Move creation of python module to build_wheel crate

Cargo.toml

@@ -17,14 +17,12 @@ quantity = "0.5"
 feos-core = { git = "https://github.com/feos-org/feos-core" }
 feos-dft = { git = "https://github.com/feos-org/feos-dft", branch = "v0.2.0" }
 num-dual = "0.5"
-num = "0.4"
 num-traits = "0.2"
 ndarray = { version = "0.15", features=["approx"] }
 serde = { version = "1.0", features = ["derive"] }
 serde_json = "1.0"
 indexmap = "1.8"
 lazy_static = "1.4"
-thiserror = "1.0"
 numpy = { version = "0.16", optional = true }
 pyo3 = { version = "0.16", optional = true }
 

build_wheel/Cargo.toml

@@ -9,5 +9,9 @@ edition = "2018"
 crate-type = ["cdylib"]
 
 [dependencies]
+quantity = "0.5"
+feos-core = { git = "https://github.com/feos-org/feos-core" }
+feos-dft = { git = "https://github.com/feos-org/feos-dft", branch = "v0.2.0" }
 feos-pcsaft = { path = "..", features = ["python"] }
 pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
+numpy = "0.16"

src/python/dft.rs → build_wheel/src/dft.rs

@@ -1,14 +1,15 @@
-use super::parameters::*;
-use crate::dft::PcSaftFunctional;
 use feos_core::utils::{
     DataSet, EquilibriumLiquidDensity, Estimator, LiquidDensity, VaporPressure,
 };
 use feos_core::*;
 use feos_dft::adsorption::*;
+use feos_dft::fundamental_measure_theory::FMTVersion;
 use feos_dft::interface::*;
 use feos_dft::python::*;
 use feos_dft::solvation::*;
 use feos_dft::*;
+use feos_pcsaft::python::*;
+use feos_pcsaft::PcSaftFunctional;
 use numpy::*;
 use pyo3::exceptions::PyValueError;
 use pyo3::prelude::*;
@@ -54,10 +55,10 @@ impl PyPcSaftFunctional {
     /// PcSaftFunctional
     #[staticmethod]
     #[pyo3(text_signature = "(parameters, fmt_version)")]
-    fn new_full(parameters: PyPcSaftParameters, fmt_version: PyFMTVersion) -> Self {
+    fn new_full(parameters: PyPcSaftParameters, fmt_version: FMTVersion) -> Self {
         Self(Rc::new(PcSaftFunctional::new_full(
             parameters.0,
-            fmt_version.0,
+            fmt_version,
         )))
     }
 }
@@ -88,7 +89,7 @@ pub fn dft(py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyPhaseDiagramHetero>()?;
     m.add_class::<PyPhaseEquilibrium>()?;
     m.add_class::<PyPlanarInterface>()?;
-    m.add_class::<PyGeometry>()?;
+    m.add_class::<Geometry>()?;
     m.add_class::<PyPore1D>()?;
     m.add_class::<PyPore3D>()?;
     m.add_class::<PyPairCorrelation>()?;
@@ -98,7 +99,7 @@ pub fn dft(py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PySurfaceTensionDiagram>()?;
     m.add_class::<PyDFTSolver>()?;
     m.add_class::<PySolvationProfile>()?;
-    m.add_class::<PyFMTVersion>()?;
+    m.add_class::<FMTVersion>()?;
 
     let utils = PyModule::new(py, "utils")?;
     utils.add_class::<PyDataSet>()?;

src/python/eos.rs → build_wheel/src/eos.rs

@@ -1,10 +1,9 @@
-use super::parameters::PyPcSaftParameters;
-use crate::eos::polar::DQVariants;
-use crate::eos::{PcSaft, PcSaftOptions};
 use feos_core::utils::{
     DataSet, EquilibriumLiquidDensity, Estimator, LiquidDensity, VaporPressure,
 };
 use feos_core::*;
+use feos_pcsaft::python::PyPcSaftParameters;
+use feos_pcsaft::{PcSaft, PcSaftOptions};
 use numpy::convert::ToPyArray;
 use numpy::{PyArray1, PyArray2};
 use pyo3::exceptions::PyValueError;
@@ -14,16 +13,6 @@ use quantity::si::*;
 use std::collections::HashMap;
 use std::rc::Rc;
 
