dual_numbers provides evaluations of the Helmholtz energy function for different dual number types without constructing a State object.
state_properties provides benchmarks for different properties (compressibility, molar_volumes, fugacity coefficient, and isochoric heat capacity for now). The State is constructed within the function that is evaluated for the benchmarks but conditions are given in the natural variables of the Helmholtz energy so that no density iteration has to be conducted.
A readme for the benchmarks
This PR changes the Cargo profile of the workflow we use to build and publish python wheels to include LTO.
In the future, it might be interesting to also investigate the different contributions for PC-SAFT separately or add additional benchmarks for different pure substances and mixtures.
This PR adds
dual_numbersprovides evaluations of the Helmholtz energy function for different dual number types without constructing aStateobject.state_propertiesprovides benchmarks for different properties (compressibility, molar_volumes, fugacity coefficient, and isochoric heat capacity for now). TheStateis constructed within the function that is evaluated for the benchmarks but conditions are given in the natural variables of the Helmholtz energy so that no density iteration has to be conducted.This PR changes the Cargo profile of the workflow we use to build and publish python wheels to include LTO.
In the future, it might be interesting to also investigate the different contributions for PC-SAFT separately or add additional benchmarks for different pure substances and mixtures.