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Update pyO3 to 0.18 #119

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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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started updates in feos
  • Loading branch information
@g-bauer @prehner
g-bauer authored and prehner committed Jan 24, 2023
commit de867c37902c2fea5496dd076a33d73477f9d060
8 changes: 4 additions & 4 deletions Cargo.toml
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Expand Up @@ -22,12 +22,12 @@ members = ["feos-core", "feos-dft", "feos-derive"]
crate-type = ["rlib", "cdylib"]

[dependencies]
quantity = "0.5"
num-dual = "0.5"
quantity = { git = "https://github.com/itt-ustutt/quantity" }
num-dual = { git = "https://github.com/itt-ustutt/num-dual", features = ["linalg"] }
feos-core = { version = "0.3", path = "feos-core" }
feos-dft = { version = "0.3", path = "feos-dft", optional = true }
feos-derive = { version = "0.1", path = "feos-derive" }
numpy = { version = "0.16", optional = true }
numpy = { version = "0.18", optional = true }
ndarray = { version = "0.15", features = ["approx"] }
petgraph = { version = "0.6", optional = true }
thiserror = "1.0"
Expand All @@ -40,7 +40,7 @@ indexmap = "1.8"
rayon = { version = "1.5", optional = true }

[dependencies.pyo3]
version = "0.16"
version = "0.18"
features = ["extension-module", "abi3", "abi3-py37"]
optional = true

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1 change: 1 addition & 0 deletions src/association/python.rs
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Expand Up @@ -11,6 +11,7 @@ pub struct PyAssociationRecord(pub AssociationRecord);

