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Peritheos 0.18.0

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@github-actions github-actions released this 05 Nov 18:33
· 2 commits to main since this release

Installation change: pip install peritheos installs EOS calculations,
structures and parameters. Use pip install "peritheos[datasets]" to add the
matching optional observation package. Existing installations that use bundled
observation values should install the extra when upgrading.

Added

  • Add typed supporting-study dataset access through list_studies(),
    get_study_document() and get_study_dataset(). Admit the two unchanged
    Barker (1987) numerical resources after a source-specific redistribution
    assessment: seven liquid comparison rows and 32 selected figure readouts.
    Preserve theory/experiment roles, unspecified solid phase, graphical bounds,
    source copyright and not_reproduced status. No executable Barker EOS is added.
    Core installs retain public context; the version-matched optional package
    supplies values, scoped notices and exact review/resource bindings.

Changed

  • Replace all ten inherited peak lists (452 rows) with 1,154 independently
    calculated X-ray reference lines. Preserve originals privately, all EOS and
    observation evidence, and explicit proxy/occupancy limits. Add six CC0 COD
    CIF inputs and an independent ideal model; three published numerical-parameter
    models retain source-license caveats. Correct the SnO2 structure citation,
    update the Fe3S proxy from COD, and ship reproducible inputs and scoped notices.
    The seven Holland/THERMOCALC collection cases remain unresolved.

  • Replace the two ICSD-linked post-perovskite structural inputs with freshly
    acquired CC0 COD 9009217. Preserve original records privately and all existing
    cell/site numbers, EOS parameters, observations and scientific dispositions.
    Clarify ab initio coordinates using the observed high-pressure cell and the
    Fe-bearing material's pure-MgSiO3 topology proxy. Ship the unchanged COD CIF,
    update source bindings and notices, and reduce unresolved runtime compilation
    cases from 19 to 17 without extending the data grant to publications or EOSs.

  • Review all 685 EOS and 234 structural/diffraction components without changing
    scientific files. Add source/runtime bindings, component/source-group indexes
    and installed compilation notices; preserve the pinned Dioptas upstream MIT
    attribution in both packages. Keep source grants separate from numerical-content
    assessments and explicitly identify the remaining 17 collection/acquisition
    components still present in the runtime export. Observation selection and
    historical release rights statements remain unchanged.

  • Split experimental observation values from the default Python distribution.
    peritheos retains structures, EOS parameters, uncertainties, calibration and
    source/validation summaries; peritheos[datasets] adds the version-matched
    peritheos-datasets package. Select 451 material dataset entries after the
    numerical redistribution review: preserve the 44 earlier source declarations,
    add 363 scoped factual-content assessments, one verified Zenodo CC BY 4.0
    extraction and three author datasets with separately assessed literature inputs.
    Add four independently calculated Campbell polynomial entries, preserving the
    original integration tables as held evidence and their approximation mismatch.
    Trace all 21 selected Morard cold rows to Ohfuji (2007) and Ono/Kikegawa (2006)
    without changing original values, errors or source declarations.
    Admit ten views of the shared Shen/Smith experimental numerical collection and
    the fixed AIP copper/Anderson gold excerpts after individual collection-rights
    assessments, retaining original source terms and scientific qualifications.
    Admit 21 Sakai/Ismailova/iridium numerical extractions after source-specific
    applicability assessments; retain all original NC/ND notices and the Sakai
    S8 literature-index hold. Add an independently generated 37-edge primary-source
    lineage graph and two views of a new 1717-row NNO relative pressure integral;
    preserve their partial scope, unresolved 0.0143-log-unit source difference,
    missing absolute Gibbs inputs and original scientific dispositions. These
    additions bring the catalog to 456 entries. Hold five entries in total, including the four
    original Campbell integration views. Record the existing Sakai S9 first-pressure
    normalization without changing source values. Retain general redistribution
    caveats and exact installed review/manifest bindings. Preserve complete
    repository evidence and original numerical values; build separate, standalone
    source archives without mutating the checkout.
    Missing optional data report installation/source guidance. No runtime network
    access or automatic download is introduced. This changes default observation
    availability; the two distributions are released together at the same version.

Fixed

  • Replace the He thesis brucite structural reference with the explicitly CC0
    Zigan/Rothbauer COD 1000054 CIF. Preserve original evidence privately and
    exclude the superseded CIF and copied coordinates/refinement from future
    distributions. Retain all EOS coefficients, observations and dispositions;
    update structural provenance, license notices and inventory.

  • Remove the four Fei publisher/source raster figures from the source tree and
    future distributions. Replace three plots that embedded them with numerical
    readout/calculation plots. Preserve original hashes, calibrated pixel readouts,
    scientific findings and private evidence; numerical replay no longer requires
    the source rasters and does not claim a fresh source-image verification.
    Update the licensing inventory without rewriting published release evidence.

  • Exclude the original Tateno KCl XLSX and redundant Chidester ThO2 supplement
    ZIP from the source tree and both distribution formats. Preserve originals
    privately and retain unchanged numerical CSVs, source hashes and manifests.
    Keep numerical KCl replay available; make fresh workbook inspection an
    explicit checksum-verified operation with a separately supplied original.

  • Verify the current COD CC0 source declaration against the bundled vanadium
    and superhydrous-phase-B CIF payloads. Add an installed, scoped CIF notice
    and source/hash review receipt; retain all CIF bytes and legacy headers.
    Keep He (2023) thesis-derived brucite source terms explicitly unresolved,
    including the limitations of failed live repository requests.

  • Ship full Rust dependency licenses, COPYRIGHT/NOTICE files, additional
    source-header attributions and the audited standard-library copyright
    document in both distribution formats and license metadata. Verify source
    archives against Cargo.lock, map all five target graphs, pin the official
    wheel compiler and reject stale notices or unexpected bundled native code.
    Document custom-toolchain rebuilding and provide an unsigned Morard
    author-data permission template without changing existing grants.