peritheos 0.6.0__cp313-cp313-win_amd64.whl

peritheos/__init__.py

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+"""Peritheos: thermodynamic equations of state calculations."""
+
+from peritheos.eosmat import (
+    EOSMAT_FORMAT,
+    EOSMAT_FORMAT_VERSION,
+    eosmat_schema,
+    get_material_document,
+    list_material_documents,
+    load_eosmat,
+    save_eosmat,
+    validate_eosmat_document,
+)
+from peritheos.materials import (
+    EOSRecord,
+    Material,
+    get_eos_record,
+    get_material,
+    list_eos_records,
+    list_materials,
+    material_from_dict,
+)
+from peritheos.uncertainty import (
+    EOSUncertainty,
+    ParameterUncertainty,
+    PredictionUncertainty,
+)
+
+__version__ = "0.6.0"
+
+__all__ = [
+    "EOSMAT_FORMAT",
+    "EOSMAT_FORMAT_VERSION",
+    "EOSUncertainty",
+    "ParameterUncertainty",
+    "EOSRecord",
+    "Material",
+    "PredictionUncertainty",
+    "__version__",
+    "eosmat_schema",
+    "get_eos_record",
+    "get_material",
+    "get_material_document",
+    "list_eos_records",
+    "list_materials",
+    "list_material_documents",
+    "load_eosmat",
+    "material_from_dict",
+    "save_eosmat",
+    "validate_eosmat_document",
+]

peritheos/constants.py

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+"""
+Physical constants used in thermodynamic calculations
+"""
+
+from scipy import constants
+
+# Universal gas constant (J/(mol·K))
+R = constants.R
+
+# Boltzmann constant (J/K)
+k_B = constants.Boltzmann
+
+# Avogadro's number (1/mol)
+N_A = constants.Avogadro
+
+# Standard temperature and pressure
+STP_TEMPERATURE = constants.zero_Celsius  # K (273.15)
+STP_PRESSURE = constants.atm  # Pa (101325.0)
+
+# Other useful constants
+STANDARD_GRAVITY = constants.g  # m/s²
+STEFAN_BOLTZMANN = constants.Stefan_Boltzmann  # W/(m²·K⁴)

peritheos/data/__init__.py

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+"""Versioned data resources distributed with Peritheos."""

