peritheos 0.4.0__tar.gz → 0.6.0__tar.gz

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peritheos-0.6.0/Cargo.toml

@@ -0,0 +1,20 @@
+[workspace]
+members = ["crates/peritheos-core", "crates/peritheos-fit", "crates/peritheos-python"]
+resolver = "2"
+
+[workspace.package]
+version = "0.6.0"
+edition = "2021"
+rust-version = "1.83"
+authors = ["Clemens Prescher <clemens.prescher@gmail.com>"]
+license = "MIT"
+repository = "https://github.com/CPrescher/peritheos"
+keywords = ["equation-of-state", "high-pressure", "thermodynamics"]
+categories = ["science"]
+
+[workspace.lints.rust]
+unsafe_code = "forbid"
+
+[workspace.lints.clippy]
+all = "warn"
+pedantic = "warn"

{peritheos-0.4.0/peritheos.egg-info → peritheos-0.6.0}/PKG-INFO

@@ -1,15 +1,6 @@
 Metadata-Version: 2.4
 Name: peritheos
-Version: 0.4.0
-Summary: A library for thermodynamic equations of state calculations
-Author-email: Clemens Prescher <clemens.prescher@gmail.com>
-License-Expression: MIT
-Project-URL: Homepage, https://github.com/cprescher/peritheos
-Project-URL: Documentation, https://peritheos.readthedocs.io/
-Project-URL: Source, https://github.com/cprescher/peritheos
-Project-URL: Bug Tracker, https://github.com/cprescher/peritheos/issues
-Project-URL: Changelog, https://github.com/cprescher/peritheos/blob/main/CHANGELOG.md
-Keywords: equation-of-state,high-pressure,thermodynamics
+Version: 0.6.0
 Classifier: Development Status :: 4 - Beta
 Classifier: Intended Audience :: Science/Research
 Classifier: Programming Language :: Python :: 3
@@ -19,19 +10,30 @@ Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Programming Language :: Python :: 3.14
-Classifier: Operating System :: OS Independent
 Classifier: Topic :: Scientific/Engineering :: Physics
-Requires-Python: >=3.9
-Description-Content-Type: text/markdown
-License-File: LICENSE
 Requires-Dist: numpy>=1.21.0
-Requires-Dist: scipy>=1.7.0
-Dynamic: license-file
+Requires-Dist: scipy>=1.9.3
+License-File: LICENSE
+Summary: A library for thermodynamic equations of state calculations
+Keywords: equation-of-state,high-pressure,thermodynamics
+Author-email: Clemens Prescher <clemens.prescher@gmail.com>
+License-Expression: MIT
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
+Project-URL: Bug Tracker, https://github.com/cprescher/peritheos/issues
+Project-URL: Changelog, https://github.com/cprescher/peritheos/blob/main/CHANGELOG.md
+Project-URL: Documentation, https://peritheos.readthedocs.io/
+Project-URL: Homepage, https://github.com/cprescher/peritheos
+Project-URL: Source, https://github.com/cprescher/peritheos
 
 # Peritheos
 
 A Python library for thermodynamic equations of state calculations for solid materials.
 
