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Merged
prehner merged 12 commits into from
Oct 28, 2024
Merged

Migrate FeOs to new quantity crate #257

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a1c975d
Migrate FeOs to new quantity crate
prehner Sep 23, 2024
62e5e19
update other crates
prehner Sep 23, 2024
d519bd4
update the python interfaces
prehner Sep 24, 2024
208a83b
Fix warnings and re-export si_units as feos.si
prehner Sep 28, 2024
a5077fb
update name of Python classes
prehner Sep 30, 2024
2920603
change dependencies to github
prehner Sep 30, 2024
c7e947a
move all dependencies to crates.io
prehner Oct 24, 2024
f2b7fd7
use correct features in quantity
prehner Oct 24, 2024
b845f1e
a natural mistake
prehner Oct 24, 2024
56a68bd
fix wheels
prehner Oct 24, 2024
c327609
remove win32 wheel
prehner Oct 24, 2024
06671ea
fixes
prehner Oct 28, 2024
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fix wheels
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@prehner
prehner committed Oct 24, 2024
commit 56a68bda1963e5cf65063b4481eaa33e4194bc6c
1 change: 0 additions & 1 deletion feos-core/Cargo.toml
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Expand Up @@ -42,7 +42,6 @@ rayon = { version = "1.5", optional = true }
typenum = "1.16"
approx = "0.5"
regex = "1.9"
ang = "0.6"

[features]
default = []
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2 changes: 1 addition & 1 deletion feos-core/src/lib.rs
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Expand Up @@ -48,7 +48,7 @@ pub mod python;

/// Level of detail in the iteration output.
#[derive(Copy, Clone, PartialOrd, PartialEq, Eq)]
#[cfg_attr(feature = "python", pyo3::pyclass)]
#[cfg_attr(feature = "python", pyo3::pyclass(eq))]
pub enum Verbosity {
/// Do not print output.
None,
Expand Down
4 changes: 2 additions & 2 deletions feos-core/src/parameter/identifier.rs
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Expand Up @@ -2,8 +2,8 @@ use serde::{Deserialize, Serialize};
use std::hash::{Hash, Hasher};

