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Plutonium Dioxide benchmark#396

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williamdavie wants to merge 6 commits intoddmms:mainfrom
williamdavie:plutonium-dioxide
Open

Plutonium Dioxide benchmark#396
williamdavie wants to merge 6 commits intoddmms:mainfrom
williamdavie:plutonium-dioxide

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Summary

Evaluation of energy, forces and stress on Plutonium (IV) Dioxide

Linked issue

Resolves #347

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

Models tested:

image

New decorators/callbacks

@ElliottKasoar ElliottKasoar added the new benchmark Proposals and suggestions for new benchmarks label Mar 2, 2026
@williamdavie williamdavie marked this pull request as ready for review March 13, 2026 12:18
Data availability
-----------------

Reference data: availabile in repo, for specific calculation details contact willdavie2002@gmail.com.
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probably mention it will be released with a publication in the future

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new benchmark Proposals and suggestions for new benchmarks

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Plutonium dioxide benchmarks

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