peritheos/data/eosmat-v3.schema.json

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+{
+  "$schema": "https://json-schema.org/draft/2020-12/schema",
+  "$id": "https://peritheos.readthedocs.io/schemas/eosmat-v3.schema.json",
+  "title": "Peritheos material (.eosmat) format 3",
+  "description": "A material with optional crystallographic data and zero or more literature EOS records. Its storage shape is an additive evolution of Dioptas 0.10.0 format 2; consumers must still recognize every selected equation option before numerical evaluation.",
+  "type": "object",
+  "required": [
+    "format",
+    "format_version",
+    "identifier",
+    "name",
+    "formula",
+    "units",
+    "eos_records"
+  ],
+  "properties": {
+    "format": {
+      "enum": ["peritheos.material"],
+      "description": "Canonical format discriminator."
+    },
+    "format_version": {
+      "const": 3
+    },
+    "identifier": {
+      "$ref": "#/$defs/identifier",
+      "description": "Stable lower-snake-case material identifier."
+    },
+    "name": {
+      "type": "string"
+    },
+    "formula": {
+      "type": "string"
+    },
+    "phase": {
+      "type": "string"
+    },
+    "cell_contents": {
+      "type": "string",
+      "description": "Human-readable definition of the conventional cell used by all record volumes."
+    },
+    "units": {
+      "type": "object",
+      "required": ["pressure", "temperature", "volume"],
+      "properties": {
+        "pressure": {"const": "GPa"},
+        "temperature": {"const": "K"},
+        "volume": {"const": "angstrom^3/conventional_unit_cell"}
+      },
+      "additionalProperties": false
+    },
+    "aliases": {
+      "type": "array",
+      "items": {"type": "string"}
+    },
+    "symmetry": {
+      "type": "string"
+    },
+    "lattice": {
+      "$ref": "#/$defs/lattice"
+    },
+    "formula_units_per_cell": {
+      "type": ["number", "null"],
+      "exclusiveMinimum": 0,
+      "description": "Crystallographic Z used to convert conventional-cell volume to formula-molar volume."
+    },
+    "space_group": {
+      "type": "string"
+    },
+    "space_group_number": {
+      "type": ["integer", "null"],
+      "minimum": 1,
+      "maximum": 230
+    },
+    "atom_sites": {
+      "type": "array",
+      "items": {"$ref": "#/$defs/atom_site"}
+    },
+    "source": {
+      "type": "object"
+    },
+    "notes": {
+      "type": "string"
+    },
+    "peaks": {
+      "type": "array",
+      "items": {"$ref": "#/$defs/peak"}
+    },
+    "eos_records": {
+      "type": "array",
+      "items": {"$ref": "#/$defs/eos_record"},
+      "description": "Literature EOS parameterizations for this material and phase; may be empty for a structure-only exchange document."
+    }
+  },
+  "additionalProperties": true,
+  "$defs": {
+    "identifier": {
+      "type": "string",
+      "pattern": "^[a-z0-9]+(?:_[a-z0-9]+)*$"
+    },
+    "nullable_number": {
+      "type": ["number", "null"]
+    },
+    "lattice": {
+      "type": "object",
+      "required": ["a", "b", "c", "alpha", "beta", "gamma"],
+      "properties": {
+        "a": {"type": "number"},
+        "b": {"$ref": "#/$defs/nullable_number"},
+        "c": {"$ref": "#/$defs/nullable_number"},
+        "alpha": {"type": "number"},
+        "beta": {"type": "number"},
+        "gamma": {"type": "number"}
+      },
+      "additionalProperties": false
+    },
+    "atom_site": {
+      "type": "object",
+      "required": ["element", "x", "y", "z", "occupancy"],
+      "properties": {
+        "element": {"type": "string"},
+        "x": {"type": "number"},
+        "y": {"type": "number"},
+        "z": {"type": "number"},
+        "occupancy": {"type": "number"},
+        "wyckoff": {"type": "string"}
+      },
+      "additionalProperties": true
+    },
+    "peak": {
+      "type": "array",
+      "prefixItems": [
+        {"type": "number"},
+        {"type": "number"},
+        {"type": "number"},
+        {"type": "number"},
+        {"type": "number"}
+      ],
+      "minItems": 5,
+      "maxItems": 5
+    },
+    "reference": {
+      "oneOf": [