/// Possible variants to identify a substance.
#[derive(Serialize, Deserialize, Debug, Clone, Copy)]
#[cfg_attr(feature = "python", pyo3::pyclass)]
#[derive(Serialize, Deserialize, Debug, Clone, Copy, PartialEq)]
#[cfg_attr(feature = "python", pyo3::pyclass(eq))]
pub enum IdentifierOption {
Cas,
Name,
Expand Down
10 changes: 5 additions & 5 deletions feos-core/src/python/equation_of_state.rs
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Expand Up @@ -13,7 +13,7 @@ macro_rules! impl_equation_of_state {
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "(moles=None)")]
#[pyo3(text_signature = "(moles=None)", signature = (moles=None))]
fn max_density(&self, moles: Option<Moles<Array1<f64>>>) -> PyResult<Density> {
let m = moles.map(|m| m.try_into()).transpose()?;
Ok(self.0.max_density(m.as_ref())?.into())
Expand All @@ -39,7 +39,7 @@ macro_rules! impl_virial_coefficients {
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "(temperature, moles=None)")]
#[pyo3(text_signature = "(temperature, moles=None)", signature = (temperature, moles=None))]
fn second_virial_coefficient(
&self,
temperature: Temperature,
Expand All @@ -64,7 +64,7 @@ macro_rules! impl_virial_coefficients {
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "(temperature, moles=None)")]
#[pyo3(text_signature = "(temperature, moles=None)", signature = (temperature, moles=None))]
fn third_virial_coefficient(
&self,
temperature: Temperature,
Expand All @@ -90,7 +90,7 @@ macro_rules! impl_virial_coefficients {
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "(temperature, moles=None)")]
#[pyo3(text_signature = "(temperature, moles=None)", signature = (temperature, moles=None))]
fn second_virial_coefficient_temperature_derivative(
&self,
temperature: Temperature,
Expand Down Expand Up @@ -119,7 +119,7 @@ macro_rules! impl_virial_coefficients {
/// Returns
/// -------
/// SINumber
#[pyo3(text_signature = "(temperature, moles=None)")]
#[pyo3(text_signature = "(temperature, moles=None)", signature = (temperature, moles=None))]
fn third_virial_coefficient_temperature_derivative(
&self,
temperature: Temperature,
Expand Down
6 changes: 3 additions & 3 deletions feos-core/src/python/parameter/fragmentation.rs
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Expand Up @@ -48,7 +48,7 @@ pub struct PySmartsRecord(pub SmartsRecord);
#[pymethods]
impl PySmartsRecord {
#[new]
#[pyo3(text_signature = "(group, smarts, max=None)")]
#[pyo3(text_signature = "(group, smarts, max=None)", signature = (group, smarts, max=None))]
fn new(group: String, smarts: String, max: Option<usize>) -> Self {
Self(SmartsRecord::new(group, smarts, max))
}
Expand Down Expand Up @@ -124,7 +124,7 @@ fn fragment_molecule(
let m = chem.call_method1("MolFromSmarts", (s.0.smarts,))?;
let matches = mol
.call_method1("GetSubstructMatches", (m,))?
.extract::<Vec<&PyAny>>()?;
.extract::<Vec<Bound<'_, PyAny>>>()?;
let mut matches: Vec<_> = matches
.into_iter()
.map(|m| m.extract::<Vec<usize>>())
Expand Down Expand Up @@ -158,7 +158,7 @@ fn fragment_molecule(
let builtins = py.import_bound("builtins")?;
let bonds = builtins
.call_method1("list", (bonds,))?
.extract::<Vec<&PyAny>>()?;
.extract::<Vec<Bound<'_, PyAny>>>()?;
let bonds: Vec<_> = bonds
.into_iter()
.map(|b| {
Expand Down
12 changes: 8 additions & 4 deletions feos-core/src/python/parameter/mod.rs
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Expand Up @@ -39,7 +39,8 @@ pub struct PyIdentifier(pub Identifier);
impl PyIdentifier {
#[new]
#[pyo3(
text_signature = "(cas=None, name=None, iupac_name=None, smiles=None, inchi=None, formula=None)"
text_signature = "(cas=None, name=None, iupac_name=None, smiles=None, inchi=None, formula=None)",
signature = (cas=None, name=None, iupac_name=None, smiles=None, inchi=None, formula=None)
)]
fn new(
cas: Option<&str>,
Expand Down Expand Up @@ -145,7 +146,7 @@ pub struct PyChemicalRecord(pub ChemicalRecord);
#[pymethods]
impl PyChemicalRecord {
#[new]
#[pyo3(text_signature = "(identifier, segments, bonds=None)")]
#[pyo3(text_signature = "(identifier, segments, bonds=None)", signature = (identifier, segments, bonds=None))]
fn new(
identifier: PyIdentifier,
segments: Vec<String>,
Expand Down Expand Up @@ -268,6 +269,7 @@ macro_rules! impl_binary_record {
}

#[getter]
#[expect(irrefutable_let_patterns)]
fn get_model_record<'py>(&self, py: Python<'py>) -> PyResult<Bound<'py, PyAny>> {
Ok(if let Ok(mr) = f64::try_from(self.0.model_record.clone()) {
pyo3::types::PyFloat::new_bound(py, mr).into_any()
Expand Down Expand Up @@ -631,7 +633,7 @@ 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=None)")]
#[pyo3(text_signature = "(pure_records, binary_record=None)", signature = (pure_records, binary_record=None))]
fn new_binary(
pure_records: Vec<PyPureRecord>,
binary_record: Option<&Bound<'_, PyAny>>,
Expand Down Expand Up @@ -767,7 +769,8 @@ macro_rules! impl_parameter_from_segments {
/// binary_segment_records : [BinarySegmentRecord], optional
/// A list of binary segment-segment parameters.
#[staticmethod]
#[pyo3(text_signature = "(chemical_records, segment_records, binary_segment_records=None)")]
#[pyo3(text_signature = "(chemical_records, segment_records, binary_segment_records=None)",
signature = (chemical_records, segment_records, binary_segment_records=None))]
fn from_segments(
chemical_records: Vec<PyChemicalRecord>,
segment_records: Vec<PySegmentRecord>,
Expand Down Expand Up @@ -834,6 +837,7 @@ macro_rules! impl_parameter_from_segments {
/// A list of binary segment-segment parameters.
#[staticmethod]
#[pyo3(text_signature = "(identifier, smarts_records, segment_records, binary_segment_records=None)")]
#[pyo3(signature = (identifier, smarts_records, segment_records, binary_segment_records=None))]
fn from_smiles(
identifier: Vec<Bound<'_,PyAny>>,
smarts_records: Vec<PySmartsRecord>,
Expand Down
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