BurnMan 3.0: a thermodynamic and geophysics toolkit for the Earth and planetary sciences¶
BurnMan is a Python library for computing the thermodynamic and thermoelastic properties of geological materials from simple mineral endmembers to complex multilayered planetary interiors.
BurnMan is released under the GNU GPL v2 or newer. It relies heavily on numpy, scipy, and matplotlib.
Homepage: https://geodynamics.github.io/burnman/
Documentation: http://burnman.readthedocs.io
Source code: https://github.com/geodynamics/burnman
If you haven’t yet installed BurnMan, you can go straight to Requirements for detailed instructions. After that, you might want to try out The BurnMan Tutorials or the other Examples. Finally, and most importantly, have fun!
Citing BurnMan¶
If you use BurnMan in your work, we ask that you cite the following publications:
Myhill, R., Cottaar, S., Heister, T., Rose, I., Unterborn, C., Dannberg, J. and Gassmoeller, R. (2023). BurnMan - a Python toolkit for planetary geophysics, geochemistry and thermodynamics. Journal of Open Source Software. (https://doi.org/10.21105/joss.05389)
Myhill, R., Cottaar, S., Heister, T., Rose, I., Unterborn, C., Dannberg, J., Gassmoeller, R. and Farla, R. (2024): BurnMan v2.1.0 [Software]. Computational Infrastructure for Geodynamics. Zenodo. (https://doi.org/10.5281/zenodo.14238360)
Cottaar S., Heister, T., Rose, I., and Unterborn, C. (2014). BurnMan: A lower mantle mineral physics toolkit, Geochemistry, Geophysics, and Geosystems, 15(4), 1164-1179 (https://doi.org/10.1002/2013GC005122)
Contributing to BurnMan¶
If you would like to contribute bug fixes, new functions or new modules to the existing codebase, please contact us at info@burnman.org or make a pull request at https://github.com/geodynamics/burnman.
BurnMan also includes a contrib directory that contains python and ipython scripts used to reproduce published results. We welcome the submission of new contributions to this directory. As with the contribution of code, please contact us at info@burnman.org or make a pull request at https://github.com/geodynamics/burnman.
Acknowledgement and Support¶
This project was initiated at, and follow-up research support was received through, Cooperative Institute of Deep Earth Research, CIDER (NSF FESD grant 1135452) – see www.deep-earth.org
We thank all the members of the CIDER Mg/Si team for their input: Valentina Magni, Yu Huang, JiaChao Liu, Marc Hirschmann, and Barbara Romanowicz. We also thank Lars Stixrude for providing benchmarking calculations and Zack Geballe, Motohiko Murakami, Bill McDonough, Quentin Williams, Wendy Panero, and Wolfgang Bangerth for helpful discussions.
We thank CIG (www.geodynamics.org) for support and accepting our donation of BurnMan as an official project.
- Introducing BurnMan 3.0
- The BurnMan Tutorials
- Materials
- Material Base Class
- Mineral Classes
- Mineral Base Class
- Combined Mineral Class
- Equations of State for Minerals
- Mineral Property Modifiers
- Landau tricritical model (Putnis, 1992) (available as landau)
- Landau tricritical model (Stixrude and Lithgow-Bertelloni, 2022) (available as landau_slb_2022)
- Landau tricritical model (Holland and Powell, 1998) (available as landau_hp)
- Linear in P and T (available as linear)
- Bragg-Williams model (available as bragg_williams)
- Magnetic ordering (Chin et al., 1987) (available as magnetic_chs)
- Debye model excess (Helmholtz) (available as debye)
- Debye model excess (internal energy) (available as debye_delta)
- Einstein model excess (Helmholtz) (available as einstein)
- Einstein model excess (internal energy) (available as einstein_delta)
- Solutions
- Elastic Solution Class
- Composite Class
- PerpleX Class
- Anisotropic Materials
- Relaxed Material Classes
- Averaging Schemes
- Mineral Datasets
- Calibrants
- Seismic Models
- Geotherms
- Composition Class
- Layers and Planets
- Material Polytopes
- Fitting Model Parameters to Data
- Equilibration
- Thermobarometry
- Tools
- Utility Functions
- Examples
- Autogenerated Full API
- Materials
- Perple_X Class
