feos-org · g-bauer · Mar 18, 2022 · Mar 9, 2022 · Mar 10, 2022 · Mar 10, 2022
diff --git a/Cargo.toml b/Cargo.toml
@@ -13,20 +13,18 @@ categories = ["science"]
 exclude = ["/.github/*", "*.ipynb", "/examples/*", "/parameters/*"]
 
 [dependencies]
-quantity = "0.4"
-feos-core = "0.1"
-feos-dft = "0.1"
-num-dual = "0.4"
-num = "0.4"
+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-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 = "0.15", optional = true }
-pyo3 = { version = "0.15", optional = true }
+numpy = { version = "0.16", optional = true }
+pyo3 = { version = "0.16", optional = true }
 
 [dev-dependencies]
 approx = "0.4"

diff --git a/build_wheel/Cargo.toml b/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 = "0.15", features = ["extension-module", "abi3", "abi3-py37"] }
+pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
+numpy = "0.16"
diff --git a/src/python/dft.rs → build_wheel/src/dft.rs b/src/python/dft.rs → build_wheel/src/dft.rs
@@ -1,15 +1,12 @@
-use super::parameters::*;
-use crate::dft::PcSaftFunctional;
-use feos_core::python::{PyContributions, PyVerbosity};
-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::*;
@@ -55,10 +52,10 @@ 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,
         )))
     }
 }
@@ -69,8 +66,6 @@ impl_state!(DFT<PcSaftFunctional>, PyPcSaftFunctional);
 impl_state_molarweight!(DFT<PcSaftFunctional>, PyPcSaftFunctional);
 impl_vle_state!(DFT<PcSaftFunctional>, PyPcSaftFunctional);
 
-impl_estimator!(DFT<PcSaftFunctional>, PyPcSaftFunctional);
-
 impl_planar_interface!(PcSaftFunctional);
 impl_surface_tension_diagram!(PcSaftFunctional);
 
@@ -81,15 +76,15 @@ impl_pair_correlation!(PcSaftFunctional);
 impl_solvation_profile!(PcSaftFunctional);
 
 #[pymodule]
-pub fn dft(py: Python<'_>, m: &PyModule) -> PyResult<()> {
+pub fn dft(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyPcSaftFunctional>()?;
     m.add_class::<PyState>()?;
     m.add_class::<PyPhaseDiagramPure>()?;
     m.add_class::<PyPhaseDiagramBinary>()?;
     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>()?;
@@ -99,11 +94,6 @@ pub fn dft(py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PySurfaceTensionDiagram>()?;
     m.add_class::<PyDFTSolver>()?;
     m.add_class::<PySolvationProfile>()?;
-    m.add_class::<PyFMTVersion>()?;
-
-    let utils = PyModule::new(py, "utils")?;
-    utils.add_class::<PyDataSet>()?;
-    utils.add_class::<PyEstimator>()?;
-    m.add_submodule(utils)?;
+    m.add_class::<FMTVersion>()?;
     Ok(())
 }
diff --git a/src/python/eos.rs → build_wheel/src/eos.rs b/src/python/eos.rs → build_wheel/src/eos.rs
@@ -1,11 +1,6 @@
-use super::parameters::PyPcSaftParameters;
-use crate::eos::polar::DQVariants;
-use crate::eos::{PcSaft, PcSaftOptions};
-use feos_core::python::{PyContributions, PyVerbosity};
-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;
@@ -15,16 +10,6 @@ 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
@@ -83,20 +68,14 @@ impl_state!(PcSaft, PyPcSaft);
 impl_state_molarweight!(PcSaft, PyPcSaft);
 impl_state_entropy_scaling!(PcSaft, PyPcSaft);
 impl_vle_state!(PcSaft, PyPcSaft);
-impl_estimator!(PcSaft, PyPcSaft);
 