+Built-in EOS evaluation, inversion, bounded robust fitting, and uncertainty
+statistics are implemented in Rust and exposed through the unchanged Python API.
+NumPy broadcasting and user-defined `EosBase` subclasses remain supported.
+
 Full model, fitting, units, and development documentation is available at
 [peritheos.readthedocs.io](https://peritheos.readthedocs.io/).
 Release history is recorded in the [changelog](CHANGELOG.md).
@@ -48,14 +50,21 @@ Release history is recorded in the [changelog](CHANGELOG.md).
 - Thermal equations of state (EOS) implementations
   - Mie-Gruneisen-Debye
   - Mie-Gruneisen-Einstein
+  - Linear thermal pressure
   - Holland-Powell thermal modified Tait
-  - Sokolova 2016, including its complete thermal-pressure parameter set
+  - Multi-oscillator Gruneisen thermal pressure
 - P-V and P-V-T parameter fitting with covariance and diagnostics
 - Joint reference-isotherm and thermal fitting with cross-covariance
 - Correlated observation errors and robust least-squares losses
 - Reproducible fit summaries and versioned JSON export
 - EOS prediction uncertainty from fitted covariance or published parameter errors
 - Thermoelastic derivatives, heat capacities, and vibrational potentials
+- Versioned material and EOS-record catalog with explicit literature provenance,
+  validity envelopes, inversion, and measurement/parameter uncertainty
+- A Peritheos-owned `.eosmat` schema and 115-material/146-record EOS library with optional
+  diffraction structure, stable identifiers, and Dioptas 0.10 storage-read
+  compatibility
+- Native wheels for supported CPython releases on Linux, macOS, and Windows
 
 ## Unit conventions
 
@@ -63,8 +72,10 @@ Release history is recorded in the [changelog](CHANGELOG.md).
 - Temperatures are in K.
 - Birch-Murnaghan, Murnaghan, modified Tait, and Vinet accept any consistent
   volume unit.
-- Holzapfel and all thermal EOS implementations require molar volume in
+- Holzapfel and energy-based thermal EOS implementations require molar volume in
   J bar^-1 mol^-1, which is equivalent to cm^3/mol divided by 10.
+- The volume-independent linear thermal-pressure correction uses the same
+  volume convention as its reference isotherm.
 
 ## Installation
 
@@ -80,6 +91,40 @@ pip install git+https://github.com/CPrescher/peritheos.git
 
 ## Usage
 
+### Materials and EOS records
+
+Materials group one or more literature-specific EOS records. The calculation
+API uses GPa, K, and conventional unit-cell volumes in angstrom cubed. Each EOS
+record carries its primary reference, parameter provenance, validity range, and
+uncertainty assumptions.
+
+```python
+from peritheos import get_material
+
+mgo = get_material("mgo_b1")
+tange = mgo.get_eos_record("mgo_b1_tange_2009_vinet")
+pressure = tange.pressure(volume=60.0, temperature=2000.0)
+recovered_volume = tange.volume(pressure, temperature=2000.0)
+
+prediction = tange.pressure_with_uncertainty(
+    volume=60.0,
+    temperature=2000.0,
+    volume_sigma=0.02,
+    temperature_sigma=20.0,
+)
+
+# Sokolova markers use the same cell-volume API although their composed EOS
+# works internally with molar volume.
+gold = get_material("au_fcc").get_eos_record("au_fcc_sokolova_2013")
+hot_pressure = gold.pressure(volume=55.0, temperature=2000.0)
+```
+
+See [Pressure standards](docs/pressure-standards.md) for EOS records commonly
+used in that application, and [Dioptas and `.eosmat`](docs/dioptas-integration.md)
+for the shared material library. The [`.eosmat` schema reference](docs/eosmat-schema.md)
+defines its fields, equation discriminators, defaults, units, and compatibility
+rules.
+
 ### Room-temperature equations of state
 
 Third-order Birch-Murnaghan equation of state:
@@ -124,13 +169,31 @@ eos = MieGruneisenDebye(
 
 pressure = eos.pressure(V=0.9, T=2000.0)
 volume = eos.volume(P=pressure, T=2000.0)
+temperature = eos.temperature(P=pressure, V=0.9)
+
+# Infer temperature from volumes measured before and during DAC heating.
+ambient_volume = 0.80000
+heated_volume = 0.80001
+temperature_with_dac = eos.temperature_from_volumes(
+    V_ambient=ambient_volume,
+    V_heated=heated_volume,
+    f_dac=0.25,
+)
+ambient_pressure = eos.rt_eos.pressure(ambient_volume)
+heated_pressure = ambient_pressure + 0.25 * eos.thermal_pressure(
+    heated_volume, temperature_with_dac
+)
 ```
 
-Diamond thermal equation of state from sokolova et al. 2016
+The two-volume method uses the empirical `f_dac * thermal_pressure` confinement
+increment and requires `0 <= f_dac < 1`; report and sensitivity-test the assumed
+fraction.
+
+Multi-oscillator thermal EOS with a freely chosen reference isotherm
 
