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Cross-code Validation

The validation/ harness compares Nucleide against the reference codes PyNE 0.7.5 and OpenMC 0.16.0 on shared inputs, plus coarse timing comparisons. It produces the measured tables quoted by the JOSS paper.

Comparisons cover:

  • Depletion — CRAM-48 solve on fixtures/depletion/chain_ni.xml and a 3-nuclide analytic Bateman check, vs OpenMC 0.16.0.
  • Depletion (CASL chain) — full 228-nuclide CASL/VERA simplified chain (fission yields, decay branching) on a fresh-UO2 inventory, vs OpenMC 0.16.0. The chain file is downloaded once to the git-ignored validation/.cache/ (see validation/README.md for provenance).
  • Enrichment cascades — default uranium and von-Halle tungsten feeds, vs PyNE 0.7.5 multicomponent (numeric and symbolic solvers).
  • MAGIC weight windows — total-mode and per-group MAGIC on a synthetic MCNP meshtal, vs PyNE’s documented formula.
  • Nuclear data — atomic masses, natural abundances, half-lives, and name-dialect conversions, vs PyNE and OpenMC.
  • Parsers — Serpent res/dep/det readers vs serpentTools, and MCNP xsdir/surface-source/PTRAC readers vs PyNE, on the committed fixtures (PyMOAB-dependent oracles skip with an explicit note).
  • Timings — mean wall-time over 20 repeats for the depletion, enrichment, and MAGIC solves, plus native Rust Criterion figures.

validation/make_figures.py also renders the paper figures (validation/figures/timings.png and depletion_agreement.png) from the machine-readable results; the figures are committed but generated — never hand-edit them.

The canonical environment is the container built from validation/Containerfile (Python 3.12, PyNE 0.7.5 from conda-forge, OpenMC 0.16.0 built from the upstream release tag, and the Nucleide abi3 release wheel built by the PyO3 maturin container).

Reproduce the results

One command from the repository root:

./validation/run_container.sh

This builds the image once, rebuilds the Nucleide wheel, runs every comparison, and regenerates validation/results.md from the machine-readable JSON reports in validation/results/.

Full measured tables

See the committed results for the complete correctness and timing tables:

https://github.com/nukehub-dev/nucleide/blob/main/validation/results.md

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