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Fix PBC checks, make pbc and box length info accessible to RandomWalkState#1341

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chrisjonesBSU merged 2 commits into
mosdef-hub:developfrom
chrisjonesBSU:fix-pbc-check
Jun 30, 2026
Merged

Fix PBC checks, make pbc and box length info accessible to RandomWalkState#1341
chrisjonesBSU merged 2 commits into
mosdef-hub:developfrom
chrisjonesBSU:fix-pbc-check

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@chrisjonesBSU

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PR Summary:

This fixes an issue with checking for overlaps along PBCs, adds a test that should have caught it. This also makes pbc information and box lengths accessible to RandomWalkState

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

@chrisjonesBSU chrisjonesBSU added the 2.0 Additions for mBuild 2.0 label Jun 30, 2026
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codecov Bot commented Jun 30, 2026

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Codecov Report

❌ Patch coverage is 83.33333% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 82.27%. Comparing base (a1cac35) to head (0abeac0).

Files with missing lines Patch % Lines
mbuild/path/path_utils.py 33.33% 2 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #1341      +/-   ##
===========================================
+ Coverage    82.24%   82.27%   +0.02%     
===========================================
  Files           63       63              
  Lines         6950     6956       +6     
===========================================
+ Hits          5716     5723       +7     
+ Misses        1234     1233       -1     

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@chrisjonesBSU chrisjonesBSU merged commit 5b2aa60 into mosdef-hub:develop Jun 30, 2026
13 of 14 checks passed
@chrisjonesBSU chrisjonesBSU deleted the fix-pbc-check branch June 30, 2026 10:25
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