deploy: 0fc8bfa

.doctrees/nbsphinx/tutorials/dft/pcsaft/pcsaft_surface_tension.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "6d584c6e",
+   "id": "957af876",
    "metadata": {},
    "source": [
     "# Surface tension using PC-SAFT Helmholtz energy functionals\n",
@@ -16,7 +16,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "44cbad7a",
+   "id": "c8de5db0",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "ad03d257",
+   "id": "9857dfac",
    "metadata": {},
    "source": [
     "### Water parameters for PC-SAFT \n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "41aae19c",
+   "id": "219eb1a4",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -63,7 +63,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c79f9b81",
+   "id": "6a3867c8",
    "metadata": {},
    "source": [
     "Let's first compute the critical point. We will make use of the critical temperature later."
@@ -72,7 +72,7 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "253250b5",
+   "id": "5dc64fc9",
    "metadata": {},
    "outputs": [
     {
@@ -98,15 +98,15 @@
   },
   {
    "cell_type": "markdown",
-   "id": "351823df",
+   "id": "e0c37c45",
    "metadata": {},
    "source": [
     "As you can see, the model overestimates the critical temperature."
    ]
   },
   {
    "cell_type": "markdown",
-   "id": "6ec5b749",
+   "id": "5785b7e2",
    "metadata": {},
    "source": [
     "## Surface tension for single VLE\n",
@@ -120,7 +120,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "efa3059a",
+   "id": "73cc98b9",
    "metadata": {},
    "source": [
     "For the VLE, we use the `PhaseEquilibrium.pure` method. Here for $T = 300$ Kelvin."
@@ -129,7 +129,7 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "640271a4",
+   "id": "8646a9be",
    "metadata": {},
    "outputs": [
     {
@@ -157,7 +157,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "33dac7b3",
+   "id": "d90d2b36",
    "metadata": {},
    "source": [
     "Next, we initialize the density profile. For the surface tension, a 1D DFT calculation in Cartesian coordinates is conducted. Thus, the density profile will be an 1D array (we have a single substance). \n",
@@ -172,7 +172,7 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "a3da3547",
+   "id": "889f514d",
    "metadata": {},
    "outputs": [
     {
@@ -197,7 +197,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "cd1ce528",
+   "id": "8f4786a6",
    "metadata": {},
    "source": [
     "The above method does not yet run a calculation. If we try to extract the surface tension, it will return `None`. Let's store the initial density profile for a later comparison."
@@ -206,7 +206,7 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "fe0ceba6",
+   "id": "a7609c76",
    "metadata": {},
    "outputs": [
     {
@@ -226,7 +226,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "4126daef",
+   "id": "394611a7",
    "metadata": {},
    "source": [
     "To calculate the equilibrium density profile, we have to call the `solve()` method:"
@@ -235,7 +235,7 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "ff3ecc72",
+   "id": "a700984c",
    "metadata": {},
    "outputs": [
     {
@@ -254,7 +254,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "677def7b",
+   "id": "5ca4ffc9",
    "metadata": {},
    "source": [
     "`solve()` calculates the equilibrium density profile and returns the `PlanarInterface` object so that we can readily extract the `surface_tension`.\n",
@@ -265,7 +265,7 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "45ee841b",
+   "id": "95148193",
    "metadata": {},
    "outputs": [
     {
@@ -294,7 +294,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "6660bb50",
+   "id": "75a67c93",
    "metadata": {},
    "source": [
     "## Comparison to NIST data using `SurfaceTensionDiagram`\n",
@@ -305,7 +305,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "8e9e3a9f",
+   "id": "5d51efac",
    "metadata": {},
    "outputs": [
     {
@@ -543,7 +543,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "166300f6",
+   "id": "bc9253e3",
    "metadata": {},
    "source": [
     "For the `SurfaceTensionDiagram`, we need to provide the VLE's. We compute those using the `PhaseDiagram` object (here for 50 temperatures between 275 Kelvin and the critical temperature) from which we get a list of `PhaseEquilibrium`s via the `states` filed. The `SurfaceTensionDiagram` is nice, because we can reuse equilibrium density profiles from prior iterations as input for the next iteration. It's therefore typically faster and more stable than an \"naive\" implementation by hand.\n",
@@ -554,7 +554,7 @@
   {
    "cell_type": "code",
    "execution_count": 10,
-   "id": "46b8b936",
+   "id": "4c1b01fb",
    "metadata": {},
    "outputs": [
     {
@@ -584,7 +584,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "fb887bb5",
+   "id": "1297c6be",
    "metadata": {},
    "source": [
     "We now can extract all surface tensions via `surface_tension` as well as the liquid and vapor states via the `liquid` and `vapor` getters, respectively. Let's store the results in a pandas `DataFrame` to make plotting easier."
@@ -593,7 +593,7 @@
   {
    "cell_type": "code",
    "execution_count": 11,
-   "id": "d90fb002",
+   "id": "49aae22d",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -609,7 +609,7 @@
   {
    "cell_type": "code",
    "execution_count": 12,
-   "id": "dfc54dab",
+   "id": "4ef94c4d",
    "metadata": {},
    "outputs": [
     {
@@ -640,7 +640,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "07b22d2b",
+   "id": "42af00b9",
    "metadata": {},
    "source": [
     "## Concluding remkars\n",

