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Fix issue #472 - #473

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lohedges merged 1 commit into
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fix_472
Sep 4, 2026
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Fix issue #472#473
lohedges merged 1 commit into
develfrom
fix_472

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@lohedges lohedges commented Sep 4, 2026

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This PR closes #472 by clearing the context energy cache after every dynamics block. This didn't affect SOMD2 since we run blocks at cycles of the energy_frequency and don't call current_potential_energy() directly anway. The PR also removes some (now) redundant code.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added the bug Something isn't working label Sep 4, 2026
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lohedges merged commit 8c43d7d into devel Sep 4, 2026
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lohedges deleted the fix_472 branch September 4, 2026 13:01
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[BUG] current_potential_energy() is stale after run() unless energy_frequency is set

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