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Python docs #7

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Nov 30, 2021
Merged

Python docs #7

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7370670
started fixing python docs
g-bauer Nov 17, 2021
44e5b36
moved imports to eos modules
g-bauer Nov 22, 2021
7f14dff
Removed todo's
g-bauer Nov 23, 2021
9ebdd06
Add crate to test python wheel build
g-bauer Nov 23, 2021
f031748
change name of the wheel to feos_core
prehner Nov 23, 2021
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10 changes: 1 addition & 9 deletions Cargo.toml
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Expand Up @@ -5,10 +5,6 @@ authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>",
"Philipp Rehner <rehner@itt.uni-stuttgart.de"]
edition = "2018"

[lib]
name = "feos_core"
crate-type = ["rlib", "cdylib"]

[dependencies]
quantity = { version = "0.3", features = ["linalg"] }
approx = "0.4"
Expand All @@ -24,11 +20,7 @@ serde = { version = "1.0", features = ["derive"] }
serde_json = "1.0"
indexmap = "1.7"
numpy = { version = "0.14", optional = true }

[dependencies.pyo3]
version = "0.14"
features = ["extension-module", "abi3", "abi3-py36"]
optional = true
pyo3 = { version = "0.14", optional = true }

[features]
default = []
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8 changes: 8 additions & 0 deletions README.md
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Expand Up @@ -14,3 +14,11 @@ Add this to your `Cargo.toml`
[dependencies]
feos-core = "0.1.0"
```

## Test building python wheel

From within a Python virtual environment with `maturin` installed, type