PerplexMaterialPerplexMaterial.namePerplexMaterial.set_state()PerplexMaterial.molar_volumePerplexMaterial.molar_enthalpyPerplexMaterial.molar_entropyPerplexMaterial.isothermal_bulk_modulus_reussPerplexMaterial.isentropic_bulk_modulus_reussPerplexMaterial.molar_heat_capacity_pPerplexMaterial.thermal_expansivityPerplexMaterial.shear_modulusPerplexMaterial.p_wave_velocityPerplexMaterial.bulk_sound_velocityPerplexMaterial.shear_wave_velocityPerplexMaterial.molar_gibbsPerplexMaterial.molar_massPerplexMaterial.densityPerplexMaterial.molar_internal_energyPerplexMaterial.molar_helmholtzPerplexMaterial.isothermal_compressibility_reussPerplexMaterial.isentropic_compressibility_reussPerplexMaterial.molar_heat_capacity_vPerplexMaterial.grueneisen_parameterPerplexMaterial.C_pPerplexMaterial.C_vPerplexMaterial.GPerplexMaterial.G_effPerplexMaterial.HPerplexMaterial.K_SPerplexMaterial.K_TPerplexMaterial.K_effPerplexMaterial.PPerplexMaterial.SPerplexMaterial.TPerplexMaterial.VPerplexMaterial.alphaPerplexMaterial.beta_SPerplexMaterial.beta_TPerplexMaterial.copy()PerplexMaterial.debug_print()PerplexMaterial.effective_isentropic_bulk_modulusPerplexMaterial.effective_shear_modulusPerplexMaterial.enthalpyPerplexMaterial.entropyPerplexMaterial.evaluate()PerplexMaterial.evaluate_with_volumes()PerplexMaterial.gibbsPerplexMaterial.grPerplexMaterial.heat_capacity_pPerplexMaterial.heat_capacity_vPerplexMaterial.helmholtzPerplexMaterial.internal_energyPerplexMaterial.isentropic_thermal_gradientPerplexMaterial.massPerplexMaterial.number_of_molesPerplexMaterial.pressurePerplexMaterial.print_minerals_of_current_state()PerplexMaterial.reset()PerplexMaterial.rhoPerplexMaterial.set_method()PerplexMaterial.set_state_with_volume()PerplexMaterial.temperaturePerplexMaterial.to_string()PerplexMaterial.unroll()PerplexMaterial.v_pPerplexMaterial.v_phiPerplexMaterial.v_sPerplexMaterial.volume
- Minerals
MineralMineral.nameMineral.set_method()Mineral.to_string()Mineral.debug_print()Mineral.unroll()Mineral.set_state()Mineral.set_state_with_volume()Mineral.molar_gibbsMineral.molar_volumeMineral.molar_entropyMineral.isothermal_bulk_modulus_reussMineral.molar_heat_capacity_pMineral.thermal_expansivityMineral.shear_modulusMineral.formulaMineral.molar_massMineral.densityMineral.molar_internal_energyMineral.molar_helmholtzMineral.molar_enthalpyMineral.isentropic_bulk_modulus_reussMineral.isothermal_compressibility_reussMineral.isentropic_compressibility_reussMineral.p_wave_velocityMineral.bulk_sound_velocityMineral.shear_wave_velocityMineral.grueneisen_parameterMineral.C_pMineral.C_vMineral.GMineral.G_effMineral.HMineral.K_SMineral.K_TMineral.K_effMineral.PMineral.SMineral.TMineral.VMineral.alphaMineral.beta_SMineral.beta_TMineral.copy()Mineral.effective_isentropic_bulk_modulusMineral.effective_shear_modulusMineral.enthalpyMineral.entropyMineral.evaluate()Mineral.evaluate_with_volumes()Mineral.gibbsMineral.grMineral.heat_capacity_pMineral.heat_capacity_vMineral.helmholtzMineral.internal_energyMineral.massMineral.molar_heat_capacity_vMineral.number_of_molesMineral.pressureMineral.print_minerals_of_current_state()Mineral.reset()Mineral.rhoMineral.temperatureMineral.v_pMineral.v_phiMineral.v_sMineral.volumeMineral.isentropic_thermal_gradient
CombinedMineralCombinedMineral.set_state()CombinedMineral.molar_gibbsCombinedMineral.molar_volumeCombinedMineral.molar_entropyCombinedMineral.isothermal_bulk_modulus_reussCombinedMineral.shear_modulusCombinedMineral.thermal_expansivityCombinedMineral.molar_heat_capacity_pCombinedMineral.molar_massCombinedMineral.formulaCombinedMineral.densityCombinedMineral.molar_internal_energyCombinedMineral.molar_helmholtzCombinedMineral.molar_enthalpyCombinedMineral.isentropic_bulk_modulus_reussCombinedMineral.isothermal_compressibility_reussCombinedMineral.isentropic_compressibility_reussCombinedMineral.p_wave_velocityCombinedMineral.bulk_sound_velocityCombinedMineral.shear_wave_velocityCombinedMineral.grueneisen_parameterCombinedMineral.molar_heat_capacity_vCombinedMineral.C_pCombinedMineral.C_vCombinedMineral.GCombinedMineral.G_effCombinedMineral.HCombinedMineral.K_SCombinedMineral.K_TCombinedMineral.K_effCombinedMineral.PCombinedMineral.SCombinedMineral.TCombinedMineral.VCombinedMineral.alphaCombinedMineral.beta_SCombinedMineral.beta_TCombinedMineral.copy()CombinedMineral.debug_print()CombinedMineral.effective_isentropic_bulk_modulusCombinedMineral.effective_shear_modulusCombinedMineral.enthalpyCombinedMineral.entropyCombinedMineral.evaluate()CombinedMineral.evaluate_with_volumes()CombinedMineral.gibbsCombinedMineral.grCombinedMineral.heat_capacity_pCombinedMineral.heat_capacity_vCombinedMineral.helmholtzCombinedMineral.internal_energyCombinedMineral.isentropic_thermal_gradientCombinedMineral.massCombinedMineral.nameCombinedMineral.number_of_molesCombinedMineral.pressureCombinedMineral.print_minerals_of_current_state()CombinedMineral.reset()CombinedMineral.rhoCombinedMineral.set_method()CombinedMineral.set_state_with_volume()CombinedMineral.temperatureCombinedMineral.to_string()CombinedMineral.unroll()CombinedMineral.v_pCombinedMineral.v_phiCombinedMineral.v_sCombinedMineral.volume