+        {"type": "string"},
+        {
+          "type": "object",
+          "required": ["authors", "year", "source"],
+          "properties": {
+            "authors": {
+              "type": "array",
+              "minItems": 1,
+              "items": {"type": "string"}
+            },
+            "authors_truncated": {"type": "boolean"},
+            "year": {"type": "integer"},
+            "title": {"type": "string"},
+            "source": {"type": "string"},
+            "volume": {"type": "string"},
+            "locator": {"type": "string"},
+            "details": {"type": "string"},
+            "doi": {"type": "string"}
+          },
+          "additionalProperties": true
+        }
+      ]
+    },
+    "equation": {
+      "type": "object",
+      "required": ["type", "model", "parameters"],
+      "properties": {
+        "type": {
+          "enum": [
+            "BM2",
+            "BM3",
+            "BM4",
+            "Holzapfel",
+            "ModifiedTait",
+            "Murnaghan",
+            "NaturalStrain2",
+            "NaturalStrain3",
+            "NaturalStrain4",
+            "Vinet"
+          ]
+        },
+        "model": {
+          "enum": [
+            "birch_murnaghan_2",
+            "birch_murnaghan_3",
+            "birch_murnaghan_4",
+            "holzapfel",
+            "modified_tait",
+            "murnaghan",
+            "natural_strain_2",
+            "natural_strain_3",
+            "natural_strain_4",
+            "vinet"
+          ]
+        },
+        "parameters": {
+          "type": "object",
+          "required": ["V0"],
+          "additionalProperties": {"type": "number"}
+        }
+      },
+      "additionalProperties": true,
+      "allOf": [
+        {
+          "oneOf": [
+            {"properties": {"type": {"const": "BM2"}, "model": {"const": "birch_murnaghan_2"}}},
+            {"properties": {"type": {"const": "BM3"}, "model": {"const": "birch_murnaghan_3"}}},
+            {"properties": {"type": {"const": "BM4"}, "model": {"const": "birch_murnaghan_4"}}},
+            {"properties": {"type": {"const": "Holzapfel"}, "model": {"const": "holzapfel"}}},
+            {"properties": {"type": {"const": "ModifiedTait"}, "model": {"const": "modified_tait"}}},
+            {"properties": {"type": {"const": "Murnaghan"}, "model": {"const": "murnaghan"}}},
+            {"properties": {"type": {"const": "NaturalStrain2"}, "model": {"const": "natural_strain_2"}}},
+            {"properties": {"type": {"const": "NaturalStrain3"}, "model": {"const": "natural_strain_3"}}},
+            {"properties": {"type": {"const": "NaturalStrain4"}, "model": {"const": "natural_strain_4"}}},
+            {"properties": {"type": {"const": "Vinet"}, "model": {"const": "vinet"}}}
+          ]
+        }
+      ]
+    },
+    "thermal": {
+      "type": "object",
+      "required": ["type", "model", "parameters"],
+      "properties": {
+        "type": {
+          "enum": [
+            "AlphaKT",
+            "AsymptoticPowerLawMieGruneisenDebye",
+            "DoubleDebyeHelmholtz",
+            "LinearThermalPressure",
+            "LogVolumeThermalPressure",
+            "MieGruneisenDebye",
+            "MieGruneisenEinstein",
+            "MultiOscillatorGruneisen",
+            "Sokolova2016",
+            "ThermalModifiedTait"
+          ]
+        },
+        "model": {
+          "enum": [
+            "thermal_reference_state",
+            "asymptotic_power_law_mie_gruneisen_debye",
+            "double_debye_helmholtz",
+            "linear_thermal_pressure",
+            "log_volume_thermal_pressure",
+            "mie_gruneisen_debye",
+            "mie_gruneisen_einstein",
+            "multi_oscillator_gruneisen_thermal_pressure",
+            "thermal_modified_tait"
+          ]
+        },
+        "debye_temperature_law": {
+          "enum": ["integrated_gruneisen", "variable_exponent"],
+          "default": "integrated_gruneisen",
+          "description": "Characteristic-temperature relation for MieGruneisenDebye. Omission means integrated_gruneisen; JSON Schema defaults are annotations and do not insert the field."
