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Add Sync + Send to EquationOfState trait bounds #57

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Merged
g-bauer merged 13 commits into from
Oct 18, 2022
Merged

Add Sync + Send to EquationOfState trait bounds #57

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e44f4b8
add sync + send to EquationOfState trait bounds, change Rc to Arc
g-bauer Sep 27, 2022
47d1a7f
Made State sync + send, added parallel execution to pure PhaseDiagram…
g-bauer Sep 28, 2022
0f67fe6
Added parallelization for estimator
g-bauer Sep 30, 2022
60356ab
Removed splitting in chunks from estimator. Added impls for all datas…
g-bauer Oct 3, 2022
118eef4
Updated models
g-bauer Oct 3, 2022
10d07c2
make all DFT struct Sync + Send and remove unsendable attribute
prehner Oct 4, 2022
498a6e9
more changes, added rayon feature
g-bauer Oct 10, 2022
5ccff9c
Removed parallel impls in estimator
g-bauer Oct 17, 2022
51715e2
Remove unused impls; updated Python interface
g-bauer Oct 17, 2022
8541909
Remove surface tension test from estimator
g-bauer Oct 17, 2022
9c4b65e
fixed feature cfg
g-bauer Oct 17, 2022
4b317d0
remove function for global thread pool
g-bauer Oct 17, 2022
752ab45
added rayon error as variant of EoSError, changed Cargo.toml feature …
g-bauer Oct 18, 2022
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added rayon error as variant of EoSError, changed Cargo.toml feature … 
…name and ran formatter
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@g-bauer
g-bauer committed Oct 18, 2022
commit 752ab4532507ff21652676daf4f43ace6baebebe
4 changes: 2 additions & 2 deletions Cargo.toml
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Expand Up @@ -37,7 +37,7 @@ serde = "1.0"
serde_json = "1.0"
lazy_static = { version = "1.4", optional = true }
indexmap = "1.8"
rayon_ = { version = "1.5", optional = true, package = "rayon" }
rayon = { version = "1.5", optional = true }

[dependencies.pyo3]
version = "0.16"
Expand All @@ -56,6 +56,6 @@ pcsaft = ["association"]
gc_pcsaft = ["association"]
uvtheory = ["lazy_static"]
pets = []
rayon = ["rayon_", "ndarray/rayon", "feos-core/rayon"]
rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon"]
python = ["pyo3", "numpy", "feos-core/python", "feos-dft?/python", "rayon"]
all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets"]
4 changes: 2 additions & 2 deletions feos-core/Cargo.toml
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Expand Up @@ -28,12 +28,12 @@ indexmap = "1.8"
conv = "0.3"
numpy = { version = "0.16", optional = true }
pyo3 = { version = "0.16", optional = true }
rayon_ = { version = "1.5", optional = true, package = "rayon" }
rayon = { version = "1.5", optional = true }

[dev-dependencies]
approx = "0.4"

[features]
default = []
rayon = ["rayon_", "ndarray/rayon"]
rayon = ["dep:rayon", "ndarray/rayon"]
python = ["pyo3", "numpy", "quantity/python", "num-dual/python", "rayon"]
3 changes: 3 additions & 0 deletions feos-core/src/errors.rs
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Expand Up @@ -30,6 +30,9 @@ pub enum EosError {
ParameterError(#[from] ParameterError),
#[error(transparent)]
LinAlgError(#[from] LinAlgError),
#[cfg(feature = "rayon")]
#[error(transparent)]
RayonError(#[from] rayon::ThreadPoolBuildError),
}

/// Convenience type for `Result<T, EosError>`.
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2 changes: 1 addition & 1 deletion feos-core/src/phase_equilibria/phase_diagram_pure.rs
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Expand Up @@ -7,7 +7,7 @@ use crate::EosUnit;
use ndarray::{Array1, ArrayView1, Axis};
use quantity::{QuantityArray1, QuantityScalar};
#[cfg(feature = "rayon")]
use rayon_::{prelude::*, ThreadPool};
use rayon::{prelude::*, ThreadPool};
use std::sync::Arc;

/// Pure component and binary mixture phase diagrams.
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5 changes: 4 additions & 1 deletion feos-core/src/python/parameter.rs
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Expand Up @@ -570,7 +570,10 @@ macro_rules! impl_parameter {
"Could not parse binary input!"
)))
};
Ok(Self(Arc::new(<$parameter>::from_records(prs, brs.unwrap()))))
Ok(Self(Arc::new(<$parameter>::from_records(
prs,
brs.unwrap(),
))))
} else {
let n = prs.len();
Ok(Self(Arc::new(<$parameter>::from_records(
Expand Down
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