- Solutions
SolutionSolution.nameSolution.endmembersSolution.set_composition()Solution.set_method()Solution.set_state()Solution.formulaSolution.site_occupanciesSolution.site_formula()Solution.activitiesSolution.activity_coefficientsSolution.molar_internal_energySolution.excess_partial_gibbsSolution.excess_partial_volumesSolution.excess_partial_entropiesSolution.partial_gibbsSolution.partial_volumesSolution.partial_entropiesSolution.excess_gibbsSolution.gibbs_hessianSolution.entropy_hessianSolution.volume_hessianSolution.molar_gibbsSolution.molar_helmholtzSolution.molar_massSolution.excess_volumeSolution.molar_volumeSolution.densitySolution.excess_entropySolution.molar_entropySolution.excess_enthalpySolution.molar_enthalpySolution.isothermal_bulk_modulus_reussSolution.isentropic_bulk_modulus_reussSolution.isothermal_compressibility_reussSolution.isentropic_compressibility_reussSolution.shear_modulusSolution.p_wave_velocitySolution.bulk_sound_velocitySolution.shear_wave_velocitySolution.grueneisen_parameterSolution.thermal_expansivitySolution.molar_heat_capacity_vSolution.molar_heat_capacity_pSolution.stoichiometric_matrixSolution.stoichiometric_arraySolution.reaction_basisSolution.n_reactionsSolution.compositional_basisSolution.independent_element_indicesSolution.dependent_element_indicesSolution.compositional_null_basisSolution.endmember_formulaeSolution.endmember_namesSolution.n_endmembersSolution.elementsSolution.C_pSolution.C_vSolution.GSolution.G_effSolution.HSolution.K_SSolution.K_TSolution.K_effSolution.PSolution.SSolution.TSolution.VSolution.alphaSolution.beta_SSolution.beta_TSolution.copy()Solution.debug_print()Solution.effective_isentropic_bulk_modulusSolution.effective_shear_modulusSolution.enthalpySolution.entropySolution.evaluate()Solution.evaluate_with_volumes()Solution.gibbsSolution.grSolution.heat_capacity_pSolution.heat_capacity_vSolution.helmholtzSolution.internal_energySolution.isentropic_thermal_gradientSolution.massSolution.number_of_molesSolution.pressureSolution.print_minerals_of_current_state()Solution.reset()Solution.rhoSolution.set_state_with_volume()Solution.temperatureSolution.to_string()Solution.unroll()Solution.v_pSolution.v_phiSolution.v_sSolution.volume
SolidSolutionElasticSolutionElasticSolution.nameElasticSolution.endmembersElasticSolution.set_composition()ElasticSolution.set_method()ElasticSolution.set_state()ElasticSolution.formulaElasticSolution.activitiesElasticSolution.activity_coefficientsElasticSolution.molar_internal_energyElasticSolution.partial_gibbsElasticSolution.partial_volumesElasticSolution.partial_entropiesElasticSolution.gibbs_hessianElasticSolution.molar_helmholtzElasticSolution.molar_gibbsElasticSolution.molar_massElasticSolution.excess_pressureElasticSolution.molar_volumeElasticSolution.densityElasticSolution.excess_entropyElasticSolution.molar_entropyElasticSolution.excess_enthalpyElasticSolution.molar_enthalpyElasticSolution.isothermal_bulk_modulus_reussElasticSolution.isentropic_bulk_modulus_reussElasticSolution.isothermal_compressibility_reussElasticSolution.isentropic_compressibility_reussElasticSolution.shear_modulusElasticSolution.p_wave_velocityElasticSolution.bulk_sound_velocityElasticSolution.shear_wave_velocityElasticSolution.grueneisen_parameterElasticSolution.thermal_expansivityElasticSolution.molar_heat_capacity_vElasticSolution.molar_heat_capacity_pElasticSolution.stoichiometric_matrixElasticSolution.stoichiometric_arrayElasticSolution.reaction_basisElasticSolution.n_reactionsElasticSolution.independent_element_indicesElasticSolution.dependent_element_indicesElasticSolution.compositional_null_basisElasticSolution.endmember_formulaeElasticSolution.endmember_namesElasticSolution.n_endmembersElasticSolution.elementsElasticSolution.C_pElasticSolution.C_vElasticSolution.GElasticSolution.G_effElasticSolution.HElasticSolution.K_SElasticSolution.K_TElasticSolution.K_effElasticSolution.PElasticSolution.SElasticSolution.TElasticSolution.VElasticSolution.alphaElasticSolution.beta_SElasticSolution.beta_TElasticSolution.copy()ElasticSolution.debug_print()ElasticSolution.effective_isentropic_bulk_modulusElasticSolution.effective_shear_modulusElasticSolution.enthalpyElasticSolution.entropyElasticSolution.evaluate()ElasticSolution.evaluate_with_volumes()ElasticSolution.gibbsElasticSolution.grElasticSolution.heat_capacity_pElasticSolution.heat_capacity_vElasticSolution.helmholtzElasticSolution.internal_energyElasticSolution.isentropic_thermal_gradientElasticSolution.massElasticSolution.number_of_molesElasticSolution.pressureElasticSolution.print_minerals_of_current_state()ElasticSolution.reset()ElasticSolution.rhoElasticSolution.set_state_with_volume()ElasticSolution.temperatureElasticSolution.to_string()ElasticSolution.unroll()ElasticSolution.v_pElasticSolution.v_phiElasticSolution.v_sElasticSolution.volume