 #[pymodule]
-pub fn eos(py: Python<'_>, m: &PyModule) -> PyResult<()> {
+pub fn eos(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyPcSaft>()?;
     m.add_class::<PyState>()?;
     m.add_class::<PyPhaseDiagramPure>()?;
     m.add_class::<PyPhaseDiagramBinary>()?;
     m.add_class::<PyPhaseDiagramHetero>()?;
     m.add_class::<PyPhaseEquilibrium>()?;
-
-    let utils = PyModule::new(py, "utils")?;
-    utils.add_class::<PyDataSet>()?;
-    utils.add_class::<PyEstimator>()?;
-    m.add_submodule(utils)?;
     Ok(())
 }
diff --git a/build_wheel/src/lib.rs b/build_wheel/src/lib.rs
@@ -1,7 +1,49 @@
-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.dft'] = dft
+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(())
 }
diff --git a/examples/PhaseDiagramBinary.ipynb b/examples/PhaseDiagramBinary.ipynb
diff --git a/examples/adsorption_isotherms.ipynb b/examples/adsorption_isotherms.ipynb
@@ -27,7 +27,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "params = PcSaftParameters.from_json([\"methanol\"], \"adsorption_params.json\")\n",
+    "params = PcSaftParameters.from_json([\"methanol\"], \"../parameters/rehner2020.json\")\n",
     "func = PcSaftFunctional(params)"
    ]
   },
@@ -42,8 +42,18 @@
    "cell_type": "code",
    "execution_count": 3,
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CPU times: user 20.2 s, sys: 90.2 ms, total: 20.3 s\n",
+      "Wall time: 20.2 s\n"
+     ]
+    }
+   ],
    "source": [
+    "%%time\n",
     "potential = ExternalPotential.LJ93(3.0, 100.0, 0.08)\n",
     "pore = Pore1D(Geometry.Cartesian, 20*ANGSTROM, potential)\n",
     "\n",
@@ -201,7 +211,7 @@
     "    return isotherm.pressure, isotherm.total_adsorption\n",
     "\n",
     "L_vec = SIArray1.linspace(10*ANGSTROM,40*ANGSTROM,7)\n",
-    "with ProcessPoolExecutor() as ex:\n",
+    "with ProcessPoolExecutor(1) as ex:\n",
     "    isotherms = [i for i in ex.map(plt_iso, L_vec)]"
    ]
   },
@@ -249,8 +259,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "CPU times: user 12.7 ms, sys: 40.1 ms, total: 52.8 ms\n",
-      "Wall time: 8.65 s\n"
+      "CPU times: user 14.1 ms, sys: 37.6 ms, total: 51.7 ms\n",
+      "Wall time: 8.7 s\n"
      ]
     }
    ],
@@ -392,9 +402,9 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "mix = PcSaftFunctional(PcSaftParameters.from_json([\"methanol\", \"ethanol\"], \"adsorption_params.json\"))\n",
-    "methanol = PcSaftFunctional(PcSaftParameters.from_json([\"methanol\"], \"adsorption_params.json\"))\n",
-    "ethanol  = PcSaftFunctional(PcSaftParameters.from_json([\"ethanol\"], \"adsorption_params.json\"))"
+    "mix = PcSaftFunctional(PcSaftParameters.from_json([\"methanol\", \"ethanol\"], \"../parameters/rehner2020.json\"))\n",
+    "methanol = PcSaftFunctional(PcSaftParameters.from_json([\"methanol\"], \"../parameters/rehner2020.json\"))\n",
+    "ethanol  = PcSaftFunctional(PcSaftParameters.from_json([\"ethanol\"], \"../parameters/rehner2020.json\"))"
    ]
   },
   {
@@ -519,7 +529,7 @@
     {
      "data": {
       "text/plain": [
-       "[<matplotlib.lines.Line2D at 0x7f3a497ba520>]"
+       "[<matplotlib.lines.Line2D at 0x7f87ce846fd0>]"
       ]
      },
      "execution_count": 20,
@@ -570,7 +580,7 @@
     {
      "data": {
       "text/plain": [
-       "[<matplotlib.lines.Line2D at 0x7f3a497f67c0>]"
+       "[<matplotlib.lines.Line2D at 0x7f87d6a55460>]"
       ]
      },
      "execution_count": 22,
@@ -630,13 +640,6 @@
     "solver = DFTSolver().picard_iteration(tol=1e-5).anderson_mixing(max_iter=400)\n",
     "solver"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {

diff --git a/examples/adsorption_params.json b/examples/adsorption_params.json