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Update num-dual dependency to 0.7 #137

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Merged
prehner merged 4 commits into from
May 31, 2023
Merged

Update num-dual dependency to 0.7 #137

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8c733ee
update num-dual dependency
prehner May 30, 2023
d9025db
update changelogs
prehner May 30, 2023
f1c31ff
updates for scalar dual numbers
prehner May 31, 2023
d29e207
back to crates.io and fix tests
prehner May 31, 2023
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back to crates.io and fix tests
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@prehner
prehner committed May 31, 2023
commit d29e207c7403805d1743b619496966767cbfbccd
3 changes: 1 addition & 2 deletions Cargo.toml
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Expand Up @@ -23,8 +23,7 @@ crate-type = ["rlib", "cdylib"]

[dependencies]
quantity = "0.6"
#num-dual = "0.7"
num-dual = { git = "https://github.com/itt-ustutt/num-dual", branch = "scalar_numbers" }
num-dual = "0.7"
feos-core = { version = "0.4", path = "feos-core" }
feos-dft = { version = "0.4", path = "feos-dft", optional = true }
feos-derive = { version = "0.2", path = "feos-derive" }
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3 changes: 1 addition & 2 deletions feos-core/Cargo.toml
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Expand Up @@ -19,8 +19,7 @@ features = [ "rayon" ]

[dependencies]
quantity = "0.6"
#num-dual = { version = "0.7", features = ["linalg"] }
num-dual = { git = "https://github.com/itt-ustutt/num-dual", branch = "scalar_numbers", features = ["linalg"] }
num-dual = { version = "0.7", features = ["linalg"] }
ndarray = { version = "0.15", features = ["serde"] }
nalgebra = "0.32"
num-traits = "0.2"
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3 changes: 1 addition & 2 deletions feos-dft/Cargo.toml
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Expand Up @@ -18,8 +18,7 @@ features = [ "rayon" ]

[dependencies]
quantity = { version = "0.6", features = ["linalg"] }
#num-dual = "0.7"
num-dual = { git = "https://github.com/itt-ustutt/num-dual", branch = "scalar_numbers" }
num-dual = "0.7"
feos-core = { version = "0.4", path = "../feos-core" }
ndarray = "0.15"
nalgebra = "0.32"
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15 changes: 6 additions & 9 deletions src/association/mod.rs
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Expand Up @@ -552,9 +552,8 @@ mod tests_gc_pcsaft {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -3.6819598891967344 * PASCAL, max_relative = 1e-10);
}

Expand All @@ -573,9 +572,8 @@ mod tests_gc_pcsaft {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -3.6819598891967344 * PASCAL, max_relative = 1e-10);
}

Expand All @@ -596,9 +594,8 @@ mod tests_gc_pcsaft {
Dual64::from_re(volume).derivative(),
moles.mapv(Dual64::from_re),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -26.105606376765632 * PASCAL, max_relative = 1e-10);
}
}
10 changes: 4 additions & 6 deletions src/gc_pcsaft/eos/dispersion.rs
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Expand Up @@ -154,9 +154,8 @@ mod test {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -2.846724434944439 * PASCAL, max_relative = 1e-10);
}

Expand All @@ -177,9 +176,8 @@ mod test {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -5.432173507270732 * PASCAL, max_relative = 1e-10);
}
}
12 changes: 5 additions & 7 deletions src/gc_pcsaft/eos/hard_chain.rs
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Expand Up @@ -66,12 +66,11 @@ mod test {
let moles = (1.5 * MOL).to_reduced(EosUnit::reference_moles()).unwrap();
let state = StateHD::new(
Dual64::from_re(temperature),
Dual64::new_scalar(volume, 1.0),
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(
pressure,
-7.991735636207462e-1 * PASCAL,
Expand All @@ -96,9 +95,8 @@ mod test {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -1.2831486124723626 * PASCAL, max_relative = 1e-10);
}
}
25 changes: 10 additions & 15 deletions src/gc_pcsaft/eos/mod.rs
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Expand Up @@ -142,9 +142,8 @@ mod test {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, 1.5285037907989527 * PASCAL, max_relative = 1e-10);
}

Expand All @@ -163,9 +162,8 @@ mod test {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, 2.3168212018200243 * PASCAL, max_relative = 1e-10);
}

Expand All @@ -184,9 +182,8 @@ mod test {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -3.6819598891967344 * PASCAL, max_relative = 1e-10);
}

Expand All @@ -206,9 +203,8 @@ mod test {
Dual64::from_re(volume).derivative(),
arr1(&[Dual64::from_re(moles)]),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -3.6819598891967344 * PASCAL, max_relative = 1e-10);
}

Expand All @@ -229,9 +225,8 @@ mod test {
Dual64::from_re(volume).derivative(),
moles.mapv(Dual64::from_re),
);
let pressure = -contrib.helmholtz_energy(&state).eps.unwrap()
* temperature
* EosUnit::reference_pressure();
let pressure =
-contrib.helmholtz_energy(&state).eps * temperature * EosUnit::reference_pressure();
assert_relative_eq!(pressure, -26.105606376765632 * PASCAL, max_relative = 1e-10);
}
}
2 changes: 1 addition & 1 deletion src/saftvrqmie/eos/hard_sphere.rs
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Expand Up @@ -337,7 +337,7 @@ mod tests {
let sigma_eff = parameters.calc_sigma_eff_ij(0, 0, temperature);
let d_hs = parameters.hs_diameter_ij(0, 0, temperature, sigma_eff);
assert!((d_hs.re() - 3.1410453883283341).abs() < 5.0e-8);
assert!((d_hs.eps.unwrap() + 8.4528823966252661e-3).abs() < 1.0e-9);
assert!((d_hs.eps + 8.4528823966252661e-3).abs() < 1.0e-9);
}

#[test]
Expand Down