fixed documentation, added estimator

feos-org · g-bauer · May 10, 2022 · Mar 21, 2022 · Mar 22, 2022 · Mar 22, 2022
commit 1f10901fcde901a8393624626f1c51321399af2f
diff --git a/Cargo.lock b/Cargo.lock
diff --git a/Cargo.toml b/Cargo.toml
@@ -22,6 +22,7 @@ feos-dft = "0.2"
 feos-pcsaft = { version = "0.2", features = ["python"] }
 feos-gc-pcsaft = { version = "0.1", features = ["python"] }
 feos-pets = { git = "https://github.com/feos-org/feos-pets", features = ["python"] }
+feos-estimator = { path = "../feos-estimator", features = ["python"] }
 numpy = "0.16"
 ndarray = { version = "0.15", features=["approx"] }
 petgraph = "0.6"

diff --git a/README.md b/README.md
@@ -5,6 +5,26 @@
 
 The `FeOs` package conveniently provides bindings to the Rust implementations of different equation of state and Helmholtz energy functional models in a single Python package.
 
+```python
+from feos.eos import EquationOfState, State
+from feos.pcsaft import PcSaftParameters
+
+# Build an equation of state
+parameters = PcSaftParameters.from_json(['methanol'], 'parameters.json')
+eos = EquationOfState.pcsaft(parameters)
+
+# Define thermodynamic conditions
+critical_point = State.critical_point(eos)
+
+# Compute properties
+p = critical_point.pressure()
+t = critical_point.temperature
+print(f'Critical point for methanol: T={t}, p={p}.')
+```
+```terminal
+Critical point for methanol: T=531.5 K, p=10.7 MPa.
+```
+
 ## Models
 The following models are currently published as part of the `FeOs` framework
 

diff --git a/docs/api/dft.md b/docs/api/dft.md
@@ -0,0 +1,69 @@
+
+# `feos.dft`
+
+## `HelmholtzEnergyFunctional`
+
+Implementations of Helmholtz energy functionals for DFT.
+
+```{eval-rst}
+.. currentmodule:: feos.dft
+
+.. autosummary::
+    :toctree: generated/
+
+    HelmholtzEnergyFunctional
+    HelmholtzEnergyFunctional.pcsaft
+    HelmholtzEnergyFunctional.gcpcsaft
+    HelmholtzEnergyFunctional.pets
+    HelmholtzEnergyFunctional.fmt
+```
+
+## Other data types
+
+```{eval-rst}
+.. currentmodule:: feos.dft
+
+.. autosummary::
+    :toctree: generated/
+
+    State
+    PhaseEquilibrium
+    PhaseDiagram
+    Contributions
+    Verbosity
+    FMTVersion
+```
+
+## Interfaces
+
+```{eval-rst}
+.. autosummary::
+    :toctree: generated/
+
+    PlanarInterface
+    SurfaceTensionDiagram
+```
+
+## Adsorption
+
+```{eval-rst}
+.. autosummary::
+    :toctree: generated/
+
+    ExternalPotential
+    Geometry
+    Pore1D
+    Pore3D
+    Adsorption1D
+    Adsorption3D
+```
+
+## Solvation
+
+```{eval-rst}
+.. autosummary::
+    :toctree: generated/
+
+    PairCorrelation
+    SolvationProfile
+```
diff --git a/docs/api/dft/fmt.rst b/docs/api/dft/fmt.rst
diff --git a/docs/api/dft/index.md b/docs/api/dft/index.md
diff --git a/docs/api/eos.md b/docs/api/eos.md
@@ -0,0 +1,35 @@
+# `feos.eos`
+
+The `eos` module contains the `EquationOfState` object that contains all implemented equations of state.
+The `State` and `PhaseEquilibrium` objects are used to define thermodynamic conditions and -- once created -- can be used to compute properties.
+
+## `EquationOfState`
+
+```{eval-rst}
+.. currentmodule:: feos.eos
+
+.. autosummary::
+    :toctree: generated/
+
+    EquationOfState
+    EquationOfState.pcsaft
+    EquationOfState.gc_pcsaft
+    EquationOfState.peng_robinson
+    EquationOfState.pets
+    EquationOfState.python
+```
+
+## Other data types
+
+```{eval-rst}
+.. currentmodule:: feos.eos
+
+.. autosummary::
+    :toctree: generated/
+
+    Contributions
+    Verbosity
+    State
+    PhaseEquilibrium
+    PhaseDiagram
+```
diff --git a/docs/api/eos/index.md b/docs/api/eos/index.md
diff --git a/docs/api/eos/pcsaft.rst b/docs/api/eos/pcsaft.rst
diff --git a/docs/api/eos/user_defined.rst b/docs/api/eos/user_defined.rst
diff --git a/docs/api/gc_pcsaft.md b/docs/api/gc_pcsaft.md
@@ -0,0 +1,29 @@
+# `feos.gc_pcsaft`
+
+Utilities to build `GcPcSaftParameters`. To learn more about ways to build parameters from files or within Python, see [this example](/examples/eos/pcsaft/pcsaft_working_with_parameters).
+
+## Example
+
+```python
+from feos.gc_pcsaft import GcPcSaftParameters
+
+```
+
+## Data types
+
+```{eval-rst}
+.. currentmodule:: feos.gc_pcsaft
+
+.. autosummary::
+    :toctree: generated/
+
+    Identifier
+    ChemicalRecord
+    JobackRecord
+    SegmentRecord
+    BinaryRecord
+    BinarySegmentRecord
+    GcPcSaftRecord
+    GcPcSaftEosParameters
+    GcPcSaftFunctionalParameters
+```