ElasticSolidSolution
- Mineral helpers
HelperSpinTransitionHelperSpinTransition.debug_print()HelperSpinTransition.set_state()HelperSpinTransition.C_pHelperSpinTransition.C_vHelperSpinTransition.GHelperSpinTransition.G_effHelperSpinTransition.HHelperSpinTransition.K_SHelperSpinTransition.K_THelperSpinTransition.K_effHelperSpinTransition.PHelperSpinTransition.SHelperSpinTransition.THelperSpinTransition.VHelperSpinTransition.alphaHelperSpinTransition.beta_SHelperSpinTransition.beta_THelperSpinTransition.bulk_sound_velocityHelperSpinTransition.chemical_potential()HelperSpinTransition.compositional_null_basisHelperSpinTransition.copy()HelperSpinTransition.densityHelperSpinTransition.dependent_element_indicesHelperSpinTransition.effective_isentropic_bulk_modulusHelperSpinTransition.effective_shear_modulusHelperSpinTransition.elementsHelperSpinTransition.endmember_formulaeHelperSpinTransition.endmember_namesHelperSpinTransition.endmember_partial_entropiesHelperSpinTransition.endmember_partial_gibbsHelperSpinTransition.endmember_partial_volumesHelperSpinTransition.endmembers_per_phaseHelperSpinTransition.enthalpyHelperSpinTransition.entropyHelperSpinTransition.equilibratedHelperSpinTransition.evaluate()HelperSpinTransition.evaluate_with_volumes()HelperSpinTransition.formulaHelperSpinTransition.gibbsHelperSpinTransition.grHelperSpinTransition.grueneisen_parameterHelperSpinTransition.heat_capacity_pHelperSpinTransition.heat_capacity_vHelperSpinTransition.helmholtzHelperSpinTransition.independent_element_indicesHelperSpinTransition.internal_energyHelperSpinTransition.isentropic_bulk_modulus_reussHelperSpinTransition.isentropic_compressibility_reussHelperSpinTransition.isentropic_thermal_gradientHelperSpinTransition.isothermal_bulk_modulus_reussHelperSpinTransition.isothermal_compressibility_reussHelperSpinTransition.massHelperSpinTransition.molar_enthalpyHelperSpinTransition.molar_entropyHelperSpinTransition.molar_gibbsHelperSpinTransition.molar_heat_capacity_pHelperSpinTransition.molar_heat_capacity_vHelperSpinTransition.molar_helmholtzHelperSpinTransition.molar_internal_energyHelperSpinTransition.molar_massHelperSpinTransition.molar_volumeHelperSpinTransition.n_elementsHelperSpinTransition.n_endmembersHelperSpinTransition.n_reactionsHelperSpinTransition.nameHelperSpinTransition.number_of_molesHelperSpinTransition.p_wave_velocityHelperSpinTransition.phase_massesHelperSpinTransition.phase_volumesHelperSpinTransition.pressureHelperSpinTransition.print_minerals_of_current_state()HelperSpinTransition.reaction_affinitiesHelperSpinTransition.reaction_basisHelperSpinTransition.reaction_basis_as_stringsHelperSpinTransition.reduced_stoichiometric_arrayHelperSpinTransition.reset()HelperSpinTransition.rhoHelperSpinTransition.set_averaging_scheme()HelperSpinTransition.set_components()HelperSpinTransition.set_fractions()HelperSpinTransition.set_method()HelperSpinTransition.set_state_with_volume()HelperSpinTransition.shear_modulusHelperSpinTransition.shear_wave_velocityHelperSpinTransition.stoichiometric_arrayHelperSpinTransition.stoichiometric_matrixHelperSpinTransition.temperatureHelperSpinTransition.thermal_expansivityHelperSpinTransition.to_string()HelperSpinTransition.unroll()HelperSpinTransition.v_pHelperSpinTransition.v_phiHelperSpinTransition.v_sHelperSpinTransition.volume
- Anisotropic materials
