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Clean documentation for release (#395)
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‎README.md‎

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```
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which will use the `wheel` feature collection specified in the `pyproject.toml` file.
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The `emscripten_wheel` collection provides the same models and AD support for Pyodide while omitting incompatible features (such as Rayon, SQLite, and the Rayon-dependent 3D DFT classes).
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The `emscripten_wheel` collection provides the same models and AD support for Pyodide while omitting incompatible features (such as Rayon and SQLite).
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Use the following command to build a wheel with specific features:
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```

‎docs/api/dft.md‎

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```{eval-rst}
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.. currentmodule:: feos
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.. autosummary::
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:toctree: generated/
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HelmholtzEnergyFunctional
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```
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```{eval-rst}
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.. currentmodule:: feos
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.. autosummary::
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HelmholtzEnergyFunctional.pcsaft
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HelmholtzEnergyFunctional.gc_pcsaft
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ExternalPotential
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Geometry
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Grid
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Pore1D
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Pore2D
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Pore3D
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Adsorption1D
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Adsorption3D
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PoreProfile
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PoreSpecification
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Adsorption
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```
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## Solvation
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FMTVersion
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DFTSolver
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DFTSolverLog
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```

‎docs/api/eos.md‎

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@@ -90,4 +90,5 @@ eos = feos.EquationOfState.pcsaft(pc_saft_parameters).joback(joback_parameters)
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StateVec
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PhaseEquilibrium
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PhaseDiagram
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PhaseDiagramHetero
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```

‎docs/conf.py‎

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import os
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import sys
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import feos
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import sphinx.ext.autosummary
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sys.path.append(os.path.abspath(os.path.join(__file__, "../..")))
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sys.path.insert(0, os.path.abspath('.'))
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autodoc_typehints = "both"
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autosummary_generate = True
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templates_path = ['_templates']
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def hide_missing_constructor(app, what, name, obj, options, signature, return_annotation):
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# classes without a constructor (no `#[new]`) would otherwise be shown as `Class()`
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if what == "class" and getattr(obj, "__text_signature__", None) is None:
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return "", None
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# autosummary turns empty signatures into `()`, keep them empty instead
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_mangle_signature = sphinx.ext.autosummary.mangle_signature
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sphinx.ext.autosummary.mangle_signature = lambda sig, max_chars=30: (
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_mangle_signature(sig, max_chars) if sig else ""
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)
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def setup(app):
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app.connect("autodoc-process-signature", hide_missing_constructor)
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exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store', '**.ipynb_checkpoints']
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# -- Options for HTML output -------------------------------------------------

‎docs/index.md‎

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let eos = &PcSaft::new(parameters);
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// Define thermodynamic conditions
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let critical_point = State::critical_point(&eos, None, None, None, Default::default())?;
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let critical_point = State::critical_point(&eos, (), None, None, Default::default())?;
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// Compute properties
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let p = critical_point.pressure(Contributions::Total);

‎docs/installation.md‎

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````
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````{tab-item} Rust
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In Rust, the `feos-dft` crate and each equation of state or DFT functional is a separate, optional module behind a feature flag.
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To use {math}`\text{FeO}_\text{s}` with all models (including Python bindings), use the `all_models` feature:
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In Rust, DFT and each equation of state or Helmholtz energy functional is a separate, optional module behind a feature flag.
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To use {math}`\text{FeO}_\text{s}` with all models, use the `all_models` feature:
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```toml
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[dependencies]
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feos-core = "0.4"
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feos = { version="0.4", features = ["all_models"] }
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quantity = "0.6"
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```
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cargo add feos --features all_models
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```
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In the following example we use only the PC-SAFT equation of state and Helmholtz energy functionals:
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```
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cargo add feos --features "dft pcsaft"
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```
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To access the generic implementations for properties and phase equilibria, the `feos-core` crate is also included as dependency. Finally, {math}`\text{FeO}_\text{s}` makes extensive use of SI units provided by the `quantity` crate.
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The generic implementations for properties and phase equilibria (`feos-core`) and for DFT (`feos-dft`) are re-exported as `feos::core` and `feos::dft`, so no additional dependencies are required.
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In the following example we use only the PC-SAFT equation of state and Helmholtz energy functionals (without Python bindings):
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{math}`\text{FeO}_\text{s}` makes extensive use of SI units provided by the `quantity` crate, which has to be added separately:
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```toml
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[dependencies]
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feos-core = "0.4"
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feos-dft = "0.4"
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feos = { version="0.4", features = ["dft", "pcsaft"] }
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quantity = "0.6"
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```
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cargo add quantity
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```
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To access generic DFT functionalities like interfaces and adsorption isotherms, the `feos-dft` crate is added to the dependencies.
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Make sure that the version of `quantity` matches the one used by `feos`. Otherwise, the units are not compatible.
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````
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`````

