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Peritheos 0.15.0

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@github-actions github-actions released this 18 Oct 20:40
· 30 commits to main since this release
eccb483

Added

  • Make native EOSMAT v4 the human-readable library format: one model name,
    adjacent coefficient values/errors/fixed flags, explicit units, consistent
    thermal blocks and EOS-first ordering. Preserve v2/v3 readers, lossless
    conversion and explicit v3 compatibility exports in Python and Rust.
  • Add standalone authoring with create_eosmat() and python -m peritheos create,
    installed validation/formatting commands, a small complete template and
    optional file-local shared metadata. New user files remain unaudited and do
    not require database registration.
  • Migrate all 232 bundled material documents to native v4. Add material summaries,
    a scientific-label glossary, scoped reconstruction assessments, published/refit
    coefficient comparisons and direct links to readable reconstruction reports.
    Available coefficient plots are comparisons, not independent residual tests.
  • Add direct pressure-scale EOS views with route-specific pressure evaluation,
    volume inversion, thermal limits and provenance. Group 51 published alternatives
    under 27 source/model entries across 19 materials. Preserve every source record
    and expose reference variants through explicit listing/search options.
  • Include the staged Brown (1999) NaCl historical-data reconstruction and independent
    2026 refit, with source transcriptions, uncertainty/normalization qualifications,
    diagnostic variants, figures and reproducible scripts. It is not a correction
    endorsed by the original author or a replacement pressure standard.
  • Include the staged ferrous-ringwoodite investigation, source observations,
    separate static and thermal records, Brown-calibration hypotheses, diagnostics
    and figures. The unreproduced thermal model remains outside the bundled catalog.
  • Extend Sakai (2025) Au, Fei (2007), Yokoo (2009), Dorfman (2012) and palladium
    source investigations with their recovered inputs, conditional reproductions,
    unresolved limitations and documented follow-ups.

Changed

  • Retain only the three individually source-checked Brucite 300/473/673 K
    isotherms in executable catalog selection. Preserve the unresolved 873 K,
    continuous thermal models and all diagnostic refits in the audit archive.
    Published thermal-EOS parity has not been established.
  • Keep recommendation/default holds explicit for unreproduced Fu CaSiO3, Baty
    and Frost experimental Pd, Sakai Fe-Ni, Shen–Smith MgO/NaCl-B2 and wadsleyite
    mappings. Preserve published coefficients and observations; missing experimental
    Pd defaults do not fall back to a separate 0 K DFT calculation.
  • Make B1/B2 explicit in NaCl names and EOS labels, with phase and space-group
    metadata. Separate source verification, numerical parameter parity,
    author-workflow reproduction and recommendation for quantitative use.

Fixed

  • Correct scientific audit sample columns, phase/medium selections, thermodynamic
    paths, ruby re-reductions and coupled spin-fit mappings while retaining source
    data. Compare Frost Pd published/refit pressure residuals at the same measured
    volumes and keep adjusted-volume residuals separately labelled.
  • Preserve upstream 0.14.1 observation validation and export fixes, archive-local
    test fixtures, UTF-8 portability and calculated-fit replay tolerances.
  • Preserve the original Brown source CSV bytes in Git archives so their recorded
    checksums remain verifiable after a fresh checkout.

Compatibility and scientific limits

  • Require NumPy >=1.22.0 to avoid native OpenBLAS crashes with the old macOS
    ARM64 NumPy 1.21 wheels. Preserve SciPy >=1.9.3 and all scientific calculations.
    Exercise minimum dependencies on macOS as well as Linux, and include figure
    rendering dependencies in the development/test environment.
  • Native v4 is an explicit format version; downstream v3 consumers can request
    compatibility exports. Standalone files need no database audit metadata.
  • Research candidates retain their staged/diagnostic status. Passing software
    checks does not establish an original-author fit reproduction or physical
    validation. Published values are not replaced by independent refits.