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Restructure Python module #28

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g-bauer merged 6 commits into from
Mar 18, 2022
Merged

Restructure Python module #28

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2e9d239
Fix state constructors in tests
prehner Mar 9, 2022
6289270
Update pyo3 and feos-core dependencies
prehner Mar 10, 2022
7b9a064
change dependency to github
prehner Mar 10, 2022
e2037ad
Move creation of python module to build_wheel crate (#29)
prehner Mar 11, 2022
8c87845
Removed utils module and fixed example notebooks
g-bauer Mar 18, 2022
5c013c2
update adsorption notebook
prehner Mar 18, 2022
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Fix state constructors in tests
  • Loading branch information
@prehner
prehner committed Mar 9, 2022
commit 2e9d2391168e1479cce726a218b98b27f147c8d0
8 changes: 5 additions & 3 deletions tests/state_creation_mixture.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -28,15 +28,15 @@ fn pressure_entropy_molefracs() -> Result<(), Box<dyn Error>> {
.pressure(pressure)
.molefracs(&x)
.build()?;
let entropy = state.molar_entropy(Contributions::Total);
let molar_entropy = state.molar_entropy(Contributions::Total);
let state = StateBuilder::new(&saft)
.pressure(pressure)
.entropy(entropy)
.molar_entropy(molar_entropy)
.molefracs(&x)
.build()?;
assert_relative_eq!(
state.molar_entropy(Contributions::Total),
entropy,
molar_entropy,
max_relative = 1e-8
);
assert_relative_eq!(state.temperature, temperature, max_relative = 1e-10);
Expand All @@ -53,10 +53,12 @@ fn volume_temperature_molefracs() -> Result<(), Box<dyn Error>> {
let saft = Rc::new(PcSaft::new(propane_butane_parameters()?));
let temperature = 300.0 * KELVIN;
let volume = 1.5e-3 * METER.powi(3);
let moles = MOL;
let x = arr1(&[0.3, 0.7]);
let state = StateBuilder::new(&saft)
.temperature(temperature)
.volume(volume)
.total_moles(moles)
.molefracs(&x)
.build()?;
assert_relative_eq!(state.volume, volume, max_relative = 1e-10);
Expand Down
53 changes: 28 additions & 25 deletions tests/state_creation_pure.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -24,9 +24,11 @@ fn temperature_volume() -> Result<(), Box<dyn Error>> {
let saft = Rc::new(PcSaft::new(propane_parameters()?));
let temperature = 300.0 * KELVIN;
let volume = 1.5e-3 * METER.powi(3);
let moles = MOL;
let state = StateBuilder::new(&saft)
.temperature(temperature)
.volume(volume)
.total_moles(moles)
.build()?;
assert_relative_eq!(state.volume, volume, max_relative = 1e-10);
Ok(())
Expand Down Expand Up @@ -137,15 +139,15 @@ fn pressure_temperature_initial_density() -> Result<(), Box<dyn Error>> {
fn pressure_enthalpy_vapor() -> Result<(), Box<dyn Error>> {
let saft = Rc::new(PcSaft::new(propane_parameters()?));
let pressure = 0.3 * BAR;
let enthalpy = 2000.0 * JOULE / MOL;
let molar_enthalpy = 2000.0 * JOULE / MOL;
let state = StateBuilder::new(&saft)
.pressure(pressure)
.enthalpy(enthalpy)
.molar_enthalpy(molar_enthalpy)
.vapor()
.build()?;
assert_relative_eq!(
state.molar_enthalpy(Contributions::Total),
enthalpy,
molar_enthalpy,
max_relative = 1e-10
);
assert_relative_eq!(
Expand All @@ -157,10 +159,11 @@ fn pressure_enthalpy_vapor() -> Result<(), Box<dyn Error>> {
let state = StateBuilder::new(&saft)
.volume(state.volume)
.temperature(state.temperature)
.moles(&state.moles)
.build()?;
assert_relative_eq!(
state.molar_enthalpy(Contributions::Total),
enthalpy,
molar_enthalpy,
max_relative = 1e-10
);
assert_relative_eq!(
Expand All @@ -182,14 +185,14 @@ fn density_internal_energy() -> Result<(), Box<dyn Error>> {
.temperature(temperature)
.total_moles(total_moles)
.build()?;
let internal_energy = state.molar_internal_energy(Contributions::Total);
let molar_internal_energy = state.molar_internal_energy(Contributions::Total);
let state_nvu = StateBuilder::new(&saft)
.volume(state.volume)
.internal_energy(internal_energy)
.molar_internal_energy(molar_internal_energy)
.total_moles(total_moles)
.build()?;
assert_relative_eq!(
internal_energy,
molar_internal_energy,
state_nvu.molar_internal_energy(Contributions::Total),
max_relative = 1e-10
);
Expand All @@ -202,17 +205,17 @@ fn density_internal_energy() -> Result<(), Box<dyn Error>> {
fn pressure_enthalpy_total_moles_vapor() -> Result<(), Box<dyn Error>> {
let saft = Rc::new(PcSaft::new(propane_parameters()?));
let pressure = 0.3 * BAR;
let enthalpy = 2000.0 * JOULE / MOL;
let molar_enthalpy = 2000.0 * JOULE / MOL;
let total_moles = 2.5 * MOL;
let state = StateBuilder::new(&saft)
.pressure(pressure)
.enthalpy(enthalpy)
.molar_enthalpy(molar_enthalpy)
.total_moles(total_moles)
.vapor()
.build()?;
assert_relative_eq!(
state.molar_enthalpy(Contributions::Total),
enthalpy,
molar_enthalpy,
max_relative = 1e-10
);
assert_relative_eq!(
Expand All @@ -228,7 +231,7 @@ fn pressure_enthalpy_total_moles_vapor() -> Result<(), Box<dyn Error>> {
.build()?;
assert_relative_eq!(
state.molar_enthalpy(Contributions::Total),
enthalpy,
molar_enthalpy,
max_relative = 1e-10
);
assert_relative_eq!(
Expand All @@ -243,15 +246,15 @@ fn pressure_enthalpy_total_moles_vapor() -> Result<(), Box<dyn Error>> {
fn pressure_entropy_vapor() -> Result<(), Box<dyn Error>> {
let saft = Rc::new(PcSaft::new(propane_parameters()?));
let pressure = 0.3 * BAR;
let entropy = -2.0 * JOULE / MOL / KELVIN;
let molar_entropy = -2.0 * JOULE / MOL / KELVIN;
let state = StateBuilder::new(&saft)
.pressure(pressure)
.entropy(entropy)
.molar_entropy(molar_entropy)
.vapor()
.build()?;
assert_relative_eq!(
state.molar_entropy(Contributions::Total),
entropy,
molar_entropy,
max_relative = 1e-10
);
assert_relative_eq!(
Expand All @@ -263,10 +266,11 @@ fn pressure_entropy_vapor() -> Result<(), Box<dyn Error>> {
let state = StateBuilder::new(&saft)
.volume(state.volume)
.temperature(state.temperature)
.moles(&state.moles)
.build()?;
assert_relative_eq!(
state.molar_entropy(Contributions::Total),
entropy,
molar_entropy,
max_relative = 1e-10
);
assert_relative_eq!(
Expand Down Expand Up @@ -355,14 +359,13 @@ fn test_consistency() -> Result<(), Box<dyn Error>> {
"temperature: {}\npressure: {}\ndensity: {}",
temperature, pressure, state.density
);
let enthalpy = state.molar_enthalpy(Contributions::Total);
let entropy = state.molar_entropy(Contributions::Total);
let molar_enthalpy = state.molar_enthalpy(Contributions::Total);
let molar_entropy = state.molar_entropy(Contributions::Total);
let density = state.density;
let volume = state.volume;