‎docs/recipes/recipes_contact_angle.ipynb‎

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"\n",
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"# set up surface\n",
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"ext_pot = feos.ExternalPotential.LJ93(sigma_ss=3.0, epsilon_k_ss=120.0, rho_s=0.08)\n",
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"pore = feos.Pore1D(feos.Geometry.Cartesian, 50*si.ANGSTROM, ext_pot)"
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"pore = feos.Pore1D(functional, feos.Geometry.Cartesian, 50*si.ANGSTROM, ext_pot)"
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]
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},
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{
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{
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"data": {
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"text/latex": [
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"$31.99°$"
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"$31.997°$"
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],
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"text/plain": [
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"31.990466526671963°"
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"31.99653644908266°"
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]
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},
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"execution_count": 2,
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"gamma_sv = vapor_profile.interfacial_tension / si.ANGSTROM**2\n",
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"\n",
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"# calculate the vapor/liquid interfacial tension\n",
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"vle_profile = feos.PlanarInterface.from_pdgt(vle, 2048).solve()\n",
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"vle_profile = feos.Interface.planar_from_pdgt(vle, 2048).solve()\n",
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"gamma_vl = vle_profile.surface_tension\n",
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"\n",
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"# calculate the contact angle from Young's equation\n",
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],
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"metadata": {
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"kernelspec": {
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"display_name": "feos",
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"display_name": "feos_devel",
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"language": "python",
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.14.0"
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"version": "3.14.7"
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"nbformat": 4,

‎docs/recipes/recipes_surface_tension_pure.ipynb‎

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{
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"data": {
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"text/latex": [
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"$20.191\\,\\mathrm{\\frac{mN}{m}}$"
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"$20.198\\,\\mathrm{\\frac{mN}{m}}$"
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"20.190692939005643 mN/m"
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"20.19808975615558 mN/m"
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}
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"surface_tension_pdgt = (feos.PlanarInterface\n",
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"surface_tension_pdgt = (feos.Interface\n",
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" .planar_from_pdgt(vle, 1024)\n",
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" .solve()\n",
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"$20.191\\,\\mathrm{\\frac{mN}{m}}$"
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"$20.194\\,\\mathrm{\\frac{mN}{m}}$"
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"20.190693016626028 mN/m"
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"20.194223394324272 mN/m"
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}
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"source": [
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"surface_tension_tanh = (feos.PlanarInterface\n",
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" .from_tanh(vle, 1024, 100 * si.ANGSTROM, 500 * si.KELVIN)\n",
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"surface_tension_tanh = (feos.Interface\n",
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" .planar_from_tanh(vle, 1024, 100 * si.ANGSTROM, 500 * si.KELVIN)\n",
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"metadata": {
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"kernelspec": {
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"display_name": "feos_devel",
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"language": "python",
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"name": "python3"
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.13.5"
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"version": "3.14.7"
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}
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},
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"nbformat": 4,

‎docs/tutorials/dft/pcsaft_surface_tension.ipynb‎

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‎docs/tutorials/index.md‎

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# Tutorials
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You can find each of the tutorials below as jupyter notebook in the github repository in the [`examples` folder](https://github.com/feos-org/feos/tree/main/examples).
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You can find each of the tutorials below as jupyter notebook in the github repository in the [`docs/tutorials` folder](https://github.com/feos-org/feos/tree/main/docs/tutorials).
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```{eval-rst}
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.. toctree::

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