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Fix issue #283#284

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lohedges merged 1 commit intodevelfrom
fix_283
Feb 4, 2025
Merged

Fix issue #283#284
lohedges merged 1 commit intodevelfrom
fix_283

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@lohedges lohedges commented Feb 4, 2025

This PR closes #283 by adding handling for zero and NoneType save frequencies in dynamics.run(). This was broken following the updates to only save frames and energies at multiples of the respective frequencies, rather than always on exit.

  • 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 merged commit 9de605e into devel Feb 4, 2025
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@lohedges lohedges deleted the fix_283 branch February 4, 2025 15:36
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[BUG] SIre dynamics hanging when energy/frame/save frequencies are None or zero

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