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Account for v-sites in energy.predict - #193
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #193 +/- ##
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+ Coverage 82.04% 82.06% +0.01%
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Files 59 59
Lines 5308 5313 +5
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+ Hits 4355 4360 +5
Misses 953 953 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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mattwthompson
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Oct 20, 2026
mattwthompson
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LGTM, happy this was not only possible but appeared to be doable with a reasonable amount of work
I don't think I have changed tyff.targets.energy in the past week or two but please merge upstream changes back in before merging
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Thanks Matt, merging as the CI is green having merged in the upstream changes. |
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This addresses #192 by adding virtual site coordinates in energy.predict.
AI Use Declaration
I worked with Claude Opus 5.5 to draft this fix, and went through a few iterations of updating with Claude and manual tweaking. I've inspected all changes and take responsibility for correctness.