Philipp Rehner
Philipp Rehner
To enable numpy operations like `arr.abs().max()` the dual number types in Python have to implement `abs()` and comparison operators.
#59 implements nalgebra compatibility for `DualVec`. With the implementations as blueprint it should be possible to generalize the concept ot all dual numbers via macros.
The generic association implementation in FeOs already allows arbitrary numbers of association sites. This PR now enables the parametrization of PC-SAFT with multiple (distinguishable) association sites on the same molecule....
Currently, if the user provides a file containing binary interaction parameters, there is no feedback regarding whether interaction parameters for the individual binary systems are actually available. For users that...
## Implementation This PR improves the speed of DFT calculations without affecting the convergence at all. Instead, vector dual numbers are used to calculate first and second partial derivatives of...
I want to include a theory guide with the documentation of FeOs. The scope should be clearly separated from the user and developer guides that are already part of the...
The SAFT-VRQ-Mie functional converges less robustly than PC-SAFT due to the calculation of local mole fractions. Due to the [Gibbs phenomenon](https://en.wikipedia.org/wiki/Gibbs_phenomenon), it is almost unavoidable that the density within the...