+        },
+        "thermal_expansion_law": {
+          "enum": ["constant", "linear_temperature"],
+          "default": "constant",
+          "description": "Volumetric expansion law integrated by thermal_reference_state. Omission means constant; linear_temperature requires alpha1."
+        },
+        "reference_volume_law": {
+          "enum": ["integrated_expansivity", "linear_temperature"],
+          "default": "integrated_expansivity",
+          "description": "Reference-volume construction for thermal_reference_state. Omission integrates the selected expansivity; linear_temperature applies V0(T)=V0(Tr)*(1+alpha0*(T-Tr))."
+        },
+        "parameters": {
+          "type": "object",
+          "additionalProperties": {"type": "number"}
+        },
+        "parameter_errors": {
+          "$ref": "#/$defs/parameter_errors"
+        },
+        "fixed_parameters": {
+          "type": "array",
+          "items": {"type": "string"}
+        }
+      },
+      "additionalProperties": true,
+      "allOf": [
+        {
+          "oneOf": [
+            {"properties": {"type": {"const": "AlphaKT"}, "model": {"const": "thermal_reference_state"}}},
+            {"properties": {"type": {"const": "AsymptoticPowerLawMieGruneisenDebye"}, "model": {"const": "asymptotic_power_law_mie_gruneisen_debye"}}},
+            {"properties": {"type": {"const": "DoubleDebyeHelmholtz"}, "model": {"const": "double_debye_helmholtz"}}},
+            {"properties": {"type": {"const": "LinearThermalPressure"}, "model": {"const": "linear_thermal_pressure"}}},
+            {"properties": {"type": {"const": "LogVolumeThermalPressure"}, "model": {"const": "log_volume_thermal_pressure"}}},
+            {"properties": {"type": {"const": "MieGruneisenDebye"}, "model": {"const": "mie_gruneisen_debye"}}},
+            {"properties": {"type": {"const": "MieGruneisenEinstein"}, "model": {"const": "mie_gruneisen_einstein"}}},
+            {"properties": {"type": {"const": "MultiOscillatorGruneisen"}, "model": {"const": "multi_oscillator_gruneisen_thermal_pressure"}}},
+            {"properties": {"type": {"const": "Sokolova2016"}, "model": {"const": "multi_oscillator_gruneisen_thermal_pressure"}}},
+            {"properties": {"type": {"const": "ThermalModifiedTait"}, "model": {"const": "thermal_modified_tait"}}}
+          ]
+        },
+        {
+          "if": {"required": ["debye_temperature_law"]},
+          "then": {"properties": {"type": {"const": "MieGruneisenDebye"}}}
+        },
+        {
+          "if": {"required": ["thermal_expansion_law"]},
+          "then": {"properties": {"type": {"const": "AlphaKT"}}}
+        },
+        {
+          "if": {"required": ["reference_volume_law"]},
+          "then": {"properties": {"type": {"const": "AlphaKT"}}}
+        },
+        {
+          "if": {"properties": {"thermal_expansion_law": {"const": "linear_temperature"}}, "required": ["thermal_expansion_law"]},
+          "then": {"properties": {"parameters": {"required": ["alpha1"]}}}
+        },
+        {
+          "if": {
+            "anyOf": [
+              {"not": {"required": ["thermal_expansion_law"]}},
+              {"properties": {"thermal_expansion_law": {"const": "constant"}}, "required": ["thermal_expansion_law"]}
+            ]
+          },
+          "then": {"properties": {"parameters": {"properties": {"alpha1": {"const": 0}}}}}
+        },
+        {
+          "if": {
+            "properties": {"reference_volume_law": {"const": "linear_temperature"}},
+            "required": ["reference_volume_law"]
+          },
+          "then": {
+            "properties": {
+              "thermal_expansion_law": {"const": "constant"},
+              "parameters": {"properties": {"alpha1": {"const": 0}}}
+            }
+          }
+        }
+      ]
+    },
+    "parameter_errors": {
+      "type": "object",
+      "additionalProperties": {"$ref": "#/$defs/nullable_number"}
+    },
+    "range": {
+      "type": "array",
+      "prefixItems": [{"type": "number"}, {"type": "number"}],
+      "minItems": 2,
+      "maxItems": 2
+    },
+    "validity": {
