Peritheos 0.6.0

Added

• Added the generic DoubleDebyeHelmholtz full-free-energy EOS with a Vinet
  0 K cold curve, volume-dependent double-Debye modes and weights, zero-point
  motion, a volume-dependent $T^2$ correction, analytic pressure, normal
  pressure/volume/temperature inversion, fitting support, and documented
  Benedict et al. diamond parameters as an example rather than model defaults.
  The public Rust core implements the same Helmholtz, pressure, caloric, and
  inversion equations and loads the model through native .eosmat dispatch.
• Added the Benedict et al. (2014) diamond coefficients as an audited material
  record in both the curated catalog and bundled .eosmat library, with
  explicit per-atom/conventional-cell conversion and cold-curve caveats.
• Added DAC two-volume temperature inversion for absolute Helmholtz models by
  defining the confined thermal pressure relative to the 300 K isotherm; the
  material-record wrapper accepts conventional-cell volumes directly.
• Added native Rust loading for canonical Peritheos format-3 and legacy
  Dioptas format-2 .eosmat files, with executable runtime-dispatched EOS
  records, preserved JSON extensions, and automatic conventional-cell to
  molar-volume conversion for energy-based thermal models.
• Added eight executable notebook tutorials covering pressure calibration,
  material-library exploration, .eosmat round trips, room-temperature EOS
  and gold-scale comparisons, thermal state surfaces, DAC temperature
  sensitivity, and fit-to-prediction uncertainty propagation.

Fixed

• Corrected the scientific provenance of all eleven Sokolova pressure scales:
  their reference inputs and final coefficients originate in Sokolova et al.
  (2013), Tables 1 and 4, while the 2016 paper is the spreadsheet
  implementation/correction source. Each material record now carries structured
  source lineage and fitting-data caveats. The misleading _sokolova_2016
  record identifiers and public constants were removed in favor of
  _sokolova_2013; Sokolova2016 remains the corrected calculator formalism.
• Replaced the migrated InN BM3/experimental-volume hybrid with Muñoz and
  Kunc's published theoretical wurtzite Murnaghan fit, including a reference
  volume reconstructed from their Table 1 theoretical lattice constants.
• Made the Campbell--Heinz B2-KCl entry an explicit two-primary-source
  composite: its absolute V0 and propagated error now follow from the
  published B2/B1 volume ratio and Dewaele et al.'s B1 reference volume.
• Consolidated duplicate majorite/mgsio3-maj materials, corrected the
  Hanfland lithium equation family from BM3 to its combined-phase Vinet form,
  and removed the unsupported Fei-FeO and Hixson-W standalone BM3 records.
• Resolved the remaining primary-source blockers for CsCl, magnetite, Li,
  majorite, MW60 magnesiowuestite, NiS, phase D, cubic SnO2, and SrO B1/B2.
  Corrected equation orders, cell conventions, phases, fitted-versus-fixed
  flags, ranges, and all printed parameter errors. Phase D now has distinct
  AntA and AntB reference-volume records, and the inherited unsupported
  majorite error and tenfold SnO2 volume-error transcription are removed.
• Marked the published parameter errors for 14 Al, Cu, W, Ni, Ag, diamond,
  alpha/omega-Ti, Si-V/Si-VII/Si-X, Re, corundum, and LiF records as 95%
  confidence half-widths. File-loaded uncertainty propagation now converts
  these intervals to normal-equivalent standard errors instead of treating
  them as one-standard-deviation errors.
• Corrected the imported Dioptas Fei et al. (2007) Au and Ne records to use
  MieGruneisenDebye with debye_temperature_law="variable_exponent" rather
  than the implicit integrated_gruneisen default. The .eosmat records
  preserve the original behavior and cite equation 3 in explicit
  migration-correction metadata.
• Corrected the Hazen--Finger (1979) zircon record from an inconsistent BM2
  representation to BM3 with the published assumed K0' = 6.5, including the
  reported V0 uncertainty.
• Corrected the Holmes et al. (1989) platinum record from BM3 to its published
  universal (Vinet) isotherm, restored its model reference volume and
  0--550 GPa static range, and represented Equation (12) with the published
  constant thermal-pressure coefficient.
• Restored the Ross (1997) magnesite fitted V0 and uncertainty and normalized
  the Haines et al. (2001) Mo2C reference volume from the primary specimen's
  measured ambient lattice parameters.
• Corrected primary-source values and error metadata for CaSiO3, CaO B1/B2,
  rutile GeO2/SnO2, PbS B1, wadsleyite, jadeite, and B2 KCl; corrected the
  migrated B2-KCl thermal component to Walker et al.'s additive BE1 form and
  retained the published uncertainty of its directly fitted alpha0*K0
  product. Published errors are retained even where the associated value was
  fixed during a fit, as for Shim et al.'s CaSiO3 V0.
• Replaced the migrated Anderson et al. Au AlphaKT approximation with the
  exact Equation (29) logarithmic-volume linear thermal pressure, restored its
  density-derived reference volume, Table V domain, and partial published
  (dKT/dT)V uncertainty, and promoted the record after primary-source review.
• Removed the Martinez et al. aragonite global HT-BM3 record: Table 7 omits
  its fitted V0(298 K), and the remaining coefficients do not reproduce the
  printed 64-point table under documented pressure- or volume-residual least
  squares. The independently reproducible staged BM2 result is retained and
  extended with its published Equation (2) K0(T) slope and Equation (3)
  direct-linear reference-volume law.
• Promoted the Scott et al. (2001) cementite BM3 record after checking the
  complete primary article: the ambient V0, weighted-fit coefficients, all
  printed errors, 300 K reference state, and compression interval are now
  traced to pages 1875--1877. The measured V0 is explicitly fixed in the
  fit metadata, and the unreported covariance/confidence convention remains
  documented rather than inferred.
• Corrected the Clendenen and Drickamer (1966) CoO record from an inherited
  BM3 representation to the published Murnaghan Equation 4, restored the
  Table II ambient cell and Table III 30.8 GPa range, and retained null errors
  because the primary paper reports no parameter uncertainty or covariance.
• Promoted the Noguchi et al. (1999) NiO shock-derived 300 K BM3 isotherm after
  checking the official 1998 primary conference paper for the sample reference
  lattice, its propagated uncertainty, and the Mie--Gruneisen reduction. The
  final journal article supplies the 147.6 GPa range and K0/K0'; their
  errors remain null because the authors do not report them.