```
maturin build --release --out dist --no-sdist -m build_wheel/Cargo.toml
```
17 changes: 17 additions & 0 deletions build_wheel/Cargo.toml
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@@ -0,0 +1,17 @@
[package]
name = "feos_core"
version = "0.1.0"
authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>",
"Philipp Rehner <rehner@itt.uni-stuttgart.de"]
edition = "2018"

[lib]
crate-type = ["cdylib"]

[dependencies]
feos-core = { path = "..", features = ["python", "openblas-static"] }

[dependencies.pyo3]
version = "0.14"
features = ["extension-module", "abi3", "abi3-py36"]

7 changes: 7 additions & 0 deletions build_wheel/src/lib.rs
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@@ -0,0 +1,7 @@
use feos_core::python::feos_core;
use pyo3::prelude::*;

#[pymodule]
pub fn build_wheel(py: Python<'_>, m: &PyModule) -> PyResult<()> {
feos_core(py, m)
}
2 changes: 1 addition & 1 deletion src/joback.rs
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Expand Up @@ -16,7 +16,7 @@ use std::fmt;
///
/// Contains an additional fourth order polynomial coefficient `e`
/// which is not used in the original publication but is used in
/// parametrizations for additional molecules in other publications.
/// parametrization for additional molecules in other publications.
#[derive(Serialize, Deserialize, Debug, Clone, Default)]
pub struct JobackRecord {
a: f64,
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20 changes: 18 additions & 2 deletions src/python/cubic.rs
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Expand Up @@ -14,6 +14,8 @@ use std::collections::HashMap;
use std::convert::TryFrom;
use std::rc::Rc;


/// A pure substance parameter for the Peng-Robinson equation of state.
#[pyclass(name = "PengRobinsonRecord", unsendable)]
#[derive(Clone)]
pub struct PyPengRobinsonRecord(PengRobinsonRecord);
Expand All @@ -40,14 +42,18 @@ impl_pure_record!(
/// ----------
/// pure_records : List[PureRecord]
/// pure substance records.
/// binary_records : List[BinarySubstanceRecord], optional
/// binary_records : List[BinaryRecord], optional
/// binary parameter records
/// substances : List[str], optional
/// The substances to use. Filters substances from `pure_records` according to
/// `search_option`.
/// When not provided, all entries of `pure_records` are used.
/// search_option : {'Name', 'Cas', 'Inchi', 'IupacName', 'Formula', 'Smiles'}, optional, defaults to 'Name'.
/// Identifier that is used to search substance.
///
/// Returns
/// -------
/// PengRobinsonParameters
#[pyclass(name = "PengRobinsonParameters", unsendable)]
#[pyo3(
text_signature = "(pure_records, binary_records=None, substances=None, search_option='Name')"
Expand All @@ -59,9 +65,19 @@ impl_parameter!(PengRobinsonParameters, PyPengRobinsonParameters);

/* EQUATION OF STATE */

/// A simple version of the Peng-Robinson equation of state.
///
/// Parameters
/// ----------
/// parameters : PengRobinsonParameters
/// The parameters of the Peng-Robinson equation of state to use.
///
/// Returns
/// -------
/// PengRobinson
#[pyclass(name = "PengRobinson", unsendable)]
#[pyo3(
text_signature = "(parameters, max_eta, max_iter_cross_assoc, tol_cross_assoc, joback_parameters)"
text_signature = "(parameters)"
)]
#[derive(Clone)]
pub struct PyPengRobinson(pub Rc<PengRobinson>);
Expand Down
12 changes: 6 additions & 6 deletions src/python/joback.rs
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Expand Up @@ -9,20 +9,20 @@ use pyo3::prelude::*;
/// The fourth order coefficient `e` is not present in the
/// orginial publication by Joback and Reid but is required
/// for correlations for some pure components that are modeled
/// using the samen polynomial approach.
/// using the same polynomial approach.
///
/// Parameters
/// ----------
/// a : float
/// zeroth order coefficint
/// zeroth order coefficient
/// b : float
/// first order coefficint
/// first order coefficient
/// c : float
/// second order coefficint
/// second order coefficient
/// d : float
/// third order coefficint
/// third order coefficient
/// e : float
/// fourth order coefficint
/// fourth order coefficient
///
/// Returns
/// -------
Expand Down
7 changes: 0 additions & 7 deletions src/python/mod.rs
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Expand Up @@ -15,8 +15,6 @@ mod user_defined;
mod utils;

pub use cubic::PyInit_cubic;
use joback::PyJobackRecord;
use parameter::{PyChemicalRecord, PyIdentifier};
pub use user_defined::PyInit_user_defined;

/// Helmholtz energy contributions to consider
Expand Down Expand Up @@ -102,11 +100,6 @@ impl From<EosError> for PyErr {

#[pymodule]
pub fn feos_core(py: Python<'_>, m: &PyModule) -> PyResult<()> {
m.add_class::<PyIdentifier>()?;
m.add_class::<PyVerbosity>()?;
m.add_class::<PyContributions>()?;
m.add_class::<PyChemicalRecord>()?;
m.add_class::<PyJobackRecord>()?;
m.add_wrapped(wrap_pymodule!(quantity))?;
m.add_wrapped(wrap_pymodule!(user_defined))?;
m.add_wrapped(wrap_pymodule!(cubic))?;
Expand Down
2 changes: 1 addition & 1 deletion src/python/parameter.rs
