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Merged
g-bauer merged 7 commits into from
Jan 24, 2023
Merged

Update pyO3 to 0.18 #119

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79ed8e2
feos-core: updated function and method signatures for pyo3 0.18
g-bauer Jan 20, 2023
cdbeeaa
feos-dft: updated function and method signatures for pyo3 0.18
g-bauer Jan 20, 2023
de867c3
started updates in feos
g-bauer Jan 20, 2023
12b5a17
fixed use statements, use num-dual and quantity from crates.io
g-bauer Jan 20, 2023
0db1514
more updates to function signatures, added changelog entries, removed…
g-bauer Jan 23, 2023
293a19a
added quantity and num-dual to changelog, tested other version for si…
g-bauer Jan 23, 2023
f446ecb
more detailed changelog
prehner Jan 24, 2023
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feos-core: updated function and method signatures for pyo3 0.18
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@g-bauer @prehner
g-bauer authored and prehner committed Jan 24, 2023
commit 79ed8e253d6e53e7f8b7e8cc948817097a17b45c
8 changes: 4 additions & 4 deletions feos-core/Cargo.toml
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Expand Up @@ -18,17 +18,17 @@ rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
features = [ "rayon" ]

[dependencies]
quantity = "0.5"
num-dual = { version = "0.5", features = ["linalg"] }
quantity = "0.6"
num-dual = { git = "https://github.com/itt-ustutt/num-dual", features = ["linalg"] }
ndarray = { version = "0.15", features = ["serde"] }
num-traits = "0.2"
thiserror = "1.0"
serde = { version = "1.0", features = ["derive"] }
serde_json = "1.0"
indexmap = "1.8"
conv = "0.3"
numpy = { version = "0.16", optional = true }
pyo3 = { version = "0.16", optional = true }
numpy = { version = "0.18", optional = true }
pyo3 = { version = "0.18", optional = true }
rayon = { version = "1.5", optional = true }

[dev-dependencies]
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5 changes: 4 additions & 1 deletion feos-core/src/phase_equilibria/phase_diagram_pure.rs
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Expand Up @@ -2,10 +2,13 @@ use super::{PhaseEquilibrium, SolverOptions};
use crate::equation_of_state::EquationOfState;
use crate::errors::EosResult;
use crate::state::{State, StateVec};
#[cfg(feature = "rayon")]
use crate::EosUnit;
#[cfg(feature = "rayon")]
use ndarray::{Array1, ArrayView1, Axis};
use quantity::si::{SIArray1, SINumber, SIUnit};
#[cfg(feature = "rayon")]
use quantity::si::SIUnit;
use quantity::si::{SIArray1, SINumber};
#[cfg(feature = "rayon")]
use rayon::{prelude::*, ThreadPool};
use std::sync::Arc;
Expand Down
1 change: 0 additions & 1 deletion feos-core/src/python/joback.rs
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Expand Up @@ -29,7 +29,6 @@ use pyo3::prelude::*;
/// JobackRecord
#[pyclass(name = "JobackRecord")]
#[derive(Clone)]
#[pyo3(text_signature = "(a, b, c, d, e)")]
pub struct PyJobackRecord(pub JobackRecord);

#[pymethods]
Expand Down
37 changes: 21 additions & 16 deletions feos-core/src/python/parameter.rs
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Expand Up @@ -198,7 +198,6 @@ macro_rules! impl_binary_record {
/// -------
/// BinaryRecord
#[pyclass(name = "BinaryRecord")]
#[pyo3(text_signature = "(id1, id2, model_record)")]
#[derive(Clone)]
pub struct PyBinaryRecord(pub BinaryRecord<Identifier, $model_record>);

Expand Down Expand Up @@ -284,7 +283,6 @@ macro_rules! impl_binary_record {
/// -------
/// BinarySegmentRecord
#[pyclass(name = "BinarySegmentRecord")]
#[pyo3(text_signature = "(id1, id2, model_record)")]
#[derive(Clone)]
pub struct PyBinarySegmentRecord(pub BinaryRecord<String, f64>);