Added (catalog and native backend)

• An executable documentation notebook using the complete printed Martinez et
  al. (1996) aragonite Table 3 dataset to demonstrate 298 K and staged-isotherm
  BM2 fitting, thermal-trend recovery, scaled joint P-V-T fitting, residual
  visualization, and uncertainty/chi-square interpretation.

• A reproducible primary-source audit for the curated migrated .eosmat EOS
  records. All 147 bundled records are now directly validated against original
  publications, official supplements, or stable institutional reports, and no
  record remains pending or deferred. The
  bundled machine-readable ledger records source locations, the independently
  checked Shen--Smith (2026) Vinet fits and errors, the B4C order inconsistency,
  and the restored Hanfland graphite V0 uncertainty.

• A mechanism-oriented ThermalReferenceStateEOS implementation for the
  temperature-dependent V0(T)/K0(T) formulation used by the validated ice
  VI/VII records. It now supports a generic thermal_expansion_law, including
  exact analytical integration of alpha0+alpha1*T; the constant law remains
  backward compatible. A separate reference_volume_law="linear_temperature"
  represents a directly linear mean-expansion relation without conflating it
  with integrated instantaneous expansivity. The Dioptas AlphaKT interchange
  type maps to the canonical thermal_reference_state model identifier.

• Primary-source-validated native material records for the Martinez et al.
  (1996) staged aragonite BM2 P-V-T parameterization and the Dewaele et al. (2012) B2-KCl
  P-V-T pressure calibration. KCl uses the paper's Vinet reference isotherm,
  additive thermal-pressure term, fixed fictive V0, and explicit
  experimental-versus-computational validity provenance. It is the preferred
  kcl.eosmat record. After primary-source corrections and duplicate removal,
  the catalog now contains 147 records, all validated.

• Primary-audit corrections restore Sokolova n/Z, silica Debye n, and
  ice Tr inputs omitted by migration; every validated migrated record is
  constructability-tested.

• A reproducible BurnMan/Pytheos public-API black-box comparison report,
  deliberately separated from primary-source validation and test baselines.

• Executable Material conversion through the same canonical .eosmat
  format 3 used for Dioptas exchange. Optional symmetry, lattice, space-group,
  atom-site, peak, and unknown extension fields survive a Peritheos round
  trip; cell-to-molar volume conversion is explicit per EOS record. Loading
  uses a fixed model registry, refuses unaudited records by default, and keeps
  snapshot-v2 reading only for compatibility.

• A configurable debye_temperature_law on MieGruneisenDebye, with
  integrated_gruneisen as the backward-compatible default and
  variable_exponent for sources that directly publish a volume-dependent
  exponent. Also added the mechanism-named
  MultiOscillatorGruneisenThermalEOS class, which accepts any
  isothermal EosBase and uses a generic numerical $dK/dP$ fallback where
  needed; the earlier paper-named imports remain compatibility aliases.

• A first-class Material/EOSRecord catalog API with GPa pressure, conventional-unit-cell
  volumes, scalar/array pressure and volume inversion, explicit material/phase
  and unit metadata, DOI-level parameter provenance, published validity
  envelopes, JSON-safe catalog records, and uncertainty propagation from
  measured volume/temperature and published parameter errors.

