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Fix force loss when v-sites are present #127

Merged
merged 1 commit into from
Dec 13, 2024
Merged

Fix force loss when v-sites are present #127

merged 1 commit into from
Dec 13, 2024

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SimonBoothroyd
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Description

This PR fixes a 'tensor modified in-place' error when trying to backpropagate through a loss involving forces computed for v-sites.

Status

  • Ready to go

@SimonBoothroyd SimonBoothroyd enabled auto-merge (squash) December 13, 2024 02:19
@SimonBoothroyd SimonBoothroyd merged commit aca69b9 into main Dec 13, 2024
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@SimonBoothroyd SimonBoothroyd deleted the sb/fix-v-site-force-loss branch December 13, 2024 02:24
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codecov bot commented Dec 13, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.14%. Comparing base (97d6217) to head (7b318b5).
Report is 1 commits behind head on main.

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