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harryswift01
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May 1, 2026
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Approved. This looks like a clean fix for the boolean logic issue: using or was incorrectly zeroing both transnational and rotational vibrational entropy whenever either the force or torque matrix was zero. Switching to and makes sense, since entropy should only be skipped when both relevant inputs are zero. Thanks for also updating the test to cover the corrected behavior.
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Summary
This pull requests fixes a small error in calculating vibrational entropy. It was giving 0 for both translational and rotational vibrational entropy if either force or torque matrices were 0 so in a few cases was missing translational entropy when the torques were zero and the forces were not zero.
Changes
Fix missing entropy
Tests
Impact