• A primary-source-validated catalog: Tange et al. (2009) Fit3-Vinet
  P-V-T MgO B1 and the Dorfman et al. (2012) 300 K Vinet co-compression scales
  for Au, Pt, Mo, NaCl B2, and Ne; Dewaele 2019 LiF and NaCl B1/B2; Dewaele
  2012 KCl and KBr B1/B2; Datchi 2007 c-BN; and Dewaele 2008 diamond, Ag,
  and Ni.

• All eleven Sokolova thermal pressure markers: MgO, diamond, Al, Cu, Ag, Au,
  Pt, Nb, Ta, Mo, and W, with the original 2013 fit provenance and the
  corrected 2016 workbook equations.

• The Fei et al. (2007) internally consistent Au, Pt, NaCl-B2, and Ne thermal
  scales and a dedicated Debye-temperature convention that preserves the
  paper's equation rather than substituting the generic integrated form.

• The quasi-hydrostatic 300 K hcp Re Vinet scale of Anzellini et al. (2014),
  with Table III lattice-data regressions and its published 95% fit intervals
  retained distinctly from one-standard-deviation errors.

• The Tange et al. volume-dependent Gruneisen Mie-Gruneisen-Debye thermal model,
  with printed Table 5 regression cases and analytic thermodynamic checks.

• A reusable linear thermal-pressure EOS for the Dewaele KCl/KBr equation and
  state-only uncertainty propagation where a source reports no parameter errors.

• A Peritheos-owned flat .eosmat format 3, normative JSON Schema, complete
  115-material/147-record EOS database migrated from Dioptas 0.10.0 with
  explicit validation status and provenance, legacy Dioptas format-2 input,
  and tested Dioptas 0.10.0 read compatibility. A dedicated schema reference
  documents every field, discriminator pairing, default, unit, validation
  status, and consumer compatibility rule.

• A Rust workspace containing native EOS, fitting, uncertainty, and private
  PyO3 binding crates, with Rust 1.83 as the library MSRV.

• Shared Python/Rust compatibility fixtures and migration baselines for all
  isothermal and thermal model families.

• Multi-platform native-wheel release jobs for supported CPython versions on
  Linux x86-64/ARM64, macOS Intel/Apple Silicon, and Windows x86-64.

• Pull-request wheel build and isolated-install smoke tests on Linux, macOS,
  and Windows, complementing the full tagged-release wheel matrix.

• Dependency-free public Rust batch traits, typed joint EOS fitting, and
  model-aware linear and Monte Carlo uncertainty entry points.

• Package-contained scientific fixtures and a two-crate archive verifier that
  tests the required core-before-fit crates.io publication sequence.

• A pinned Rust dependency-source and SPDX-license audit covering the supported
  Linux, macOS, and Windows target graphs.

Changed

• Built-in Python EOS classes now preserve their public API while delegating
  evaluation, inversion, thermoelastic, and caloric calculations to Rust.
• The material catalog's linear, logarithmic-volume, configurable
  reference-state, variable-exponent Debye, asymptotic-power-law Debye, and
  generic multi-oscillator mechanisms now use the same native evaluation and
  fitting architecture. Thermal fits accept fixed categorical equation choices
  through configuration, and native linear uncertainty supports records with
  measurement errors but no published parameter covariance.
• Named bounded robust fitting losses and uncertainty propagation statistics
  now use native numerical kernels. Custom reference EOS classes, callable
  fitting losses, and NumPy-seeded Monte Carlo draws retain documented
  compatibility paths.
• Native fits now return their profiled global-parameter covariance directly;
  Python no longer recomputes it through a separate SciPy/NumPy path.
• Errors-in-variables fits now use colored latent-coordinate Jacobians and a
  block Schur-complement solve, with stress coverage for large and rank-deficient
  datasets.
• Birch-Murnaghan kernels now use an algebraically equivalent cube-root form,
  and large independent EOS arrays use deterministic thresholded parallel
  evaluation while the Python interpreter lock is released.
• Holzapfel bulk-modulus derivatives now execute directly in Rust, obsolete
  Python natural-strain coefficient formulas are removed, and the historical
  coefficient-level Holzapfel helper remains available through a Rust-backed
  compatibility wrapper.
• Native batch calls now have concurrent large-array stress coverage in
  addition to deterministic order, shape, stride, and round-trip checks.
• Native least squares now equilibrates differently scaled Jacobian columns,
  reports failed steps as failures instead of false xtol convergence, and
  uses a rank-aware Moore-Penrose covariance calculation.
• Latent-coordinate covariance profiling now preserves observation-local
  blocks, avoiding the previous dense cubic post-fit calculation.
• Native EOS dispatch is restricted to exact built-in Python classes so
  subclass overrides and Debye/Einstein model identity remain authoritative.
• Linear uncertainty kernels now reject non-positive-semidefinite parameter
  covariance and negative state variance instead of clamping invalid inputs.
• Tagged releases now include CPython 3.14 free-threaded wheels alongside the
  standard CPython wheel matrix.