v0.4.1

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

v0.4.0

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

v0.3.0

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.

v0.2.1

Fixed

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

v0.2.0

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

• Updated quantity to 0.5.0.
• Updated feos-core to 0.2.0.
• Updated feos-dft to 0.2.0.
• Updated feos-pcsaft to 0.2.0.

v0.1.1

Added

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

Packaging

• Updated feos-core to 0.1.5.
• Updated feos-dft to 0.1.3.

v0.1.0

Added

• Initial release