AnisotropicMaterialAnisotropicMaterial.isentropic_stiffness_tensorAnisotropicMaterial.full_isentropic_stiffness_tensorAnisotropicMaterial.isentropic_compliance_tensorAnisotropicMaterial.full_isentropic_compliance_tensorAnisotropicMaterial.densityAnisotropicMaterial.isentropic_bulk_modulus_voigtAnisotropicMaterial.isentropic_bulk_modulus_reussAnisotropicMaterial.isentropic_bulk_modulus_vrhAnisotropicMaterial.isentropic_shear_modulus_voigtAnisotropicMaterial.isentropic_shear_modulus_reussAnisotropicMaterial.isentropic_shear_modulus_vrhAnisotropicMaterial.isentropic_universal_elastic_anisotropyAnisotropicMaterial.isentropic_isotropic_poisson_ratioAnisotropicMaterial.christoffel_tensor()AnisotropicMaterial.isentropic_linear_compressibility()AnisotropicMaterial.isentropic_youngs_modulus()AnisotropicMaterial.isentropic_shear_modulus()AnisotropicMaterial.isentropic_poissons_ratio()AnisotropicMaterial.wave_velocities()AnisotropicMaterial.C_pAnisotropicMaterial.C_vAnisotropicMaterial.GAnisotropicMaterial.G_effAnisotropicMaterial.HAnisotropicMaterial.K_SAnisotropicMaterial.K_TAnisotropicMaterial.K_effAnisotropicMaterial.PAnisotropicMaterial.SAnisotropicMaterial.TAnisotropicMaterial.VAnisotropicMaterial.alphaAnisotropicMaterial.beta_SAnisotropicMaterial.beta_TAnisotropicMaterial.bulk_sound_velocityAnisotropicMaterial.copy()AnisotropicMaterial.debug_print()AnisotropicMaterial.effective_isentropic_bulk_modulusAnisotropicMaterial.effective_shear_modulusAnisotropicMaterial.enthalpyAnisotropicMaterial.entropyAnisotropicMaterial.evaluate()AnisotropicMaterial.evaluate_with_volumes()AnisotropicMaterial.gibbsAnisotropicMaterial.grAnisotropicMaterial.grueneisen_parameterAnisotropicMaterial.heat_capacity_pAnisotropicMaterial.heat_capacity_vAnisotropicMaterial.helmholtzAnisotropicMaterial.internal_energyAnisotropicMaterial.isentropic_compressibility_reussAnisotropicMaterial.isentropic_thermal_gradientAnisotropicMaterial.isothermal_bulk_modulus_reussAnisotropicMaterial.isothermal_compressibility_reussAnisotropicMaterial.massAnisotropicMaterial.molar_enthalpyAnisotropicMaterial.molar_entropyAnisotropicMaterial.molar_gibbsAnisotropicMaterial.molar_heat_capacity_pAnisotropicMaterial.molar_heat_capacity_vAnisotropicMaterial.molar_helmholtzAnisotropicMaterial.molar_internal_energyAnisotropicMaterial.molar_massAnisotropicMaterial.molar_volumeAnisotropicMaterial.nameAnisotropicMaterial.number_of_molesAnisotropicMaterial.p_wave_velocityAnisotropicMaterial.pressureAnisotropicMaterial.print_minerals_of_current_state()AnisotropicMaterial.reset()AnisotropicMaterial.rhoAnisotropicMaterial.set_method()AnisotropicMaterial.set_state()AnisotropicMaterial.set_state_with_volume()AnisotropicMaterial.shear_modulusAnisotropicMaterial.shear_wave_velocityAnisotropicMaterial.temperatureAnisotropicMaterial.thermal_expansivityAnisotropicMaterial.to_string()AnisotropicMaterial.unroll()AnisotropicMaterial.v_pAnisotropicMaterial.v_phiAnisotropicMaterial.v_sAnisotropicMaterial.volume
AnisotropicMineralAnisotropicMineral.nameAnisotropicMineral.standard_psi_function()AnisotropicMineral.set_state()AnisotropicMineral.deformation_gradient_tensorAnisotropicMineral.unrotated_cell_vectorsAnisotropicMineral.deformed_coordinate_frameAnisotropicMineral.rotation_matrixAnisotropicMineral.cell_vectorsAnisotropicMineral.cell_parametersAnisotropicMineral.shear_modulusAnisotropicMineral.K_TAnisotropicMineral.isothermal_bulk_modulus_reussAnisotropicMineral.K_SAnisotropicMineral.isentropic_bulk_modulus_reussAnisotropicMineral.beta_SAnisotropicMineral.isothermal_bulk_modulus_voigtAnisotropicMineral.isothermal_compressibility_reussAnisotropicMineral.beta_TAnisotropicMineral.isothermal_compressibility_voigtAnisotropicMineral.isentropic_bulk_modulus_voigtAnisotropicMineral.isentropic_compressibility_reussAnisotropicMineral.isentropic_compressibility_voigtAnisotropicMineral.isothermal_compliance_tensorAnisotropicMineral.thermal_expansivity_tensorAnisotropicMineral.isothermal_stiffness_tensorAnisotropicMineral.full_isothermal_compliance_tensorAnisotropicMineral.full_isothermal_stiffness_tensorAnisotropicMineral.full_isentropic_compliance_tensorAnisotropicMineral.isentropic_compliance_tensorAnisotropicMineral.isentropic_stiffness_tensorAnisotropicMineral.full_isentropic_stiffness_tensorAnisotropicMineral.grueneisen_tensorAnisotropicMineral.molar_heat_capacity_vAnisotropicMineral.grueneisen_parameterAnisotropicMineral.isothermal_compressibility_tensorAnisotropicMineral.C_pAnisotropicMineral.C_vAnisotropicMineral.GAnisotropicMineral.G_effAnisotropicMineral.HAnisotropicMineral.K_effAnisotropicMineral.PAnisotropicMineral.SAnisotropicMineral.TAnisotropicMineral.VAnisotropicMineral.alphaAnisotropicMineral.bulk_sound_velocityAnisotropicMineral.christoffel_tensor()AnisotropicMineral.copy()AnisotropicMineral.debug_print()AnisotropicMineral.densityAnisotropicMineral.effective_isentropic_bulk_modulusAnisotropicMineral.effective_shear_modulusAnisotropicMineral.enthalpyAnisotropicMineral.entropyAnisotropicMineral.evaluate()AnisotropicMineral.evaluate_with_volumes()AnisotropicMineral.formulaAnisotropicMineral.gibbsAnisotropicMineral.grAnisotropicMineral.heat_capacity_pAnisotropicMineral.heat_capacity_vAnisotropicMineral.helmholtzAnisotropicMineral.internal_energyAnisotropicMineral.isentropic_bulk_modulus_vrhAnisotropicMineral.isentropic_compressibility_tensorAnisotropicMineral.isentropic_isotropic_poisson_ratioAnisotropicMineral.isentropic_linear_compressibility()AnisotropicMineral.isentropic_poissons_ratio()AnisotropicMineral.isentropic_shear_modulus()AnisotropicMineral.isentropic_shear_modulus_reussAnisotropicMineral.isentropic_shear_modulus_voigtAnisotropicMineral.isentropic_shear_modulus_vrhAnisotropicMineral.isentropic_thermal_gradientAnisotropicMineral.isentropic_universal_elastic_anisotropyAnisotropicMineral.isentropic_youngs_modulus()AnisotropicMineral.massAnisotropicMineral.molar_enthalpyAnisotropicMineral.molar_entropyAnisotropicMineral.molar_gibbsAnisotropicMineral.molar_heat_capacity_pAnisotropicMineral.molar_helmholtzAnisotropicMineral.molar_internal_energyAnisotropicMineral.molar_massAnisotropicMineral.molar_volumeAnisotropicMineral.number_of_molesAnisotropicMineral.p_wave_velocityAnisotropicMineral.pressureAnisotropicMineral.print_minerals_of_current_state()AnisotropicMineral.reset()AnisotropicMineral.rhoAnisotropicMineral.set_method()AnisotropicMineral.set_state_with_volume()AnisotropicMineral.shear_wave_velocityAnisotropicMineral.temperatureAnisotropicMineral.thermal_expansivityAnisotropicMineral.to_string()AnisotropicMineral.unroll()AnisotropicMineral.v_pAnisotropicMineral.v_phiAnisotropicMineral.v_sAnisotropicMineral.volumeAnisotropicMineral.wave_velocities()AnisotropicMineral.thermal_stress_tensorAnisotropicMineral.molar_isometric_heat_capacityAnisotropicMineral.check_standard_parameters()
cell_parameters_to_vectors()cell_vectors_to_parameters()
- Composites
CompositeComposite.nameComposite.set_fractions()Composite.set_method()Composite.set_averaging_scheme()Composite.set_state()Composite.debug_print()Composite.unroll()Composite.to_string()Composite.phase_volumesComposite.phase_massesComposite.formulaComposite.molar_internal_energyComposite.molar_gibbsComposite.molar_helmholtzComposite.molar_volumeComposite.molar_massComposite.densityComposite.molar_entropyComposite.molar_enthalpyComposite.isothermal_bulk_modulus_reussComposite.thermal_expansivityComposite.molar_heat_capacity_pComposite.isentropic_bulk_modulus_reussComposite.isothermal_compressibility_reussComposite.isentropic_compressibility_reussComposite.molar_heat_capacity_vComposite.grueneisen_parameterComposite.effective_isentropic_bulk_modulusComposite.effective_shear_modulusComposite.p_wave_velocityComposite.bulk_sound_velocityComposite.shear_wave_velocityComposite.endmember_partial_gibbsComposite.endmember_partial_entropiesComposite.endmember_partial_volumesComposite.reaction_affinitiesComposite.equilibratedComposite.set_components()Composite.chemical_potential()Composite.stoichiometric_matrixComposite.stoichiometric_arrayComposite.reaction_basisComposite.reaction_basis_as_stringsComposite.n_reactionsComposite.independent_element_indicesComposite.dependent_element_indicesComposite.reduced_stoichiometric_arrayComposite.compositional_null_basisComposite.endmember_formulaeComposite.endmember_namesComposite.endmembers_per_phaseComposite.elementsComposite.n_endmembersComposite.n_elementsComposite.C_pComposite.C_vComposite.GComposite.G_effComposite.HComposite.K_SComposite.K_TComposite.K_effComposite.PComposite.SComposite.TComposite.VComposite.alphaComposite.beta_SComposite.beta_TComposite.copy()Composite.enthalpyComposite.entropyComposite.evaluate()Composite.evaluate_with_volumes()Composite.gibbsComposite.grComposite.heat_capacity_pComposite.heat_capacity_vComposite.helmholtzComposite.internal_energyComposite.isentropic_thermal_gradientComposite.massComposite.number_of_molesComposite.pressureComposite.print_minerals_of_current_state()Composite.reset()Composite.rhoComposite.set_state_with_volume()Composite.shear_modulusComposite.temperatureComposite.v_pComposite.v_phiComposite.v_sComposite.volume