let state_tv = StateBuilder::new(&saft)
.temperature(temperature)
.volume(volume)
.density(density)
.build()?;

let vle = PhaseEquilibrium::pure_t(&saft, temperature, None, Default::default());
Expand All @@ -380,27 +383,27 @@ fn test_consistency() -> Result<(), Box<dyn Error>> {
let state_ts = builder
.clone()
.temperature(temperature)
.entropy(entropy)
.molar_entropy(molar_entropy)
.build()?;

let state_ps = builder
.clone()
.pressure(pressure)
.entropy(entropy)
.molar_entropy(molar_entropy)
.build()?;

dbg!("ph");
let state_ph = builder
.clone()
.pressure(pressure)
.enthalpy(enthalpy)
.molar_enthalpy(molar_enthalpy)
.build()?;

dbg!("th");
let state_th = builder
.clone()
.temperature(temperature)
.enthalpy(enthalpy)
.molar_enthalpy(molar_enthalpy)
.build()?;

dbg!("assertions");
Expand All @@ -413,8 +416,8 @@ fn test_consistency() -> Result<(), Box<dyn Error>> {
(&state_ps, "p, s"),
],
pressure,
enthalpy,
entropy,
molar_enthalpy,
molar_entropy,
density,
1e-7,
);
Expand Down