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Peritheos 0.10.0

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@github-actions github-actions released this 21 Sep 08:59
· 183 commits to main since this release

This release expands the scientific catalog to 612 executable EOS records
across 223 materials, adding 39 records and 14 materials since 0.9.0. The
complete document library contains 614 source records in 225 material cards.
New source observations, independent refits, and pressure-scale comparisons
make the evidence and limitations of the published parameterizations explicit.
Source validation does not imply complete independent refit parity.

Added

  • Campbell et al. (2009) Fe–FeO and Ni–NiO source audit, with all 101 Ni–NiO
    observations, official buffer checkpoints and conditional refit diagnostics.
    The published fcc-Fe and FeO parameters are retained as deferred source
    records, excluded from the executable catalog because substantial combined
    refit discrepancies remain unresolved. The Ni and NiO records remain
    executable. No diagnostic refit is promoted to an executable EOS.
    Reconstructs 65 Seagle hcp and 14 conditional fcc pressures, checked against
    54 published pressure benchmarks, with two rows lacking iron volumes.
    Adds pressure/volume protocol comparisons, source and temperature influence
    checks, q profiles and five thermal-correction sensitivities. Removes the
    executable Campbell fcc-Fe calibration link from the Fischer FeO record.
    The catalog exposes 612 EOS records across 223 executable materials; the
    document library retains 614 source records in 225 material documents.
    Catalog loading excludes deferred records while retaining accepted records
    from the same material.

  • Eight Sakai et al. (2011) experimental NaCl-B2 BM3/Vinet records on four
    distinct Pt scales, with all 27 new and 29 upstream Sata observations,
    marker readings, uncertainty provenance, staged refits and source benchmarks.
    Exact 300 K Matsui (2009) and Fei (2007) Pt reference-isotherm records enable
    public-API recalibration. A reproducible comparison quantifies conversion
    differences from the published NaCl fits and separates calibrant extrapolation.

  • Litasov et al. (2013) natural Fe0.95Mn0.05CO3 siderite 300 K BM3,
    diffraction structure, all 111 paired sample/Au observations, and independent
    RT, joint thermal, staged, and axial diagnostics. An opt-in joint thermal
    refit includes the complete fitted coefficients and covariance; both conflicting
    published thermal versions remain non-executable source evidence.

  • Seven Fischer et al. (2014) published experimental Fe–Si EOS records and two
    independently validated Peritheos B2 refits on five materials,
    with all 391 supplementary P–V–T rows, 185 earlier Fe–16Si observations,
    independent BM3/Vinet/MGD checks and explicit crystal occupancies. Both B2
    FeSi published thermal fits remain withheld because their reconstruction
    misses the data; the factor-of-two diagnosis remains a hypothesis. The B2
    refits preserve full covariance, sensitivity results and measured-range limits.

  • Nisr et al. (2017) experimental hydrous stishovite and hydrous CaCl2-type
    silica as separate composition/phase cards, plus the source-owned dry
    reference fit. Includes the corrected article audit, all 43 official
    supplement rows, corrected ambient observations, documented diffraction
    peak-position fallbacks, and independent refits within published errors.

  • Chidester et al. (2018) experimental thermal EOSs for thorianite and
    cotunnite-type ThO2, with all 100 official observation rows, source exclusions,
    diffraction structures, independent reproduction and weighting diagnostics.

  • Lv et al. (2016) synthetic qandilite Mg2.00(1)Ti1.00(1)O4, with separate
    published BM2 and BM3 records, all 18 primary P–V rows and uncertainties,
    independently sourced diffraction structure, and reproducible refit checks.

  • Litasov et al. (2007) nominally pure-Mg LT superhydrous phase B: seven
    experimental EOS alternatives, all 69 P–V–T rows with Au observations, 30
    diffraction peaks, corrected independent Pnn2 structure, and reproducible
    refits. Equation-printing issues and incomplete alternatives are documented.

  • Incomplete-dataset and author-request tracker, linked to the investigation
    ledger, with a reviewed request for the original Crichton vanadium data.

  • Crichton et al. (2016) experimental bcc vanadium thermal BM3, separately
    sourced diffraction structure, digitized observations and independent curve
    reproduction. The original 62-row refit is unavailable; a nominal-temperature
    proxy is documented, and two incomplete fixed-K′ alternatives are withheld.

  • Zha et al. (2004) rhenium Equation (6) thermal EOS, all eight paired Au/Re
    observations, derived isotherm tables, and an independent staged refit. The
    continuous Table III branch is distinguished from the authors' preferred
    fixed-volume isotherms.

  • Primary-source investigation of Xian et al. (2022), with literal thermal
    polynomial diagnostics. Its Re/Au models remain outside the executable
    catalog because source-specific inputs and printed-equation issues remain
    unresolved.

Fixed

  • CI and release wheel smoke checks now verify source-only and executable
    records separately, preserving deferred records in the packaged documents
    without attempting to execute them.
  • Bounded platform-dependent numerical drift in the Redfern, Ricolleau,
    Crichton, and Litasov audit checks, with tight fitted-pressure and objective
    checks retained. Siderite equation mapping is checked at identical stored
    coefficients separately from the independent refit's numerical tolerance.
  • Stable source ordering for tied pressures in the Fischer FeSi holdout
    diagnostics, preserving the original row selections across NumPy versions.
  • Preserved crystallographic archive bytes during Windows checkouts and read
    the investigation ledger as UTF-8 in its regression test.

Compatibility

  • Public Python and Rust model APIs and .eosmat format 3 are unchanged.
  • Executable catalog loading now excludes deferred records while retaining
    validated records from the same material. Deferred Campbell fcc-Fe and FeO
    parameters remain available through the document API; they are not exposed
    as executable catalog entries. Published coefficients and independent
    Peritheos refits retain distinct identifiers and provenance.