 ```python
 from peritheos.eos.rt.holzapfel import Holzapfel
-from peritheos.eos.thermal.sokolova2016 import Sokolova2016
+from peritheos.eos.thermal import MultiOscillatorGruneisenThermalEOS
 
 # Diamond parameters from Sokolova et al. 2016.
 # The thermal model requires molar volume in J bar^-1 (= [cm^3/mol] / 10),
@@ -138,10 +201,10 @@ from peritheos.eos.thermal.sokolova2016 import Sokolova2016
 V0 = 0.3414
 K0 = 441.5
 K0_prime = 3.9  # pressure derivative of bulk modulus at reference volume
-QE1o = 684  # first Einstein characteristic temperature
-mE1 = 0.564  # first Einstein number
-QE2o = 1561  # second Einstein characteristic temperature
-mE2 = 2.436  # second Einstein number
+QE1o = 1561  # first Einstein characteristic temperature
+mE1 = 2.436  # first Einstein number
+QE2o = 684  # second Einstein characteristic temperature
+mE2 = 0.564  # second Einstein number
 delta = -0.506  # additive normalizing constant for the Gruneisen parameter
 t = 1.085  # generalized Gruneisen parameter
 a_0 = 0  # intrinsic anharmonicity parameter
@@ -156,8 +219,8 @@ Tr = 298.15  # in K - Reference temperature
 # Initialize the Holzapfel EOS
 holzapfel = Holzapfel(V0=V0, K0=K0, K0_prime=K0_prime, n=n, Z=z)
 
-# Initialize the Sokolova 2016 EOS
-sokolova = Sokolova2016(
+# Compose the thermal correction with the source's Holzapfel isotherm.
+eos = MultiOscillatorGruneisenThermalEOS(
     rt_eos=holzapfel,
     Tr=Tr,
     QE1o=QE1o,
@@ -170,25 +233,34 @@ sokolova = Sokolova2016(
     m=m,
     g=g,
     e_0=e_0,
+    n=n,
 )
 
 # Calculate the thermal pressure at a given volume and temperature
 V = V0 * 0.8
 T = 3000  # in K
-thermal_pressure = sokolova.thermal_pressure(V, T)
+thermal_pressure = eos.thermal_pressure(V, T)
 rt_pressure = holzapfel.pressure(V)
-pressure = sokolova.pressure(V, T)
-recovered_volume = sokolova.volume(pressure, T)
+pressure = eos.pressure(V, T)
+recovered_volume = eos.volume(pressure, T)
+recovered_temperature = eos.temperature(pressure, V)
 
 print(f"Thermal pressure: {thermal_pressure} GPa")
 print(f"RT pressure: {rt_pressure} GPa")
 print(f"Total pressure: {pressure} GPa")
 print(f"Recovered volume: {recovered_volume} J bar^-1")
+print(f"Recovered temperature: {recovered_temperature} K")
 ```
 
+The equation class is named for its mechanism, not a paper. The validated
+Sokolova et al. parameterizations remain available through author/year catalog
+identifiers such as `diamond_sokolova_2013`; replacing the reference isotherm
+creates a new user-composed model and does not inherit that validation claim.
+
 ## Citation and support
 
 Use the repository's `CITATION.cff` to cite Peritheos and cite the original
 publication for each EOS used. Reproducible bugs and numerical discrepancies
 can be reported through [GitHub Issues](https://github.com/CPrescher/peritheos/issues).
 See [SUPPORT.md](SUPPORT.md) for the information needed to investigate a result.
+