#[pymethods]
impl PyAssociationRecord {
#[pyo3(signature = (kappa_ab, epsilon_k_ab, na=None, nb=None))]
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#[new]
fn new(kappa_ab: f64, epsilon_k_ab: f64, na: Option<f64>, nb: Option<f64>) -> Self {
Self(AssociationRecord::new(kappa_ab, epsilon_k_ab, na, nb))
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7 changes: 4 additions & 3 deletions src/gc_pcsaft/python/micelles.rs
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Expand Up @@ -98,7 +98,6 @@ macro_rules! impl_micelle_profile {
/// pressure: SINumber
/// Pressure.
///
#[pyo3(text_signature = "(delta_n_surfactant, pressure)")]
fn update_specification(&self, delta_n_surfactant: f64, pressure: PySINumber) -> Self {
Self(self.0.update_specification(MicelleSpecification::Size {
delta_n_surfactant,
Expand All @@ -124,8 +123,10 @@ macro_rules! impl_micelle_profile {
/// -------
/// MicelleProfile
///
#[pyo3(text_signature = "(solver1=None, solver2=None, debug=False)")]
#[args(solver1 = "None", solver2 = "None", debug = "false")]
#[pyo3(
signature = (solver1=None, solver2=None, debug=false),
text_signature = "(solver1=None, solver2=None, debug=False)"
)]
fn solve_micelle(
slf: &PyCell<Self>,
solver1: Option<PyDFTSolver>,
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2 changes: 1 addition & 1 deletion src/gc_pcsaft/python/mod.rs
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Expand Up @@ -106,7 +106,7 @@ impl PyGcPcSaftEosParameters {
#[cfg(feature = "dft")]
#[pyclass(name = "GcPcSaftFunctionalParameters")]
#[pyo3(
text_signature = "(pure_records, segmentbinary_records=None, substances=None, search_option='Name')"
text_signature = "(pure_records, segmentbinary_records=None, substances=None, search_option=IdentifierOption.Name)"
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)]
#[derive(Clone)]
pub struct PyGcPcSaftFunctionalParameters(pub Arc<GcPcSaftFunctionalParameters>);
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35 changes: 11 additions & 24 deletions src/python/dft.rs
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Expand Up @@ -65,16 +65,10 @@ impl PyFunctionalVariant {
/// -------
/// HelmholtzEnergyFunctional
#[cfg(feature = "pcsaft")]
#[args(
fmt_version = "FMTVersion::WhiteBear",
max_eta = "0.5",
max_iter_cross_assoc = "50",
tol_cross_assoc = "1e-10",
dq_variant = "DQVariants::DQ35"
)]
#[staticmethod]
#[pyo3(
text_signature = "(parameters, fmt_version, max_eta, max_iter_cross_assoc, tol_cross_assoc, dq_variant)"
signature = (parameters, fmt_version=FMTVersion::WhiteBear, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant=DQVariants::DQ35),
text_signature = "(parameters, fmt_version=FMTVersion.WhiteBear, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10, dq_variant=DQVariants.DQ35)"
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)]
fn pcsaft(
parameters: PyPcSaftParameters,
Expand Down Expand Up @@ -114,15 +108,10 @@ impl PyFunctionalVariant {
/// -------
/// HelmholtzEnergyFunctional
#[cfg(feature = "gc_pcsaft")]
#[args(
fmt_version = "FMTVersion::WhiteBear",
max_eta = "0.5",
max_iter_cross_assoc = "50",
tol_cross_assoc = "1e-10"
)]
#[staticmethod]
#[pyo3(
text_signature = "(parameters, fmt_version, max_eta, max_iter_cross_assoc, tol_cross_assoc)"
signature = (parameters, fmt_version=FMTVersion::WhiteBear, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10),
text_signature = "(parameters, fmt_version=FMTVersion.WhiteBear, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10)"
)]
fn gc_pcsaft(
parameters: PyGcPcSaftFunctionalParameters,
Expand Down Expand Up @@ -157,9 +146,11 @@ impl PyFunctionalVariant {
/// -------
/// HelmholtzEnergyFunctional
#[cfg(feature = "pets")]
#[args(fmt_version = "FMTVersion::WhiteBear", max_eta = "0.5")]
#[staticmethod]
#[pyo3(text_signature = "(parameters, fmt_version, max_eta)")]
#[pyo3(
signature = (parameters, fmt_version=FMTVersion::WhiteBear, max_eta=0.5),
text_signature = "(parameters, fmt_version=FMTVersion.WhiteBear, max_eta=0.5)"
)]
fn pets(parameters: PyPetsParameters, fmt_version: FMTVersion, max_eta: f64) -> Self {