.doctrees/nbsphinx/tutorials/eos/pcsaft/pcsaft_entropy_scaling.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "951c2c9b",
+   "id": "dc936a8b",
    "metadata": {},
    "source": [
     "# Entropy scaling of pure substances\n",
@@ -19,7 +19,7 @@
   {
    "cell_type": "code",
    "execution_count": 1,
-   "id": "040608ae",
+   "id": "bccab938",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -38,7 +38,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "91f90b0b",
+   "id": "0ab533e7",
    "metadata": {},
    "source": [
     "## PC-SAFT (individual component parameters)\n",
@@ -49,7 +49,7 @@
   {
    "cell_type": "code",
    "execution_count": 2,
-   "id": "83f593c1",
+   "id": "f3cf306b",
    "metadata": {},
    "outputs": [
     {
@@ -82,7 +82,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9b3761e3",
+   "id": "f0972930",
    "metadata": {},
    "source": [
     "## PC-SAFT homo-GC\n",
@@ -93,7 +93,7 @@
   {
    "cell_type": "code",
    "execution_count": 3,
-   "id": "6efac49b",
+   "id": "580b24f4",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -160,7 +160,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "dff3775f",
+   "id": "b15cf2d2",
    "metadata": {},
    "source": [
     "### Build equations of state\n",
@@ -171,7 +171,7 @@
   {
    "cell_type": "code",
    "execution_count": 4,
-   "id": "7d7307c7",
+   "id": "24601115",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -185,7 +185,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "0e08636d",
+   "id": "9d46dd38",
    "metadata": {},
    "source": [
     "### Compare parameters"
@@ -194,7 +194,7 @@
   {
    "cell_type": "code",
    "execution_count": 5,
-   "id": "6862df2e",
+   "id": "e00107fa",
    "metadata": {},
    "outputs": [
     {
@@ -213,7 +213,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "a8c2f66f",
+   "id": "618b3b05",
    "metadata": {},
    "source": [
     "## Compare methods to NIST data (T = 450 K)\n",
@@ -224,7 +224,7 @@
   {
    "cell_type": "code",
    "execution_count": 6,
-   "id": "0af1c9cb",
+   "id": "75fcfcb4",
    "metadata": {},
    "outputs": [
     {
@@ -396,7 +396,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "989389b8",
+   "id": "9aacd2f6",
    "metadata": {},
    "source": [
     "We loop through experimental data, read temperature, pressure and the phase (liquid or vapor) and generate `State` objects for the experimental conditions. Then, we compute the residual molar entropy and the logarithmic reduced viscosity."
@@ -405,7 +405,7 @@
   {
    "cell_type": "code",
    "execution_count": 7,
-   "id": "ea3eb16b",
+   "id": "8c047345",
    "metadata": {},
    "outputs": [
     {
@@ -560,7 +560,7 @@
   {
    "cell_type": "code",
    "execution_count": 8,
-   "id": "29e68c4f",
+   "id": "35ff21e5",
    "metadata": {},
    "outputs": [
     {
@@ -591,7 +591,7 @@
   {
    "cell_type": "code",
    "execution_count": 9,
-   "id": "bad5f1f1",
+   "id": "265ce023",
    "metadata": {},
    "outputs": [
     {

_sources/api/generated/feos.cubic.ChemicalRecord.from_smiles.rst.txt

@@ -0,0 +1,11 @@
+.. raw:: html
+
+    </div>
+    <div class=col-md-9 content>
+
+feos.cubic.ChemicalRecord.from\_smiles
+======================================
+
+.. currentmodule:: feos.cubic
+
+.. automethod:: ChemicalRecord.from_smiles

_sources/api/generated/feos.cubic.ChemicalRecord.rst.txt

@@ -20,6 +20,7 @@ feos.cubic.ChemicalRecord
 
       ~ChemicalRecord.__init__
       ~ChemicalRecord.from_json_str
+      ~ChemicalRecord.from_smiles
       ~ChemicalRecord.to_json_str