peritheos 0.9.0__tar.gz → 0.10.0__tar.gz

{peritheos-0.9.0 → peritheos-0.10.0}/CHANGELOG.md

@@ -5,6 +5,110 @@ All notable changes to Peritheos are documented here. The project follows
 
 ## [Unreleased]
 
+## [0.10.0] - 2026-09-21
+
+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.
+
 ## [0.9.0] - 2026-09-12
 
 This release adds Birch–Murnaghan references to the double-Debye Helmholtz
@@ -838,7 +942,8 @@ qualified outcomes and links to individual reproductions.
   and out-of-domain states.
 - Project naming and release metadata were standardized.
 
-[Unreleased]: https://github.com/CPrescher/peritheos/compare/v0.9.0...HEAD
+[Unreleased]: https://github.com/CPrescher/peritheos/compare/v0.10.0...HEAD
+[0.10.0]: https://github.com/CPrescher/peritheos/compare/v0.9.0...v0.10.0
 [0.9.0]: https://github.com/CPrescher/peritheos/compare/v0.8.0...v0.9.0
 [0.8.0]: https://github.com/CPrescher/peritheos/compare/v0.7.0...v0.8.0
 [0.7.0]: https://github.com/CPrescher/peritheos/compare/v0.6.0...v0.7.0

{peritheos-0.9.0 → peritheos-0.10.0}/CITATION.cff

@@ -4,8 +4,8 @@ message: >-
   original references for the equation-of-state models you use.
 title: Peritheos
 type: software
-version: 0.9.0
-date-released: 2026-09-12
+version: 0.10.0
+date-released: 2026-09-21
 authors:
   - family-names: Prescher
     given-names: Clemens

{peritheos-0.9.0 → peritheos-0.10.0}/Cargo.lock

@@ -156,7 +156,7 @@ checksum = "9f7c3e4beb33f85d45ae3e3a1792185706c8e16d043238c593331cc7cd313b50"
 
 [[package]]
 name = "peritheos"
-version = "0.9.0"
+version = "0.10.0"
 dependencies = [
  "rand",
  "serde",
@@ -165,7 +165,7 @@ dependencies = [
 
 [[package]]
 name = "peritheos-python"
-version = "0.9.0"
+version = "0.10.0"
 dependencies = [
  "numpy",
  "peritheos",

{peritheos-0.9.0 → peritheos-0.10.0}/Cargo.toml

@@ -3,7 +3,7 @@ members = ["crates/peritheos", "crates/peritheos-python"]
 resolver = "2"
 
 [workspace.package]
-version = "0.9.0"
+version = "0.10.0"
 edition = "2021"
 rust-version = "1.83"
 authors = ["Clemens Prescher <clemens.prescher@gmail.com>"]

{peritheos-0.9.0 → peritheos-0.10.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: peritheos
-Version: 0.9.0
+Version: 0.10.0
 Classifier: Development Status :: 4 - Beta
 Classifier: Intended Audience :: Science/Research
 Classifier: Programming Language :: Python :: 3
@@ -73,7 +73,7 @@ Release history is recorded in the [changelog](CHANGELOG.md).
 - Versioned material and EOS-record catalog with explicit literature provenance,
   calibration/data envelopes, extrapolation enabled by default, inversion, and
   measurement/parameter uncertainty
-- A Peritheos-owned `.eosmat` schema and 210-material-document/573-record EOS library with optional
+- A Peritheos-owned `.eosmat` schema and 225-material-document/614-record EOS library with optional
   diffraction structure, stable identifiers, and Dioptas 0.10 storage-read
   compatibility
 - Recursive pressure-scale normalization across Au, Pt, KCl, ruby R1, and
@@ -155,7 +155,7 @@ that need the serialized representation. See [Loading observation
 datasets](docs/datasets.md) for column discovery, supported conversions,
 uncertainty semantics, and resource-integrity behavior.
 
