hits                    2125     2125           
  Misses                   379      379           

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@jan-janssen jan-janssen marked this pull request as draft May 19, 2026 15:26
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@prabhath-c Can this be closed?

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@prabhath-c Can this be closed?

Since the basic code has been shifted to using Atoms objects and potential dataframes, I want to now clean up the code with more type hints and good docstrings, and also clearer naming of the functions themselves.

I shall make these edits soon on a new branch and then we can close and delete this branch and PR. Would that be okay?

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3 participants