let options = PetsOptions { max_eta };
Self(Arc::new(
Expand All @@ -180,7 +171,6 @@ impl PyFunctionalVariant {
/// -------
/// HelmholtzEnergyFunctional
#[staticmethod]
#[pyo3(text_signature = "(sigma, version)")]
fn fmt(sigma: &PyArray1<f64>, fmt_version: FMTVersion) -> Self {
Self(Arc::new(
FMTFunctional::new(&sigma.to_owned_array(), fmt_version).into(),
Expand Down Expand Up @@ -208,13 +198,10 @@ impl PyFunctionalVariant {
/// HelmholtzEnergyFunctional
#[cfg(feature = "saftvrqmie")]
#[staticmethod]
#[args(
fmt_version = "FMTVersion::WhiteBear",
max_eta = "0.5",
fh_order = "FeynmanHibbsOrder::FH1",
inc_nonadd_term = "true"
#[pyo3(
signature = (parameters, fmt_version=FMTVersion::WhiteBear, max_eta=0.5, fh_order=FeynmanHibbsOrder::FH1, inc_nonadd_term=true),
text_signature = "(parameters, fmt_version=FMTVersion.WhiteBear, max_eta=0.5, fh_order=FeynmanHibbsOrder.FH1, inc_nonadd_term=True)"
)]
#[pyo3(text_signature = "(parameters, fmt_version, max_eta, fh_order, inc_nonadd_term)")]
fn saftvrqmie(
parameters: PySaftVRQMieParameters,
fmt_version: FMTVersion,
Expand Down
33 changes: 12 additions & 21 deletions src/python/eos.rs
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Expand Up @@ -117,13 +117,11 @@ impl PyEosVariant {
/// The gc-PC-SAFT equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "gc_pcsaft")]
#[args(
max_eta = "0.5",
max_iter_cross_assoc = "50",
tol_cross_assoc = "1e-10"
)]
#[staticmethod]
#[pyo3(text_signature = "(parameters, max_eta, max_iter_cross_assoc, tol_cross_assoc)")]
#[pyo3(
signature = (parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10),
text_signature = "(parameters, max_eta=0.5, max_iter_cross_assoc=50, tol_cross_assoc=1e-10)"
)]
pub fn gc_pcsaft(
parameters: PyGcPcSaftEosParameters,
max_eta: f64,
Expand Down Expand Up @@ -154,7 +152,6 @@ impl PyEosVariant {
/// The PR equation of state that can be used to compute thermodynamic
/// states.
#[staticmethod]
#[pyo3(text_signature = "(parameters)")]
pub fn peng_robinson(parameters: PyPengRobinsonParameters) -> Self {
Self(Arc::new(EosVariant::PengRobinson(PengRobinson::new(
parameters.0,
Expand All @@ -173,7 +170,6 @@ impl PyEosVariant {
/// -------
/// EquationOfState
#[staticmethod]
#[pyo3(text_signature = "(obj)")]
fn python(obj: Py<PyAny>) -> PyResult<Self> {
Ok(Self(Arc::new(EosVariant::Python(PyEoSObj::new(obj)?))))
}
Expand All @@ -193,9 +189,8 @@ impl PyEosVariant {
/// The PeTS equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "pets")]
#[args(max_eta = "0.5")]
#[staticmethod]
#[pyo3(text_signature = "(parameters, max_eta)")]
#[pyo3(signature = (parameters, max_eta=0.5), text_signature = "(parameters, max_eta=0.5)")]
fn pets(parameters: PyPetsParameters, max_eta: f64) -> Self {
let options = PetsOptions { max_eta };
Self(Arc::new(EosVariant::Pets(Pets::with_options(
Expand Down Expand Up @@ -224,13 +219,11 @@ impl PyEosVariant {
/// The UV-Theory equation of state that can be used to compute thermodynamic
/// states.
#[cfg(feature = "uvtheory")]
#[args(
max_eta = "0.5",
perturbation = "Perturbation::WeeksChandlerAndersen",
virial_order = "VirialOrder::Second"
)]
#[staticmethod]
#[pyo3(text_signature = "(parameters, max_eta, perturbation, virial_order)")]
#[pyo3(
signature = (parameters, max_eta=0.5, perturbation=Perturbation::WeeksChandlerAndersen, virial_order=VirialOrder::Second),
text_signature = "(parameters, max_eta=0.5, perturbation=Perturbation.WeeksChandlerAndersen, virial_order=VirialOrder.Second)"
)]
fn uvtheory(
parameters: PyUVParameters,
max_eta: f64,
Expand Down Expand Up @@ -268,12 +261,10 @@ impl PyEosVariant {
/// states.
#[cfg(feature = "saftvrqmie")]
#[staticmethod]
#[args(
max_eta = "0.5",
fh_order = "FeynmanHibbsOrder::FH1",
inc_nonadd_term = "true"
#[pyo3(
signature = (parameters, max_eta=0.5, fh_order=FeynmanHibbsOrder::FH1, inc_nonadd_term=true),
text_signature = "(parameters, max_eta=0.5, fh_order=FeynmanHibbsOrder.FH1, inc_nonadd_term=True)"
)]
#[pyo3(text_signature = "(parameters, max_eta, fh_order, inc_nonadd_term)")]
fn saftvrqmie(
parameters: PySaftVRQMieParameters,
max_eta: f64,
Expand Down