-The normal catalog API constructs all 209 materials and 573 records directly
+The normal catalog API constructs 223 materials and 612 executable records directly
 from the bundled `.eosmat` files. See [Material catalog](docs/catalog.md) for
 typed discovery examples, [Pressure standards](docs/pressure-standards.md) for
 EOS records commonly used in that application, and

{peritheos-0.9.0 → peritheos-0.10.0}/README.md

@@ -45,7 +45,7 @@ Release history is recorded in the [changelog](CHANGELOG.md).
 - Versioned material and EOS-record catalog with explicit literature provenance,
   calibration/data envelopes, extrapolation enabled by default, inversion, and
   measurement/parameter uncertainty
-- A Peritheos-owned `.eosmat` schema and 210-material-document/573-record EOS library with optional
+- A Peritheos-owned `.eosmat` schema and 225-material-document/614-record EOS library with optional
   diffraction structure, stable identifiers, and Dioptas 0.10 storage-read
   compatibility
 - Recursive pressure-scale normalization across Au, Pt, KCl, ruby R1, and
@@ -127,7 +127,7 @@ that need the serialized representation. See [Loading observation
 datasets](docs/datasets.md) for column discovery, supported conversions,
 uncertainty semantics, and resource-integrity behavior.
 
-The normal catalog API constructs all 209 materials and 573 records directly
+The normal catalog API constructs 223 materials and 612 executable records directly
 from the bundled `.eosmat` files. See [Material catalog](docs/catalog.md) for
 typed discovery examples, [Pressure standards](docs/pressure-standards.md) for
 EOS records commonly used in that application, and

peritheos-0.10.0/crates/peritheos/tests/chidester_2018.rs

@@ -0,0 +1,18 @@
+#[test]
+fn tho2_experimental_records_preserve_native_interchange_metadata() {
+    for name in ["thorianite", "tho2_cotunnite"] {
+        let path = std::path::Path::new(env!("CARGO_MANIFEST_DIR"))
+            .join(format!("../../peritheos/data/materials/{name}.eosmat"));
+        if !path.exists() {
+            continue;
+        }
+        let loaded = peritheos::load_eosmat(path).unwrap();
+        let restored = peritheos::load_eosmat_str(&loaded.to_json().unwrap()).unwrap();
+        assert_eq!(loaded.document, restored.document);
+        assert_eq!(loaded.document["formula_units_per_cell"], 4);
+        assert_eq!(
+            loaded.document["datasets"][0]["columns"][2]["role"],
+            "uncertainty"
+        );
+    }
+}

{peritheos-0.9.0 → peritheos-0.10.0}/crates/peritheos/tests/eosmat.rs

@@ -164,6 +164,24 @@ fn bundled_dewaele_2006_iron_scale_loads_and_reproduces_fischer_pressure() {
     );
 }
 
+#[test]
+fn bundled_crichton_vanadium_preserves_absolute_temperature_expansivity() {
+    let Some(material) = load_bundled_material("vanadium_bcc.eosmat") else {
+        return;
+    };
+    let record = material
+        .record("vanadium_bcc_crichton_2016_bm3_thermal")
+        .unwrap();
+    // Independently digitized Figure 2 high-P, high-T curve, in its original
+    // pre-relaxation volume normalization (different from the fitted V0).
+    let pressure = 11.356_521_74;
+    let volume = record.volume(pressure, 1000.0).unwrap();
+    assert_close(volume / (27.995 / 1.005), 0.952_121_21, 0.001);
+    assert_close(record.pressure(volume, 1000.0).unwrap(), pressure, 1e-9);
+    let restored = load_eosmat_str(&material.to_json().unwrap()).unwrap();
+    assert_eq!(restored.document, material.document);
+}
+
 #[test]
 fn bundled_suzuki_epsilon_feooh_uses_reference_temperature_expansivity() {
     let Some(material) = load_bundled_material("e_feooh.eosmat") else {

{peritheos-0.9.0 → peritheos-0.10.0}/docs/adding-materials-and-eos.md

@@ -155,6 +155,13 @@ that case:
   refittable in the validation ledger; and
 - do not synthesize observations or infer parameter uncertainties.
 
+For a concrete unresolved data gap, add a reviewed entry to
+[incomplete datasets and author requests](dataset-requests.md). State what is
+missing, what it would enable, whether author outreach is worthwhile, and the
+actual contact status. Link the audit and distinguish minimum inputs from
+optional calibration or uncertainty information. Keep the request open until
+received data have been validated and the scientific ledgers updated.
+
 A parameter list with no auditable equation or volume convention is not
 sufficient.
 

