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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 parallelization for estimator
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@g-bauer
g-bauer committed Oct 17, 2022
commit 0f67fe6a99dcedf2c38231ff15d655bf8d5dbfdf
15 changes: 9 additions & 6 deletions feos-core/src/phase_equilibria/phase_diagram_pure.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -3,8 +3,7 @@ use crate::equation_of_state::EquationOfState;
use crate::errors::EosResult;
use crate::state::{State, StateVec};
use crate::EosUnit;
use ndarray::{Array1, ArrayView1};
use numpy::ndarray::Axis;
use ndarray::{Array1, ArrayView1, Axis};
use quantity::{QuantityArray1, QuantityScalar};
use rayon::prelude::*;
use std::sync::Arc;
Expand Down Expand Up @@ -65,7 +64,13 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagram<U, E> {
let mut states = Vec::with_capacity(range.len());
let mut vle = None;
for ti in range {
vle = PhaseEquilibrium::pure(eos, *ti * U::reference_temperature(), vle.as_ref(), options).ok();
vle = PhaseEquilibrium::pure(
eos,
*ti * U::reference_temperature(),
vle.as_ref(),
options,
)
.ok();
if let Some(vle) = vle.as_ref() {
states.push(vle.clone());
}
Expand Down Expand Up @@ -97,9 +102,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseDiagram<U, E> {
let mut states: Vec<PhaseEquilibrium<U, E, 2>> = temperatures
.axis_chunks_iter(Axis(0), chunksize)
.into_par_iter()
.filter_map(|t| {
Self::solve_range(eos, t, options).ok()
})
.filter_map(|t| Self::solve_range(eos, t, options).ok())
.flatten()
.collect();

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