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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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fixed use statements, use num-dual and quantity from crates.io
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@g-bauer @prehner
g-bauer authored and prehner committed Jan 24, 2023
commit 12b5a17e27792e8f2a47d95b7be7cb3903acf33e
4 changes: 2 additions & 2 deletions Cargo.toml
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Expand Up @@ -22,8 +22,8 @@ members = ["feos-core", "feos-dft", "feos-derive"]
crate-type = ["rlib", "cdylib"]

[dependencies]
quantity = { git = "https://github.com/itt-ustutt/quantity" }
num-dual = { git = "https://github.com/itt-ustutt/num-dual", features = ["linalg"] }
quantity = "0.6"
num-dual = { version = "0.6", features = ["linalg"] }
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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" }
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2 changes: 1 addition & 1 deletion feos-core/Cargo.toml
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Expand Up @@ -19,7 +19,7 @@ features = [ "rayon" ]

[dependencies]
quantity = "0.6"
num-dual = { git = "https://github.com/itt-ustutt/num-dual", features = ["linalg"] }
num-dual = { version = "0.6", features = ["linalg"] }
ndarray = { version = "0.15", features = ["serde"] }
num-traits = "0.2"
thiserror = "1.0"
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2 changes: 1 addition & 1 deletion feos-dft/Cargo.toml
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Expand Up @@ -18,7 +18,7 @@ features = [ "rayon" ]

[dependencies]
quantity = { version = "0.6", features = ["linalg"] }
num-dual = { git = "https://github.com/itt-ustutt/num-dual" }
num-dual = "0.6"
feos-core = { version = "0.3", path = "../feos-core" }
ndarray = "0.15"
rustdct = "0.7"
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2 changes: 1 addition & 1 deletion src/python/dft.rs
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Expand Up @@ -33,7 +33,7 @@ use pyo3::exceptions::{PyIndexError, PyValueError};
use pyo3::prelude::*;
#[cfg(feature = "estimator")]
use pyo3::wrap_pymodule;
use quantity::python::*;
use quantity::python::{PySINumber, PySIArray1, PySIArray2, PySIArray3};
use quantity::si::*;
use std::collections::HashMap;
use std::sync::Arc;
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2 changes: 1 addition & 1 deletion src/python/eos.rs
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Expand Up @@ -36,7 +36,7 @@ use pyo3::exceptions::{PyIndexError, PyValueError};
use pyo3::prelude::*;
#[cfg(feature = "estimator")]
use pyo3::wrap_pymodule;
use quantity::python::*;
use quantity::python::{PySINumber, PySIArray1, PySIArray2, PySIArray3};
use quantity::si::*;
use std::collections::HashMap;
use std::sync::Arc;
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36 changes: 18 additions & 18 deletions src/python/mod.rs
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@@ -1,47 +1,47 @@
#[cfg(feature = "gc_pcsaft")]
use crate::gc_pcsaft::python::__PYO3_PYMODULE_DEF_GC_PCSAFT;
use crate::gc_pcsaft::python::gc_pcsaft as gc_pcsaft_module;
#[cfg(feature = "pcsaft")]
use crate::pcsaft::python::__PYO3_PYMODULE_DEF_PCSAFT;
use crate::pcsaft::python::pcsaft as pcsaft_module;
#[cfg(feature = "pets")]
use crate::pets::python::__PYO3_PYMODULE_DEF_PETS;
use crate::pets::python::pets as pets_module;
#[cfg(feature = "saftvrqmie")]
use crate::saftvrqmie::python::__PYO3_PYMODULE_DEF_SAFTVRQMIE;
use crate::saftvrqmie::python::saftvrqmie as saftvrqmie_module;
#[cfg(feature = "uvtheory")]
use crate::uvtheory::python::__PYO3_PYMODULE_DEF_UVTHEORY;
use crate::uvtheory::python::uvtheory as uvtheory_module;

use pyo3::prelude::*;
use pyo3::wrap_pymodule;
use quantity::python::__PYO3_PYMODULE_DEF_QUANTITY;
use quantity::python::quantity as quantity_module;

mod cubic;
mod eos;
use cubic::__PYO3_PYMODULE_DEF_CUBIC;
use eos::__PYO3_PYMODULE_DEF_EOS;
use cubic::cubic as cubic_module;
use eos::eos as eos_module;

#[cfg(feature = "dft")]
mod dft;
#[cfg(feature = "dft")]
use dft::__PYO3_PYMODULE_DEF_DFT;
use dft::dft as dft_module;

#[pymodule]
pub fn feos(py: Python<'_>, m: &PyModule) -> PyResult<()> {
m.add("__version__", env!("CARGO_PKG_VERSION"))?;
m.add_wrapped(wrap_pymodule!(quantity))?;
m.add_wrapped(wrap_pymodule!(quantity_module))?;

m.add_wrapped(wrap_pymodule!(eos))?;
m.add_wrapped(wrap_pymodule!(eos_module))?;
#[cfg(feature = "dft")]
m.add_wrapped(wrap_pymodule!(dft))?;
m.add_wrapped(wrap_pymodule!(cubic))?;
m.add_wrapped(wrap_pymodule!(dft_module))?;
m.add_wrapped(wrap_pymodule!(cubic_module))?;
#[cfg(feature = "pcsaft")]
m.add_wrapped(wrap_pymodule!(pcsaft))?;
m.add_wrapped(wrap_pymodule!(pcsaft_module))?;
#[cfg(feature = "gc_pcsaft")]
m.add_wrapped(wrap_pymodule!(gc_pcsaft))?;
m.add_wrapped(wrap_pymodule!(gc_pcsaft_module))?;
#[cfg(feature = "pets")]
m.add_wrapped(wrap_pymodule!(pets))?;
m.add_wrapped(wrap_pymodule!(pets_module))?;
#[cfg(feature = "uvtheory")]
m.add_wrapped(wrap_pymodule!(uvtheory))?;
m.add_wrapped(wrap_pymodule!(uvtheory_module))?;
#[cfg(feature = "saftvrqmie")]
m.add_wrapped(wrap_pymodule!(saftvrqmie))?;
m.add_wrapped(wrap_pymodule!(saftvrqmie_module))?;

set_path(py, m, "feos.si", "quantity")?;
set_path(py, m, "feos.eos", "eos")?;
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