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added ePC-SAFT #229

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Merged
prehner merged 23 commits into from
Apr 19, 2024
Merged

added ePC-SAFT #229

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1addcfd
added ePC-SAFT
Mar 5, 2024
39c1f45
added epcsaft to test.yml
Mar 6, 2024
d9b9396
removed association for epcsaft
Mar 6, 2024
08bbea6
added new standard na, nb to parameter file
Mar 6, 2024
5eead2c
Moved temperature dependent sigma to parameters so that copies of Har…
g-bauer Mar 22, 2024
4d3f639
tidied up after removal of assoc and HS from epcsaft, some formatting
Mar 22, 2024
f554331
changed content of enum PermittivityRecord to not contain an addition…
Mar 22, 2024
243525b
changed interpolation function to binary search, made sure parameters…
Mar 22, 2024
b661992
removed bug: check if permittivity model types agree only if permitti…
Mar 22, 2024
dfe64c9
added possibility of constant permittivity (only 1 data point provided)
Mar 26, 2024
73e55ee
added tests for Helmholtz energy of Born and Ionic term, added parame…
Mar 26, 2024
24825c9
moved constants to top of file and named as constants
Apr 18, 2024
9534c60
reverted some changes in ionic.rs due to Pottel that weren't supposed…
Apr 18, 2024
8f13c7f
removed transport properties from ePC-SAFT
Apr 18, 2024
99b8664
added Python documentation
Apr 18, 2024
def0b2d
removed some last remainder of transport properties
Apr 18, 2024
babf87d
changed permittivity interpolation to preserve derivative
Apr 18, 2024
6518a22
added epcsaft parameters
Apr 18, 2024
eb129ba
added documentation for parameters
Apr 18, 2024
e45db99
update CHANGELOG, Cargo.toml, README
prehner Apr 18, 2024
0400804
only one Added category in CHANGELOG
prehner Apr 18, 2024
b1725f4
add binary_path in doc example
prehner Apr 18, 2024
787f06e
removed some warnings and fixed tests
prehner Apr 18, 2024
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changed permittivity interpolation to preserve derivative
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@prehner
LisaNeumaier authored and prehner committed Apr 18, 2024
commit babf87de3f105d0b8656423e6a7691011e0b3e29
10 changes: 2 additions & 8 deletions src/epcsaft/eos/permittivity.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -277,15 +277,9 @@ impl<D: DualNum<f64> + Copy> Permittivity<D> {
ti.partial_cmp(&temperature.re())
.expect("Unexpected value for temperature in interpolation points.")
});
// if the result is OK we don't need to interpolate ...
if let Ok(i) = i {
return Self {
permittivity: D::one() * interpolation_points[i].1,
};
}

// if not, we can unwrap safely:
let i = i.unwrap_err();
// unwrap
let i = i.unwrap_or_else(|i| i);
let n = interpolation_points.len();

// check cases:
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