Fixed

• Fixed PhaseDiagram.binary_vle() panicking during search for VLLE (tried to access unallocated element). #362
• Fixed reading binary association parameters from JSON. #363

Added

• Add Rayon global thread pool control via FEOS_MAX_THREADS and set_num_threads()/ get_num_threads() to Python. #346
• Added DIPPR107 parameterization for ideal gas heat capacities of Burkhardt et al. #344

Fixed

• Fixed the calculation of temperature and pressure derivatives of dew and bubble points. #347
• Fixed the implementation of binary interaction parameters in ePC-SAFT. #353

Changed

• Automatically detect VLLEs in BinaryPhaseDiagram. #341

Fixed

• Fixed the sign of the isothermal compressibility. #342

Thanks @RolfStierle for the contribution!

Added

• Added py-feos tests to GitHub Actions and moved pyo3/extension-module feature to pyproject.toml. #334

Fixed

• Fixed None transformation when binary parameters are provided to PyParameters to properly raise errors. #334
• Fixed the calculation of critical points and tp-flashes when one or more of the mixture components have zero composition. #331

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