RelaxedCompositeRelaxedComposite.number_of_molesRelaxedComposite.set_state()RelaxedComposite.copy_state_from_unrelaxed()RelaxedComposite.dqdz_relaxedRelaxedComposite.isothermal_compressibility_reussRelaxedComposite.thermal_expansivityRelaxedComposite.molar_heat_capacity_pRelaxedComposite.isothermal_bulk_modulus_reussRelaxedComposite.C_pRelaxedComposite.C_vRelaxedComposite.GRelaxedComposite.G_effRelaxedComposite.HRelaxedComposite.K_SRelaxedComposite.K_TRelaxedComposite.K_effRelaxedComposite.PRelaxedComposite.SRelaxedComposite.TRelaxedComposite.VRelaxedComposite.alphaRelaxedComposite.beta_SRelaxedComposite.beta_TRelaxedComposite.bulk_sound_velocityRelaxedComposite.chemical_potential()RelaxedComposite.compositional_null_basisRelaxedComposite.copy()RelaxedComposite.debug_print()RelaxedComposite.densityRelaxedComposite.dependent_element_indicesRelaxedComposite.effective_isentropic_bulk_modulusRelaxedComposite.effective_shear_modulusRelaxedComposite.elementsRelaxedComposite.endmember_formulaeRelaxedComposite.endmember_namesRelaxedComposite.endmember_partial_entropiesRelaxedComposite.endmember_partial_gibbsRelaxedComposite.endmember_partial_volumesRelaxedComposite.endmembers_per_phaseRelaxedComposite.enthalpyRelaxedComposite.entropyRelaxedComposite.equilibratedRelaxedComposite.evaluate()RelaxedComposite.evaluate_with_volumes()RelaxedComposite.formulaRelaxedComposite.gibbsRelaxedComposite.grRelaxedComposite.grueneisen_parameterRelaxedComposite.heat_capacity_pRelaxedComposite.heat_capacity_vRelaxedComposite.helmholtzRelaxedComposite.independent_element_indicesRelaxedComposite.internal_energyRelaxedComposite.isentropic_bulk_modulus_reussRelaxedComposite.isentropic_compressibility_reussRelaxedComposite.isentropic_thermal_gradientRelaxedComposite.massRelaxedComposite.molar_enthalpyRelaxedComposite.molar_entropyRelaxedComposite.molar_gibbsRelaxedComposite.molar_heat_capacity_vRelaxedComposite.molar_helmholtzRelaxedComposite.molar_internal_energyRelaxedComposite.molar_massRelaxedComposite.molar_volumeRelaxedComposite.n_elementsRelaxedComposite.n_endmembersRelaxedComposite.n_reactionsRelaxedComposite.nameRelaxedComposite.p_wave_velocityRelaxedComposite.phase_massesRelaxedComposite.phase_volumesRelaxedComposite.pressureRelaxedComposite.print_minerals_of_current_state()RelaxedComposite.reaction_affinitiesRelaxedComposite.reaction_basisRelaxedComposite.reaction_basis_as_stringsRelaxedComposite.reduced_stoichiometric_arrayRelaxedComposite.reset()RelaxedComposite.rhoRelaxedComposite.set_averaging_scheme()RelaxedComposite.set_components()RelaxedComposite.set_fractions()RelaxedComposite.set_method()RelaxedComposite.set_state_with_volume()RelaxedComposite.shear_modulusRelaxedComposite.shear_wave_velocityRelaxedComposite.stoichiometric_arrayRelaxedComposite.stoichiometric_matrixRelaxedComposite.temperatureRelaxedComposite.to_string()RelaxedComposite.unroll()RelaxedComposite.v_pRelaxedComposite.v_phiRelaxedComposite.v_sRelaxedComposite.volume
- Calibrants
- Equation of State Classes and Functions
- Solution models
- Solution tools
- Compositions
- Polytopes
- Averaging Schemes
- Geotherms
- Layers and Planets
- Thermodynamics
- Equilibrium Thermodynamics
- Seismic Models
- Mineral databases
- DKS_2013_liquids
- DKS_2013_solids
- HGP_2018_ds633
- HHPH_2013
- HP_2011_ds62
- HP_2011_fluids
- Irving et al. 2018
- JH_2015
- Matas_etal_2007
- Murakami_2013
- Murakami_etal_2012
- RS_2014_liquids
- Saxena and Eriksson (2015)
- SLB_2005
- SLB_2011
- SLB_2011_ZSB_2013
- SLB_2024
- ig50NCKFMASHTOCr
- ig50NCKFMASTOCr
- mb50NCKFMASHTO
- mp50KFMASH
- mp50MnNCKFMASHTO
- mp50NCKFMASHTO
- Other minerals
- Calibrant databases
- Anderson_1989
- Armentrout_2015
- Campbell_2009
- Chidester_2021
- Decker_1971
- Dewaele_2008
- Dewaele_2012
- Dewaele_2013
- Dewaele_2020
- Dorogokupets_2007
- Dorogokupets_2017
- Dubrovinsky_1998
- Fei_2007
- Fei_2016
- Holmes_1989
- Huang_2016
- LeGodec_2000
- Litasov_2013
- Matsui_2009
- Matsui_2010
- Matsui_2012
- Miozzi_2020
- Ono_2022
- Pigott_2015
- Shi_2022
- Shim_2002
- Sokolova_2013
- Speziale_2001
- Tange_2009
- Tateno_2019
- Tsuchiya_2003
- Walker_2002
- Zeng_2010
- Zha_2004
- Zha_2008
- Zhang_1999
- Zhao_1997
- Zhao_2000
- Optimization
