Replace in-place operation with out-of-place one to allow energy backward pass.#150
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lilyminium merged 3 commits intoopenforcefield:mainfrom Mar 6, 2026
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #150 +/- ##
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Coverage ? 98.16%
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Files ? 25
Lines ? 2348
Branches ? 0
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Hits ? 2305
Misses ? 43
Partials ? 0
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lilyminium
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Mar 6, 2026
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LGTM -- thanks @JMorado! CI is failing because forks can't access secrets. I've invited you to as a collaborator, which I think will let you make branches on this repo itself in the future?
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Description
This PR fixes #148 by replacing an in-place operation by an out-of-place one and adds a test to ensure backward pass works when optimising attributes and parameters.
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