Error when non-bonded 1-4 scaling factors differ significantly #1153
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #1153 +/- ##
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Coverage 93.38% 93.38%
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Files 70 70
Lines 6028 6036 +8
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+ Hits 5629 5637 +8
Misses 399 399 ☔ View full report in Codecov by Sentry. |
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| warnings.warn( | ||
| "Found electrostatics 1-4 scaling factors of 5/6 with slightly different rounding " | ||
| "(0.833333 and 0.8333333333). This likely stems from OpenFF using more digits in rounding 1/1.2. " | ||
| "The value of 0.8333333333 will be used, which may or may not introduce small errors. ", | ||
| InterchangeCombinationWarning, | ||
| ) |
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Here's where I'd like to link to upstream openforcefield/openff-forcefields#120
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lilyminium
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Jan 30, 2025
Co-authored-by: Lily Wang <31115101+lilyminium@users.noreply.github.com>
j-wags
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Thanks! |
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Description
Closes #380
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