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Ideal gas properties from DFT #263

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Merged
prehner merged 5 commits into from
Dec 10, 2024
Merged

Ideal gas properties from DFT #263

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37610cf
Update to PyO3 v0.23
prehner Dec 5, 2024
c74f2d3
Ideal gas properties from DFT
prehner Jan 25, 2024
a6dfc8d
Ideal gas properties from DFT
prehner Jan 25, 2024
12bc673
Implementation improvements
prehner Dec 8, 2024
9857203
add error message, if ideal gas properties are calculated for homoseg…
prehner Dec 10, 2024
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add error message, if ideal gas properties are calculated for homoseg… 
…mented chains
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@prehner
prehner committed Dec 10, 2024
commit 9857203b8030fc237eec8d454eec33d882b261e7
3 changes: 3 additions & 0 deletions feos-dft/src/adsorption/pore.rs
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Expand Up @@ -156,6 +156,9 @@ where
&self,
temperature: N,
) -> Array1<N> {
if self.profile.dft.m().iter().any(|&m| m != 1.0) {
panic!("Henry coefficients can only be calculated for spherical and heterosegmented molecules!")
};
let pot = self.profile.external_potential.mapv(N::from)
* self.profile.temperature.to_reduced()
/ temperature;
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