Fix sidemax test in test_packing.py by using a more reasonable length
#1256
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #1256 +/- ##
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Coverage 85.96% 85.96%
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Files 53 53
Lines 4860 4860
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Hits 4178 4178
Misses 682 682 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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After looking at this some more, I don't think the issues arise from too large of box sizes or sidemax values, packmol is consuming large amounts of memory even when using packmol's own default value for I think we can still merge this, the test is still testing that |
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PR Summary:
Packmol had a bug fix recently and a new release on conda-forge about a week ago. I think this was changing the behavior of the initial guess (using sidemax). The
test_sidemaxtests are failing as a result. From what I can tell, the issue stems from using too large of a box size combined with large sidemax values (2000 nanometers), which is causing the packing calls in the test to use a ton of memory. It was up to 28GB when running the same test in a notebookPR Checklist