{peritheos-0.9.0 → peritheos-0.10.0}/docs/api-stability.md

@@ -47,14 +47,14 @@ remain supported as explicit compatibility lookups, preserving their prior
 parameters and numerical results when a primary-source audit found that the
 new canonical record is not identical. They are intentionally omitted from
 `list_materials()`, `list_eos_records()`, and search results, whose deterministic
-contents are exactly the bundled 209-executable-material/573-record collection.
-The document API separately exposes all 210 material cards, including cards
+contents are exactly the bundled 223-executable-material/612-record collection.
+The document API separately exposes all 225 material cards, including cards
 with no executable EOS.
 
 The migration audit covered all 37 historical convenience records: 9 have an
 equation-identical canonical counterpart, 17 have a counterpart whose audited
 parameters, reference state, or equation composition differs, and 11 have no
-record in the bundled 573-record collection. Consequently, the old names are not
+executable record in the bundled 612-record collection. Consequently, the old names are not
 blindly redirected to scientifically different records. Their compatibility
 objects remain numerically stable; all new discovery and canonical-identifier
 lookups use document-built objects. An exhaustive internal manifest is tested

{peritheos-0.9.0 → peritheos-0.10.0}/docs/api.md

@@ -143,7 +143,7 @@ from peritheos import (
 )
 ```
 
-`list_material_documents()` returns the identifiers of all 210 bundled
+`list_material_documents()` returns the identifiers of all 225 bundled
 material cards, including source-only cards with no executable EOS.
 `get_material_document(identifier)` returns a defensive copy of one
 flat format-3 `.eosmat` document, including optional structure and its raw EOS
@@ -206,9 +206,10 @@ coverage.
 
 Transferred Dioptas records have completed a primary-source classification,
 and native primary-sourced records include aragonite, KCl, RbCl, diamond, MgO,
-CaSiO3, stishovite, akimotoite, Phase Egg, and Rh2O3(II)-type alumina. All 573
-bundled records across 209 executable materials are
-`primary_source_validated`; none remains pending or deferred. This status
+CaSiO3, stishovite, akimotoite, Phase Egg, and Rh2O3(II)-type alumina. Of 614 bundled records, 612 across 223 executable materials are
+`primary_source_validated`. The Campbell fcc-Fe and FeO records remain
+`deferred` source evidence because substantial refit discrepancies are
+unresolved. They are excluded from the executable catalog. This status
 records source validation, not numerical refit parity; see
 [Validation](validation.md) for reproduction results and scientific limitations.
 

{peritheos-0.9.0 → peritheos-0.10.0}/docs/catalog.md

@@ -1,11 +1,15 @@
 # Material catalog
 
 Peritheos exposes the complete bundled library through the normal executable
-API. `list_materials()` returns 209 `Material` objects and
-`list_eos_records()` returns their 527 `EOSRecord` objects. Both are ordered by
+API. `list_materials()` returns 223 `Material` objects and
+`list_eos_records()` returns their 612 `EOSRecord` objects. Both are ordered by
 stable identifier and constructed from the same `.eosmat` files returned by
 the advanced `get_material_document()` API.
 
+Thorianite and cotunnite-type ThO2 have separate experimental thermal records
+from Chidester et al. (2018); see the [source audit](literature-reproductions/chidester-2018-tho2.md)
+for their phase-dependent data selections and reference-state limits.
+
 ## Browse material families
 
 Families group related composition variants for browsing. They contain no EOS,
@@ -217,3 +221,5 @@ rather than the former five-record convenience grouping. Every historical
 diamond record remains available through its module-level constant and record
 identifier. The two colliding anchored record identifiers have equation-identical
 canonical counterparts, so their numerical behavior is unchanged.
+
+The NaCl-B2 catalog includes eight [Sakai et al. (2011) experimental fits](literature-reproductions/sakai-2011-nacl-b2.md): BM3 and Vinet on four separate Pt scales. These retain their own reference volumes and uncertainties and are distinct from the 2014 Yokoo-Pt recalibration.

peritheos-0.10.0/docs/data/basinski-1955-fcc-lattice.csv

@@ -0,0 +1,10 @@
+temperature_k,lattice_parameter_kx,atomic_volume_kx3
+1189,3.6394,12.0512
+1196,3.6397,12.0542
+1223,3.6422,12.079
+1347,3.6524,12.1808
+1457,3.6622,12.2791
+1565,3.6718,12.3759
+1635,3.677,12.4286
+1653,3.6794,12.4529
+1661,3.6795,12.4539