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FeOs - A Framework for Equations of State and Classical Density Functional Theory
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....
Depending on initial values, the critical point routine may return the wrong state. We currently only check if the result for a temperature is OK (and then we don't check...
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 have successfully calculated the viscosity of the mixture but I am having difficulty in calculating the thermal conductivity of the mixture, is there any other operation required apart from...
https://github.com/feos-org/feos/blob/01d82386b4f34daf4a607fe8aaab637b6d7cce22/feos-dft/src/adsorption/pore3d.rs#L140 For periodic porous media, wouldn't we want to include the molecular interactions of the periodic images, since the porous media is also periodic? This would make this check obsolete.
Following some guidelines of the [Rust Performance Book](https://nnethercote.github.io/perf-book/title-page.html) here are some things we can try to improve performance: - Add `codegen-units = 1` to release build - Use a faster...
- More cost functions - Option for normalization (weights, dividing by number (sqrt) of data points per property) - Validate inputs of `Estimator` (check that dimension of data, weights and...
You might want to mention on the README that feos supports the polar contributions to PC-SAFT as well. Reading the README it seems like only the non-polar part is included....
