Fixed

• Fixed calculation of enthalpies of adsorption for mixtures. #329
• Updated to ndarray 0.17 and num-dual0.13 to fix a broken dependency resolution. #327
• Fixed calculation of parameter combination in entropy scaling for mixtures in viscosity_correlation, diffusion_correlation, thermal_conductivity_correlation. #323

Fixed

• Fixed a wrong Jacobian entry in heteroazeotrope_t. (Thanks to @ImagineBaggins for reporting the issue) #320

Re-release with fixed release workflow file

Added

• Integrated the functionalities of feos-ad. #289
  • In Rust: Full access to arbitrary derivatives of properties and phase equilibria with respect to model parameters. See, e.g., feos-campd for an application to molecular design.
  • In Python: Specialized functions for the parallel evaluation of relevant properties (vapor pressure, liquid density, bubble/dew point pressure) including the gradients with respect to model parameters for parameter estimations or the inclusion in backpropagation frameworks.
• Implement pure-component multiparameter equations of state from CoolProp. #301

Changed

• ⚠️ Changed the format of parameter files. The contents of the old model_record field are now flattened into the PureRecord/SegmentRecord. #233
• Generalized the implementation of association to allow for arbitrarily many association sites per molecule or group and full control over each interaction. #233 #290
• Reimplemented the Python interface to avoid the necessity of having multiple classes with the same name.
  • feos.eos.State and feos.dft.State (and analogous classes) are combined into feos.State. #274
  • All feos.<model>.PureRecord (and similar classes) are combined into feos.PureRecord. #271
• All Python classes are exported at the package root. #309
• Add initial density as optional argument to critical point algorithms. #300

Packaging

• Updated quantity dependency to 0.12.
• Updated num-dual dependency to 0.12.
• Updated numpy, PyO3 and pythonize dependencies to 0.27.
• Updated nalgebra dependency to 0.34.

Fixed

• Fixed the handling of association records in combination with induced association in PC-SAFT #264

Packaging

• Updated quantity dependency to 0.10. #262
• Updated num-dual dependency to 0.11. #262
• Updated numpy and PyO3 dependencies to 0.23. #262

Added

• Added henry_coefficients and ideal_gas_enthalpy_of_adosrption to PoreProfile. #263

Packaging

• Updated quantity dependency to 0.10. #262
• Updated num-dual dependency to 0.11. #262
• Updated numpy and PyO3 dependencies to 0.23. #262
• Updated gauss-quad dependency to 0.2. #261

Added

• Added ReferenceSystem trait to handle conversion between SI units and reduced units. #257
• Readded Molarweight trait to avoid extra implementation requirements for some models. #258

Removed

• Removed si module after the compile-time units are incorporated into the quantity crate. #257

Packaging

• Updated quantity dependency to 0.10. #262
• Updated num-dual dependency to 0.11. #262
• Updated numpy and PyO3 dependencies to 0.23. #262

Added

• Added SAFT-VR Mie equation of state. #237
• Added ePC-SAFT equation of state. #229

Changed

• Updated model implementations to account for the removal of trait objects for Helmholtz energy contributions and the de Broglie in feos-core. #226
• Changed Helmholtz energy functions in PcSaft contributions so that the temperature-dependent diameter is re-used across different contributions. #226
• Renamed structs in uvtheory module in accordance with names in other models (UV... to UVTheory...). #226
• Restructured uvtheory module: added modules for BH and WCA. #226
• Updated github action versions for CI/CD. #226
• Added codegen-units = 1 to release-lto profile. #226

Removed

• Removed VirialOrder from uvtheory module. Orders are now variants of the existing Perturbation enum. #226

Packaging

• Updated quantity dependency to 0.8. #238
• Updated num-dual dependency to 0.9. #238
• Updated numpy and PyO3 dependencies to 0.21. #238

• Python only: Release the changes introduced in feos-core 0.6.1.

Added

• Added EquationOfState.ideal_gas() to initialize an equation of state that only consists of an ideal gas contribution. #204
• Added PureRecord, SegmentRecord, Identifier, and IdentifierOption to feos.ideal_gas. #205
• Added implementation of the Joback ideal gas model that was previously part of feos-core. #204
• Added an implementation of the ideal gas heat capacity based on DIPPR equations. #204
• Added re-exports for the members of feos-core and feos-dft in the new modules feos::core and feos::dft. #212

Changed

• Split feos.ideal_gas into feos.joback and feos.dippr. #204