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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[Unreleased]

[0.7.0] - 2024-05-21

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

[0.6.1] - 2024-01-11

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

[0.6.0] - 2023-12-19

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

[0.5.1] - 2023-11-23

  • Python only: Release the changes introduced in feos-core 0.5.1.

[0.5.0] - 2023-10-20

Added

  • Added IdealGasModel enum that collects all implementors of the IdealGas trait. #158
  • Added feos.ideal_gas module in Python from which (currently) Joback and JobackParameters are available. #158
  • Added binary association parameters to PC-SAFT. #167
  • Added derive for EntropyScaling for SAFT-VRQ Mie to ResidualModel and adjusted parameter initialization. #179

Changed

  • Changed the internal implementation of the association contribution to accomodate more general association schemes. #150
  • To comply with the new association implementation, the default values of na and nb are now 0 rather than 1. Parameter files have been adapted accordingly. #150
  • Added the possibility to specify a pure component correction parameter phi for the heterosegmented gc PC-SAFT equation of state. #157
  • Adjusted all models' implementation of the Parameter trait which now requires Results in some methods. #161
  • Renamed EosVariant to ResidualModel. #158
  • Added methods to add an ideal gas contribution to an initialized equation of state object in Python. #158
  • Moved molar_weight impls to Residual due to removal of MolarWeight trait. #177

Packaging

  • Updated quantity dependency to 0.7.
  • Updated num-dual dependency to 0.8. #137
  • Updated numpy and PyO3 dependencies to 0.20.

[0.4.3] - 2023-03-20

  • Python only: Release the changes introduced in feos-core 0.4.2.

[0.4.2] - 2023-03-20

  • Python only: Release the changes introduced in feos-core 0.4.1 and feos-dft 0.4.1.

[0.4.1] - 2023-01-28

Changed

  • Replaced some slow array operations to make calculations with multiple associating molecules significantly faster. #129

Fixed

  • Fixed a regression introduced in #108 that lead to incorrect results for the 3B association scheme. #129

[0.4.0] - 2023-01-27

Added

  • Added SAFT-VRQ Mie equation of state and Helmholtz energy functional for first order Feynman-Hibbs corrected Mie fluids. #79
  • Added estimator module to documentation. #86
  • Added benchmarks for the evaluation of the Helmholtz energy and some properties of the State object for PC-SAFT. #89
  • The Python class StateVec is exposed in both the feos.eos and feos.dft module. #113
  • Added uv-B3-theory and additional optional argument virial_order to uvtheory constructor to enable uv-B3. #98

Changed

  • Export EosVariant and FunctionalVariant directly in the crate root instead of their own modules. #62
  • Changed constructors VaporPressure::new and DataSet.vapor_pressure (Python) to take a new optional argument critical_temperature. #86
  • The limitations of the homo gc method for PC-SAFT are enforced more strictly. #88
  • Removed generics for units in all structs and traits in favor of static SI units. #115

Packaging

  • Updated pyo3 and numpy dependencies to 0.18. #119
  • Updated quantity dependency to 0.6. #119
  • Updated num-dual dependency to 0.6. #119

Fixed

  • Fixed incorrect indexing that lead to panics in the polar contribution of gc-PC-SAFT. #104
  • VaporPressure now returns an empty array instead of crashing. #124

[0.3.0] - 2022-09-14

  • Major restructuring of the entire feos project. All individual models are reunited in the feos crate. feos-core and feos-dft still live as individual crates within the feos workspace.

[0.2.1] - 2022-05-13

Fixed

  • Fixed a bug due to which the default ideal gas contribution was used for every equation of state. #17

[0.2.0] - 2022-05-10

Added

  • Added gc-PC-SAFT equation of state and Helmholtz energy functional.
  • Added PeTS equation of state and Helmholtz energy functional.
  • Added UV-Theory equation of state for Mie fluids.

Changed

  • Combined all equations of state into a single Python class EquationOfState and all Helmholtz energy functionals into the Python class HelmholtzEnergyFunctional. #11

Packaging

[0.1.1] - 2022-02-23

Added

  • Added pyproject.toml. #8
  • Fixed modules of SI classes to make them pickleable. #8

Packaging

[0.1.0] - 2022-01-14

Added

  • Initial release