v0.10.0

Added

• Extended tp-flash algorithm to static numbers of components and enabled automatic differentiation for binary systems. #336
• Rewrote PhaseEquilibrium::pure_p to mirror pure_t and enabled automatic differentiation. #337
• Added boiling_temperature to the list of properties for parallel evaluations of gradients. #337
• Added the Composition trait to allow more flexibility in the creation of states and phase equilibria. #330
• Added PhaseEquilibrium::ph_flash and PhaseEquilibrium::ps_flash. #338
• Added getters for vapor_phase_fraction, molar_enthalpy, molar_entropy, total_moles, enthalpy, and entropy to PhaseEquilibrium. #338
• Added PropertyAD trait in feos_core::ad with one struct per property for uniform evaluation with or without parameter derivatives, including parallel variants. #358
• Added feos_core::ad::dataset module with PureDataset and BinaryDataset types, constructible from records, CSV files, or readers, for use in parameter fits. #358
• Exposed Property, PureDataset, and BinaryDataset in py-feos. #358
• Implemented IdealGasAD<D> for Dippr. #357
• Added PhaseEquilibrium::binary_azeotrope that quickly finds azeotropes in binary mixtures for a given temperature or pressure. #365

Changed

• Removed any assumptions about the total number of moles in a State or PhaseEquilibrium. Evaluating extensive properties now returns a Result. #330
• Redesigned the IdealGas trait and added IdealGasAD in analogy to ResidualDyn and Residual. #330
• Replaced the PropertiesAD blanket-impl trait with per-property PropertyAD types. #358
• Replaced ParametersAD::named_derivatives with a build constructor and seed_derivatives(&values, names). #358
• Removed the per-property *_derivatives free functions in Python in favour of static methods on the new Property class. #358

Removed

• Removed the StateBuilder struct, because it is mostly obsolete with the addition of the Composition trait. #330

Packaging

• Updated quantity dependency to 0.13 and removed the typenum dependency. #328
• Added csv as a feos-core dependency for the new dataset module. #358
• Updated pyo3, pythonize and numpy dependencies to 0.29. #360
• Updated quantity and num-dual dependencies to 0.14. #360
• Updated nalgebra dependency to 0.35. #360
• Updated gauss-quad dependency to 0.3. #360
• Update itertools dependency to 0.15.

v0.9.6

Fixed

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

v0.9.5

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

v0.9.4

Changed

• Automatically detect VLLEs in BinaryPhaseDiagram. #341

Fixed

• Fixed the sign of the isothermal compressibility. #342

Thanks @RolfStierle for the contribution!

v0.9.3

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

v0.9.2

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

v0.9.1

Fixed

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

v0.9.0_fix

Re-release with fixed release workflow file

v0.9.0

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.

v0.8.0

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