+      "type": "object",
+      "properties": {
+        "pressure_gpa": {"$ref": "#/$defs/range"},
+        "temperature_k": {"$ref": "#/$defs/range"},
+        "volume_ratio": {"$ref": "#/$defs/range"},
+        "notes": {"type": "array", "items": {"type": "string"}}
+      },
+      "additionalProperties": false
+    },
+    "volume_metadata": {
+      "type": "object",
+      "properties": {
+        "reference_value": {"type": "number", "exclusiveMinimum": 0},
+        "public_to_model_scale": {"type": "number", "exclusiveMinimum": 0},
+        "model_unit": {"type": "string"}
+      },
+      "additionalProperties": false
+    },
+    "parameter_covariance": {
+      "oneOf": [
+        {"type": "null"},
+        {
+          "type": "object",
+          "required": ["matrix", "parameter_order"],
+          "properties": {
+            "matrix": {
+              "type": "array",
+              "minItems": 1,
+              "items": {
+                "type": "array",
+                "minItems": 1,
+                "items": {"type": "number"}
+              }
+            },
+            "parameter_order": {
+              "type": "array",
+              "minItems": 1,
+              "items": {"type": "string", "minLength": 1}
+            }
+          },
+          "additionalProperties": false
+        }
+      ]
+    },
+    "scientific_validation": {
+      "type": "object",
+      "required": ["status"],
+      "properties": {
+        "status": {
+          "enum": ["primary_source_validated", "pending_primary_source_check", "deferred"]
+        },
+        "note": {"type": "string"},
+        "migration_source": {"type": "object"}
+      },
+      "additionalProperties": true
+    },
+    "eos_record": {
+      "type": "object",
+      "required": [
+        "label",
+        "identifier",
+        "reference",
+        "eos",
+        "parameter_errors",
+        "fixed_parameters",
+        "scientific_validation"
+      ],
+      "properties": {
+        "identifier": {"$ref": "#/$defs/identifier"},
+        "label": {"type": "string"},
+        "reference": {"$ref": "#/$defs/reference"},
+        "default": {"type": "boolean"},
+        "eos": {"$ref": "#/$defs/equation"},
+        "parameter_errors": {"$ref": "#/$defs/parameter_errors"},
+        "parameter_error_confidence": {
+          "type": ["number", "null"],
+          "exclusiveMinimum": 0,
+          "exclusiveMaximum": 1,
+          "description": "Two-sided confidence level of reported parameter-error half-widths. Null means the values are standard errors or the source convention is otherwise recorded in notes."
+        },
+        "fixed_parameters": {
+          "type": "array",
+          "items": {"type": "string"}
+        },
+        "experimental_pressure_range_gpa": {"$ref": "#/$defs/range"},
+        "pressure_range_status": {
+          "enum": ["reported_exactly", "reported_qualitatively", "theoretical", "reference_parameterization"]
+        },
+        "experimental_temperature_range_k": {"$ref": "#/$defs/range"},
+        "thermal": {"$ref": "#/$defs/thermal"},
+        "temperature_ref": {"type": "number"},
+        "volume": {"$ref": "#/$defs/volume_metadata"},
+        "validity": {"$ref": "#/$defs/validity"},
+        "parameter_provenance": {"type": "object"},
+        "source_lineage": {
+          "type": "array",
+          "description": "Ordered scientific-fit, parameter-table, implementation, correction, and experimental-context sources contributing to a composite record.",
+          "items": {
+            "type": "object",
+            "required": ["role", "citation"],
+            "properties": {
+              "role": {"type": "string"},
+              "citation": {"type": "string"},
+              "doi": {"type": "string"}
+            },
+            "additionalProperties": true
+          }
+        },
+        "parameter_covariance": {"$ref": "#/$defs/parameter_covariance"},
+        "scientific_validation": {"$ref": "#/$defs/scientific_validation"},
+        "notes": {"type": "string"}
+      },
+      "additionalProperties": true
+    }
+  }
+}

