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Update README for PC-SAFT parameters and add new binary record files #200

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merged 8 commits into from
Nov 23, 2023
Merged

Update README for PC-SAFT parameters and add new binary record files #200

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e6f533d
Update README for PC-SAFT parameters
prehner Nov 21, 2023
eadaf7d
Fix benchmarks that broke some time along the way
prehner Nov 21, 2023
ddcb2a8
Align how binary segment records are treated in Rust and Python
prehner Nov 21, 2023
2529d4e
Add GC parameters from new study
prehner Nov 21, 2023
457b1ed
Updated binary interaction parameters
prehner Nov 21, 2023
ca4faec
print group count in markdown representation of `GcPcSaftEosParameters`
prehner Nov 22, 2023
32e7afa
add SMARTS file and update README
prehner Nov 22, 2023
bdb93d3
Small formatting changes to README, updated parameter tutorial notebo…
g-bauer Nov 23, 2023
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16 changes: 10 additions & 6 deletions benches/dft_pore.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ fn fmt(c: &mut Criterion) {
);
let bulk = State::new_pure(&func, KELVIN, 0.75 / NAV / ANGSTROM.powi::<P3>()).unwrap();
group.bench_function("liquid", |b| {
b.iter(|| pore.initialize(&bulk, None, None).solve(None))
b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
});
}

Expand Down Expand Up @@ -54,11 +54,11 @@ fn pcsaft(c: &mut Criterion) {
let vle = PhaseEquilibrium::pure(&func, 300.0 * KELVIN, None, Default::default()).unwrap();
let bulk = vle.liquid();
group.bench_function("butane_liquid", |b| {
b.iter(|| pore.initialize(bulk, None, None).solve(None))
b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
});
let bulk = State::new_pure(&func, 300.0 * KELVIN, vle.vapor().density * 0.2).unwrap();
group.bench_function("butane_vapor", |b| {
b.iter(|| pore.initialize(&bulk, None, None).solve(None))
b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
});

let parameters = PcSaftParameters::from_json(
Expand All @@ -80,15 +80,15 @@ fn pcsaft(c: &mut Criterion) {
.unwrap();
let bulk = vle.liquid();
group.bench_function("butane_pentane_liquid", |b| {
b.iter(|| pore.initialize(bulk, None, None).solve(None))
b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
});
let bulk = StateBuilder::new(&func)
.temperature(300.0 * KELVIN)
.partial_density(&(&vle.vapor().partial_density * 0.2))
.build()
.unwrap();
group.bench_function("butane_pentane_vapor", |b| {
b.iter(|| pore.initialize(&bulk, None, None).solve(None))
b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
});
}

Expand Down Expand Up @@ -122,7 +122,11 @@ fn gc_pcsaft(c: &mut Criterion) {
.picard_iteration(None, None, Some(1e-5), None)
.anderson_mixing(None, None, None, None, None);
group.bench_function("butane_liquid", |b| {
b.iter(|| pore.initialize(bulk, None, None).solve(Some(&solver)))
b.iter(|| {
pore.initialize(bulk, None, None)
.unwrap()
.solve(Some(&solver))
})
});
}

Expand Down
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