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Expand Up @@ -434,7 +434,7 @@ macro_rules! impl_segment_record {
/// model_record : ModelRecord
/// The segment model parameters.
/// ideal_gas_record: IdealGasRecord, optional
/// The seg,ment ideal gas parameters.
/// The segment ideal gas parameters.
///
/// Returns
/// -------
Expand Down
84 changes: 14 additions & 70 deletions src/python/phase_equilibria.rs
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Expand Up @@ -33,14 +33,8 @@ macro_rules! impl_vle_state {
///
/// Raises
/// ------
/// RuntimeError :
/// RuntimeError
/// When pressure iteration fails or no phase equilibrium is found.
///
/// Example
/// -------
/// .. todo::
///
/// Add examples.
#[staticmethod]
#[pyo3(text_signature = "(eos, temperature, initial_state=None, max_iter=None, tol=None, verbosity=None)")]
pub fn pure_t(
Expand Down Expand Up @@ -84,14 +78,8 @@ macro_rules! impl_vle_state {
///
/// Raises
/// ------
/// RuntimeError :
/// RuntimeError
/// When pressure iteration fails or no phase equilibrium is found.
///
/// Example
/// -------
/// .. todo::
///
/// Add examples.
#[staticmethod]
#[pyo3(text_signature = "(eos, pressure, initial_state=None, max_iter=None, tol=None, verbosity=None)")]
pub fn pure_p(
Expand Down Expand Up @@ -141,14 +129,8 @@ macro_rules! impl_vle_state {
///
/// Raises
/// ------
/// RuntimeError :
/// RuntimeError
/// When pressure iteration fails or no phase equilibrium is found.
///
/// Example
/// -------
/// .. todo::
///
/// Add examples.
#[staticmethod]
#[pyo3(text_signature = "(eos, temperature, pressure, feed, initial_vle_state=None, max_iter=None, tol=None, verbosity=None, non_volatile_components=None)")]
pub fn tp_flash(
Expand Down Expand Up @@ -201,14 +183,6 @@ macro_rules! impl_vle_state {
/// Returns
/// -------
/// PhaseEquilibrium
///
/// Raises
/// ------
/// .. todo::
///
/// Example
/// -------
/// .. todo::
#[staticmethod]
#[pyo3(text_signature = "(eos, temperature, liquid_molefracs, pressure=None, vapor_molefracs=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]
pub fn bubble_point_tx(
Expand Down Expand Up @@ -266,14 +240,6 @@ macro_rules! impl_vle_state {
/// Returns
/// -------
/// PhaseEquilibrium
///
/// Raises
/// ------
/// .. todo::
///
/// Example
/// -------
/// .. todo::
#[staticmethod]
#[pyo3(text_signature = "(eos, pressure, liquid_molefracs, temperature=None, vapor_molefracs=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]
pub fn bubble_point_px(
Expand Down Expand Up @@ -331,14 +297,6 @@ macro_rules! impl_vle_state {
/// Returns
/// -------
/// PhaseEquilibrium
///
/// Raises
/// ------
/// .. todo::
///
/// Example
/// -------
/// .. todo::
#[staticmethod]
#[pyo3(text_signature = "(eos, temperature, vapor_molefracs, pressure=None, liquid_molefracs=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]
pub fn dew_point_tx(
Expand Down Expand Up @@ -396,14 +354,6 @@ macro_rules! impl_vle_state {
/// Returns
/// -------
/// PhaseEquilibrium
///
/// Raises
/// ------
/// .. todo::
///
/// Example
/// -------
/// .. todo::
#[staticmethod]
#[pyo3(text_signature = "(eos, pressure, vapor_molefracs, temperature=None, liquid_molefracs=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)")]
pub fn dew_point_px(
Expand Down Expand Up @@ -724,15 +674,9 @@ macro_rules! impl_vle_state {
///
/// Raises
/// ------
/// RuntimeError :
/// RuntimeError
/// When pressure iteration fails or no phase equilibrium is found.
///
/// Example
/// -------
/// .. todo::
///
/// Add examples.
#[pyo3(text_signature = "(initial_vle_state=None, max_iter=None, tol=None, verbosity=None, non_volatile_components=None)")]
#[pyo3(text_signature = "($self, initial_vle_state=None, max_iter=None, tol=None, verbosity=None, non_volatile_components=None)")]
pub fn tp_flash(
&self,
init_vle_state: Option<&PyPhaseEquilibrium>,
Expand Down Expand Up @@ -761,7 +705,8 @@ macro_rules! impl_vle_state {
/// The number of points.
/// critical_temperature: SINumber, optional
/// An estimate for the critical temperature to initialize
/// the calculation if necessary. For most components not necessary
/// the calculation if necessary. For most components not necessary.
/// Defaults to `None`.
/// max_iter : int, optional
/// The maximum number of iterations.
/// tol: float, optional
Expand Down Expand Up @@ -849,19 +794,18 @@ macro_rules! impl_vle_state {

/// Returns the phase diagram as dictionary.
///
/// Returns
/// -------
/// dict[str, list[float]]
/// Keys: property names.
/// Values: property for each state.
///
/// Units
/// -----
/// Note
/// ----
/// temperature : K
/// pressure : Pa
/// densities : mol / m³
/// molar enthalpies : kJ / mol
/// molar entropies : kJ / mol / K
///
/// Returns
/// -------
/// dict[str, list[float]]
/// Keys: property names. Values: property for each state.
pub fn to_dict(&self) -> PyResult<HashMap<String, Vec<f64>>> {
let mut result = HashMap::with_capacity(8);
result.insert(String::from("temperature"), (self.0.temperature() / KELVIN).into_value()?.into_raw_vec());
Expand Down
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