peritheos/data/materials/DIOPTAS_LICENSE.txt

@@ -0,0 +1,24 @@
+MIT License
+
+Copyright (c) 2014-2019 GSECARS, University of Chicago, USA
+Copyright (c) 2015-2018 Institute for Geology and Mineralogy, University of Cologne, Germany
+Copyright (c) 2019-2020 DESY, Hamburg, Germany
+Copyright (c) 2021-2026 Clemens Prescher
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

peritheos/data/materials/README.md

@@ -0,0 +1,101 @@
+# Bundled material library
+
+This directory contains 115 curated materials with EOS records from the
+120-material, 147-EOS-record Dioptas 0.10.0 database, tag commit
+`5a8bfd81d10bfab3499039603380aae34576d60a`. Dioptas is distributed under the
+MIT License. Its project source is <https://github.com/Dioptas/Dioptas>.
+
+The migration preserves supported Dioptas crystallographic and EOS data and adds
+stable identifiers plus explicit migration provenance. It does **not** make
+Dioptas the scientific authority for an EOS record. The primary-source audit
+dated 2026-09-01 classifies all 147 bundled records as
+`primary_source_validated`. No bundled record remains pending or deferred. The complete
+machine-readable ledger is `../primary-source-audit.json`.
+
+The three additional records are native to Peritheos and therefore have no
+invented Dioptas migration provenance: the primary-sourced staged aragonite BM2
+P-V-T parameterization from Martinez et al. (1996), the Dewaele et al. (2012)
+B2-KCl P-V-T pressure calibration, and the complete Benedict et al. (2014)
+diamond double-Debye Helmholtz model. The KCl record is the preferred
+`kcl.eosmat` record and
+keeps its measured 298 K range distinct from its molecular-dynamics thermal
+extension. The Martinez staged result uses its exact Equation (3) direct-linear
+reference-volume law. The paper's separate global thermal BM3 entry is excluded
+because its fitted reference volume is omitted and the remaining coefficients
+do not reproduce the printed dataset under the documented equations.
+
+The final full-text audit resolved the earlier CsCl, magnetite, Li, majorite,
+MW60, NiS, phase-D, cubic-SnO2, and SrO blockers. Phase D is intentionally two
+EOS records because the primary paper reports distinct AntA and AntB ambient
+volumes. The lithium fit is explicitly labeled as one empirical Vinet curve
+spanning bcc and fcc observations. The cubic SnO2 records expose only the
+published 300 K reference isotherm; a separate single-pressure expansivity is
+not silently promoted to a complete thermal EOS.
+
+Primary review also consolidated duplicate majorite cards and removed two
+records whose cited sources do not define the migrated EOS: the Fei-labeled
+FeO static BM3 and the Hixson--Fritz tungsten BM3 reduction. The corrected
+InN entry follows Muñoz and Kunc's theoretical Murnaghan fit. The Campbell
+B2-KCl entry is explicitly labeled as a Campbell-ratio/Dewaele-B1-volume
+composite, including the limited uncertainty propagation that combination
+permits.
+
+All eleven Sokolova marker records distinguish scientific-fit provenance from
+software lineage. Sokolova et al. (2013), Tables 1 and 4, supply the reference
+inputs and final cross-calibrated coefficients. Dorogokupets et al. (2012) is
+the preceding fit source for diamond and the nine metals; Dorogokupets (2010)
+is the earlier MgO source. Sokolova et al. (2016) supplies the Excel/VBA
+implementation, conventions, corrected equations, and the implemented MgO
+anharmonic-coefficient correction. Each `.eosmat` record stores these roles in
+`source_lineage`. Its identifier uses `_sokolova_2013` for the scientific fit
+year; the former workbook-year `_sokolova_2016` identifier is not retained.
+
+Only validated records are executable by default. Deferred records remain in
+the files so Dioptas and other consumers can preserve the catalog without
+silently converting inherited values into Peritheos-endorsed pressure scales.
+
+The Fei et al. (2007) Au and Ne Debye-temperature laws are a documented
+exception to byte-for-byte preservation. They are corrected from generic
+implicit integrated behavior to `MieGruneisenDebye` with
+`debye_temperature_law: variable_exponent`, based on equation 3 and the
+definition immediately following it. Each affected record retains the source
+value and primary-source location under `migration_corrections`. The audit also
+restores the published `V0 = 35.12(2) angstrom^3` uncertainty for the Hanfland
+graphite record and records, without hiding, the conflicting BM2/BM3 wording
+in the Somayazulu B4C article. The Hazen--Finger zircon record is corrected
+from BM2 to its published BM3 parameters with fixed `K0' = 6.5`. It also
+restores model-required `n`/`Z` values
+for Sokolova records, `n` for the Sun silica Debye records, and `Tr` for the
+Bezacier ice records, each with field-level `audit_corrections` provenance.
+The ten Shen--Smith (2026) Cu-anchored 300 K Vinet fits are validated directly
+against Equation (4), Tables I--II, and the phase-specific range discussion in
+the supplied version of record. Their printed `K0` and `K0'` errors are stored,
+but no confidence level or covariance is inferred because the paper states
+neither.
+
+The Dioptas-facing thermal type `AlphaKT` is preserved for interchange, while
+its canonical mechanism identifier is `thermal_reference_state`. Peritheos
+evaluates validated instances with `ThermalReferenceStateEOS` rather than
+making the source/application label part of the public equation name.
+The corrected Anderson Au record instead uses the format-3 extension
+`LogVolumeThermalPressure` / `log_volume_thermal_pressure`. Older consumers
+must preserve this unknown component rather than evaluating it as `AlphaKT`;
+the latter is a different equation.
+
+Four Dioptas structure-only entries (`fe_fcc`, `fes_iii`, `nitrogen_epsilon`,
+and `o8`) are intentionally not bundled because they contain no EOS record.
+The `.eosmat` schema still permits an empty `eos_records` array for
+application-created structure-only documents.
+
+The `.eosmat` documents use the Peritheos-owned format version 3. Their
+material, structure, and record layout is an additive evolution of the Dioptas
+0.10.0 format-2 layout, so Dioptas 0.10.0 can read and preserve them. A future
+Dioptas writer must preserve the version-3 top-level fields for a lossless
+round trip and honor the variable-exponent law before numerically
+evaluating the corrected Fei records. In the shared schema, an omitted
+`debye_temperature_law` means `integrated_gruneisen`.
+An omitted `thermal_expansion_law` means `constant`; the explicit
+`linear_temperature` value requires `alpha1` and integrates
+`alpha(T)=alpha0+alpha1*T`. An omitted `reference_volume_law` means
+`integrated_expansivity`; `linear_temperature` instead applies the direct
+relation `V0(T)=V0(Tr)*[1+alpha0*(T-Tr)]` used by the staged aragonite record.

peritheos/data/materials/__init__.py

@@ -0,0 +1 @@
+"""Bundled `.eosmat` material library."""