DummyCompositionSolutionDummyCompositionSolution.endmember_formulaeDummyCompositionSolution.C_pDummyCompositionSolution.C_vDummyCompositionSolution.GDummyCompositionSolution.G_effDummyCompositionSolution.HDummyCompositionSolution.K_SDummyCompositionSolution.K_TDummyCompositionSolution.K_effDummyCompositionSolution.PDummyCompositionSolution.SDummyCompositionSolution.TDummyCompositionSolution.VDummyCompositionSolution.activitiesDummyCompositionSolution.activity_coefficientsDummyCompositionSolution.alphaDummyCompositionSolution.beta_SDummyCompositionSolution.beta_TDummyCompositionSolution.bulk_sound_velocityDummyCompositionSolution.compositional_basisDummyCompositionSolution.compositional_null_basisDummyCompositionSolution.copy()DummyCompositionSolution.debug_print()DummyCompositionSolution.densityDummyCompositionSolution.dependent_element_indicesDummyCompositionSolution.effective_isentropic_bulk_modulusDummyCompositionSolution.effective_shear_modulusDummyCompositionSolution.elementsDummyCompositionSolution.endmember_namesDummyCompositionSolution.endmembersDummyCompositionSolution.enthalpyDummyCompositionSolution.entropyDummyCompositionSolution.entropy_hessianDummyCompositionSolution.evaluate()DummyCompositionSolution.evaluate_with_volumes()DummyCompositionSolution.excess_enthalpyDummyCompositionSolution.excess_entropyDummyCompositionSolution.excess_gibbsDummyCompositionSolution.excess_partial_entropiesDummyCompositionSolution.excess_partial_gibbsDummyCompositionSolution.excess_partial_volumesDummyCompositionSolution.excess_volumeDummyCompositionSolution.formulaDummyCompositionSolution.gibbsDummyCompositionSolution.gibbs_hessianDummyCompositionSolution.grDummyCompositionSolution.grueneisen_parameterDummyCompositionSolution.heat_capacity_pDummyCompositionSolution.heat_capacity_vDummyCompositionSolution.helmholtzDummyCompositionSolution.independent_element_indicesDummyCompositionSolution.internal_energyDummyCompositionSolution.isentropic_bulk_modulus_reussDummyCompositionSolution.isentropic_compressibility_reussDummyCompositionSolution.isentropic_thermal_gradientDummyCompositionSolution.isothermal_bulk_modulus_reussDummyCompositionSolution.isothermal_compressibility_reussDummyCompositionSolution.massDummyCompositionSolution.molar_enthalpyDummyCompositionSolution.molar_entropyDummyCompositionSolution.molar_gibbsDummyCompositionSolution.molar_heat_capacity_pDummyCompositionSolution.molar_heat_capacity_vDummyCompositionSolution.molar_helmholtzDummyCompositionSolution.molar_internal_energyDummyCompositionSolution.molar_massDummyCompositionSolution.molar_volumeDummyCompositionSolution.n_endmembersDummyCompositionSolution.n_reactionsDummyCompositionSolution.nameDummyCompositionSolution.number_of_molesDummyCompositionSolution.p_wave_velocityDummyCompositionSolution.partial_entropiesDummyCompositionSolution.partial_gibbsDummyCompositionSolution.partial_volumesDummyCompositionSolution.pressureDummyCompositionSolution.print_minerals_of_current_state()DummyCompositionSolution.reaction_basisDummyCompositionSolution.reset()DummyCompositionSolution.rhoDummyCompositionSolution.set_composition()DummyCompositionSolution.set_method()DummyCompositionSolution.set_state()DummyCompositionSolution.set_state_with_volume()DummyCompositionSolution.shear_modulusDummyCompositionSolution.shear_wave_velocityDummyCompositionSolution.site_formula()DummyCompositionSolution.site_occupanciesDummyCompositionSolution.stoichiometric_arrayDummyCompositionSolution.stoichiometric_matrixDummyCompositionSolution.temperatureDummyCompositionSolution.thermal_expansivityDummyCompositionSolution.to_string()DummyCompositionSolution.unroll()DummyCompositionSolution.v_pDummyCompositionSolution.v_phiDummyCompositionSolution.v_sDummyCompositionSolution.volumeDummyCompositionSolution.volume_hessian
fit_composition_to_solution()fit_phase_proportions_to_bulk_composition()default_mle_tolerances()MineralFitfit_PTp_data()fit_PTV_data()MineralFitVfit_VTp_data()fit_VTP_data()SolutionFitfit_XPTp_data()weighted_constrained_least_squares()NonLinearModelabs_line_project()mle_estimate()find_mle()calculate_jacobian()nonlinear_least_squares_fit()confidence_prediction_bands()plot_cov_ellipse()corner_plot()weighted_residual_plot()extreme_values()plot_residuals()IteratesTerminationCodeSolutionDampedNewtonSolverdamped_newton_solve()
- Tools
- Utilities
- Unit cell
- Chemistry
IUPAC_element_orderatomic_massesdictionarize_formula()sum_formulae()formula_mass()convert_formula()process_solution_chemistry()site_occupancies_to_strings()compositional_array()ordered_compositional_array()formula_to_string()sort_element_list_to_IUPAC_order()convert_fractions()reaction_matrix_as_strings()
- Anisotropy
- Plotting
- Mathematical
round_to_n()unit_normalize()linear_interpol()bracket()smooth_array()interp_smoothed_array_and_derivatives()l2_norm_profiles()chisqr_profiles()l2_norm_profile()chisqr_profile()independent_row_indices()array_to_rational_matrix()complete_basis()generate_complete_basis()is_positive_definite()generalised_gammainc()
- Row reductions and independent rows
- Miscellaneous
- Bibliography