-impl From<&str> for DQVariants {
-    fn from(str: &str) -> Self {
-        match str {
-            "dq35" => Self::DQ35,
-            "dq44" => Self::DQ44,
-            _ => panic!("dq_variant must be either \"dq35\" or \"dq44\""),
-        }
-    }
-}
-
 /// Initialize PC-SAFT equation of state.
 ///
 /// Parameters

build_wheel/src/lib.rs

@@ -1,7 +1,51 @@
-use feos_pcsaft::python::feos_pcsaft;
+use feos_core::python::joback::PyJobackRecord;
+use feos_core::python::parameter::*;
+use feos_core::{Contributions, Verbosity};
+use feos_pcsaft::python::*;
 use pyo3::prelude::*;
+use pyo3::wrap_pymodule;
+use quantity::python::__PYO3_PYMODULE_DEF_QUANTITY;
+
+mod dft;
+mod eos;
+use dft::__PYO3_PYMODULE_DEF_DFT;
+use eos::__PYO3_PYMODULE_DEF_EOS;
 
 #[pymodule]
-pub fn build_wheel(py: Python<'_>, m: &PyModule) -> PyResult<()> {
-    feos_pcsaft(py, m)
+pub fn feos_pcsaft(py: Python<'_>, m: &PyModule) -> PyResult<()> {
+    m.add_class::<PyIdentifier>()?;
+    m.add_class::<Verbosity>()?;
+    m.add_class::<Contributions>()?;
+    m.add_class::<PyChemicalRecord>()?;
+    m.add_class::<PyJobackRecord>()?;
+
+    m.add_class::<PyPcSaftRecord>()?;
+    m.add_class::<PyPureRecord>()?;
+    m.add_class::<PySegmentRecord>()?;
+    m.add_class::<PyBinaryRecord>()?;
+    m.add_class::<PyBinarySegmentRecord>()?;
+    m.add_class::<PyPcSaftParameters>()?;
+
+    m.add_wrapped(wrap_pymodule!(eos))?;
+    m.add_wrapped(wrap_pymodule!(dft))?;
+    m.add_wrapped(wrap_pymodule!(quantity))?;
+
+    py.run(
+        "\
+import sys
+sys.modules['feos_pcsaft.eos'] = eos
+sys.modules['feos_pcsaft.eos.utils'] = eos.utils
+sys.modules['feos_pcsaft.dft'] = dft
+sys.modules['feos_pcsaft.dft.utils'] = dft.utils
+quantity.SINumber.__module__ = 'feos_pcsaft.si'
+quantity.SIArray1.__module__ = 'feos_pcsaft.si'
+quantity.SIArray2.__module__ = 'feos_pcsaft.si'
+quantity.SIArray3.__module__ = 'feos_pcsaft.si'
+quantity.SIArray4.__module__ = 'feos_pcsaft.si'
+sys.modules['feos_pcsaft.si'] = quantity
+    ",
+        None,
+        Some(m.dict()),
+    )?;
+    Ok(())
 }

src/python/parameters.rs → src/python.rs

@@ -1,3 +1,4 @@
+use crate::eos::polar::DQVariants;
 use crate::parameters::{PcSaftParameters, PcSaftRecord};
 use feos_core::joback::JobackRecord;
 use feos_core::parameter::{
@@ -11,6 +12,16 @@ use pyo3::prelude::*;
 use std::convert::TryFrom;
 use std::rc::Rc;
 
+impl From<&str> for DQVariants {
+    fn from(str: &str) -> Self {
+        match str {
+            "dq35" => Self::DQ35,
+            "dq44" => Self::DQ44,
+            _ => panic!("dq_variant must be either \"dq35\" or \"dq44\""),
+        }
+    }
+}
+
 /// Create a set of PC-Saft parameters from records.
 #[pyclass(name = "PcSaftRecord", unsendable)]
 #[pyo3(