Expand Down Expand Up @@ -474,7 +472,6 @@ macro_rules! impl_segment_record {
/// -------
/// SegmentRecord
#[staticmethod]
#[pyo3(text_signature = "(path)")]
fn from_json(path: &str) -> Result<Vec<Self>, ParameterError> {
Ok(SegmentRecord::from_json(path)?
.into_iter()
Expand Down Expand Up @@ -548,11 +545,14 @@ macro_rules! impl_parameter {
/// search_option : IdentifierOption, optional, defaults to IdentifierOption.Name
/// Identifier that is used to search binary records.
#[staticmethod]
#[pyo3(text_signature = "(pure_records, binary_records, search_option)")]
#[pyo3(
signature = (pure_records, binary_records=None, search_option=IdentifierOption::Name),
text_signature = "(pure_records, binary_records=None, search_option=None)"
)]
fn from_records(
pure_records: Vec<PyPureRecord>,
binary_records: Option<&PyAny>,
search_option: Option<IdentifierOption>,
search_option: IdentifierOption,
) -> PyResult<Self> {
let prs = pure_records.into_iter().map(|pr| pr.0).collect();
if let Some(binary_records) = binary_records {
Expand All @@ -563,7 +563,7 @@ macro_rules! impl_parameter {
Ok(<$parameter>::binary_matrix_from_records(
&prs,
&brs,
search_option.unwrap_or(IdentifierOption::Name),
search_option,
))
} else {
Err(PyErr::new::<PyTypeError, _>(format!(
Expand All @@ -590,7 +590,6 @@ macro_rules! impl_parameter {
/// pure_record : PureRecord
/// The pure component parameters.
#[staticmethod]
#[pyo3(text_signature = "(pure_record)")]
fn new_pure(pure_record: PyPureRecord) -> Self {
Self(Arc::new(<$parameter>::new_pure(pure_record.0)))
}
Expand All @@ -605,7 +604,7 @@ macro_rules! impl_parameter {
/// binary_record : float or BinaryRecord, optional
/// The binary interaction parameter or binary interaction record.
#[staticmethod]
#[pyo3(text_signature = "(pure_records, binary_record)")]
#[pyo3(text_signature = "(pure_records, binary_record=None)")]
fn new_binary(
pure_records: Vec<PyPureRecord>,
binary_record: Option<&PyAny>,
Expand Down Expand Up @@ -640,18 +639,21 @@ macro_rules! impl_parameter {
/// search_option : IdentifierOption, optional, defaults to IdentifierOption.Name
/// Identifier that is used to search substance.
#[staticmethod]
#[pyo3(text_signature = "(substances, pure_path, binary_path, search_option)")]
#[pyo3(
signature = (substances, pure_path, binary_path=None, search_option=IdentifierOption::Name),
text_signature = "(substances, pure_path, binary_path=None, search_option=IdentifierOption.Name)"
)]
fn from_json(
substances: Vec<&str>,
pure_path: String,
binary_path: Option<String>,
search_option: Option<IdentifierOption>,
search_option: IdentifierOption,
) -> Result<Self, ParameterError> {
Ok(Self(Arc::new(<$parameter>::from_json(
substances,
pure_path,
binary_path,
search_option.unwrap_or(IdentifierOption::Name),
search_option,
)?)))
}

Expand All @@ -667,7 +669,10 @@ macro_rules! impl_parameter {
/// search_option : IdentifierOption, optional, defaults to IdentifierOption.Name
/// Identifier that is used to search substance.
#[staticmethod]
#[pyo3(text_signature = "(input, binary_path=None, search_option='Name')")]
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#[pyo3(
signature = (input, binary_path=None, search_option=IdentifierOption::Name),
text_signature = "(input, binary_path=None, search_option=IdentifierOption.Name)"
)]
fn from_multiple_json(
input: Vec<(Vec<&str>, &str)>,
binary_path: Option<&str>,
Expand Down Expand Up @@ -739,21 +744,22 @@ macro_rules! impl_parameter_from_segments {
/// Identifier that is used to search substance.
#[staticmethod]
#[pyo3(
text_signature = "(substances, pure_path, segments_path, binary_path, search_option)"
signature = (substances, pure_path, segments_path, binary_path=None, search_option=IdentifierOption::Name),
text_signature = "(substances, pure_path, segments_path, binary_path=None, search_option=IdentifierOption.Name)"
)]
fn from_json_segments(
substances: Vec<&str>,
pure_path: String,
segments_path: String,
binary_path: Option<String>,
search_option: Option<IdentifierOption>,
search_option: IdentifierOption,
) -> Result<Self, ParameterError> {
Ok(Self(Arc::new(<$parameter>::from_json_segments(
&substances,
pure_path,
segments_path,
binary_path,
search_option.unwrap_or(IdentifierOption::Name),
search_option,
)?)))
}
}
Expand All @@ -767,7 +773,6 @@ macro_rules! impl_json_handling {
impl $py_parameter {
/// Creates record from json string.
#[staticmethod]
#[pyo3(text_signature = "(json)")]
fn from_json_str(json: &str) -> Result<Self, ParameterError> {
Ok(Self(serde_json::from_str(json)?))
}
Expand Down
4 changes: 0 additions & 4 deletions feos-core/src/python/phase_equilibria.rs
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Expand Up @@ -246,7 +246,6 @@ macro_rules! impl_phase_equilibrium {
/// chemical_potential: SIArray1
/// The new chemical potential
///
#[pyo3(text_signature = "(chemical_potential)")]
fn update_chemical_potential(slf: &PyCell<Self>, chemical_potential: &PySIArray1) -> PyResult<()> {
slf.borrow_mut().0.update_chemical_potential(chemical_potential)?;
Ok(())
Expand All @@ -266,7 +265,6 @@ macro_rules! impl_phase_equilibrium {
/// -------
/// list[PhaseEquilibrium]
#[staticmethod]
#[pyo3(text_signature = "(eos, temperature_or_pressure)")]
fn vle_pure_comps(eos: $py_eos, temperature_or_pressure: PySINumber) -> Vec<Option<Self>> {
PhaseEquilibrium::vle_pure_comps(&eos.0, temperature_or_pressure.into())
.into_iter()
Expand All @@ -288,7 +286,6 @@ macro_rules! impl_phase_equilibrium {
/// -------
/// list[SINumber]
#[staticmethod]
#[pyo3(text_signature = "(eos, temperature)")]
fn vapor_pressure(eos: $py_eos, temperature: PySINumber) -> Vec<Option<PySINumber>> {
PhaseEquilibrium::vapor_pressure(&eos.0, temperature.into())
.into_iter()
Expand All @@ -310,7 +307,6 @@ macro_rules! impl_phase_equilibrium {
/// -------
/// list[SINumber]
#[staticmethod]
#[pyo3(text_signature = "(eos, pressure)")]
fn boiling_temperature(eos: $py_eos, pressure: PySINumber) -> Vec<Option<PySINumber>> {
PhaseEquilibrium::boiling_temperature(&eos.0, pressure.into())
.into_iter()
Expand Down
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