Release v0.4.0 (#128)

* Release v0.4.0 * bump version of feos-derive * update year on license * minor updates to readmes * Ran and updated all notebooks. Recipes all work but didnt change Co-authored-by: Gernot Bauer <[email protected]>
feos-org · Jan 27, 2023 · acc0b58 · acc0b58
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -5,6 +5,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 ## [Unreleased]
+
+## [0.4.0] - 2023-01-27
 ### Added
 - Added SAFT-VRQ Mie equation of state and Helmholtz energy functional for first order Feynman-Hibbs corrected Mie fluids. [#79](https://github.com/feos-org/feos/pull/79)
 - Added `estimator` module to documentation. [#86](https://github.com/feos-org/feos/pull/86)

diff --git a/Cargo.toml b/Cargo.toml
@@ -1,6 +1,6 @@
 [package]
 name = "feos"
-version = "0.3.0"
+version = "0.4.0"
 authors = ["Gernot Bauer <[email protected]>", "Philipp Rehner <[email protected]>"]
 edition = "2018"
 readme = "README.md"
@@ -24,9 +24,9 @@ crate-type = ["rlib", "cdylib"]
 [dependencies]
 quantity = "0.6"
 num-dual = "0.6"
-feos-core = { version = "0.3", path = "feos-core" }
-feos-dft = { version = "0.3", path = "feos-dft", optional = true }
-feos-derive = { version = "0.1", path = "feos-derive" }
+feos-core = { version = "0.4", path = "feos-core" }
+feos-dft = { version = "0.4", path = "feos-dft", optional = true }
+feos-derive = { version = "0.2", path = "feos-derive" }
 numpy = { version = "0.18", optional = true }
 ndarray = { version = "0.15", features = ["approx"] }
 petgraph = { version = "0.6", optional = true }

diff --git a/README.md b/README.md
@@ -38,7 +38,7 @@ The following models are currently published as part of the `FeOs` framework
 |`uvtheory`|equation of state for Mie fluids and mixtures|✓||
 |`saftvrqmie`|equation of state for quantum fluids and mixtures|✓|✓|
 
-The list is being expanded continuously. Currently under development are implementations of ePC-SAFT, a Helmholtz energy functional for the UV theory, and SAFT-VRQ-Mie.
+The list is being expanded continuously. Currently under development are implementations of ePC-SAFT and a Helmholtz energy functional for the UV theory.
 
 Other public repositories that implement models within the `FeOs` framework, but are currently not part of the `feos` Python package, are
 
@@ -66,7 +66,7 @@ In addition to that, utilities are provided to assist in the handling of **param
 - Modeling of heterosegmented molecules, including branched molecules.
 - Functionalities for calculating surface tensions, adsorption isotherms, pair correlation functions, and solvation free energies.
 
-## Features
+## Cargo features
 
 Without additional features activated, the command
 ```

diff --git a/docs/tutorials/dft/pcsaft/pcsaft_surface_tension.ipynb b/docs/tutorials/dft/pcsaft/pcsaft_surface_tension.ipynb
diff --git a/docs/tutorials/eos/pcsaft/pcsaft_entropy_scaling.ipynb b/docs/tutorials/eos/pcsaft/pcsaft_entropy_scaling.ipynb
diff --git a/docs/tutorials/eos/pcsaft/pcsaft_phase_diagram.ipynb b/docs/tutorials/eos/pcsaft/pcsaft_phase_diagram.ipynb
diff --git a/docs/tutorials/eos/pcsaft/pcsaft_state.ipynb b/docs/tutorials/eos/pcsaft/pcsaft_state.ipynb
@@ -13,7 +13,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 1,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -44,7 +44,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 2,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -70,7 +70,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
@@ -84,7 +84,7 @@
        "T = 300.15000 K, ρ = 7.51820 kmol/m³"
       ]
      },
-     "execution_count": 6,
+     "execution_count": 3,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -112,7 +112,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [
     {
@@ -147,7 +147,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
@@ -170,7 +170,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [
     {
@@ -200,7 +200,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [
     {
@@ -229,7 +229,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [
     {
@@ -274,7 +274,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [
     {
@@ -309,7 +309,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [
     {
@@ -342,7 +342,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [
     {
@@ -367,7 +367,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [
     {
@@ -379,7 +379,7 @@
        "0  J/mol/K"
       ]
      },
-     "execution_count": 20,
+     "execution_count": 12,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -413,7 +413,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 13,
    "metadata": {},
    "outputs": [
     {
@@ -427,7 +427,7 @@
        "T = 519.33427 K, ρ = 2.65414 kmol/m³"
       ]
      },
-     "execution_count": 24,
+     "execution_count": 13,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -439,7 +439,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 14,
    "metadata": {},
    "outputs": [
     {
@@ -477,7 +477,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 35,
+   "execution_count": 15,
    "metadata": {},
    "outputs": [
     {
@@ -493,7 +493,7 @@
        "phase 1: T = 341.53511 K, ρ = 7.07977 kmol/m³"
       ]
      },
-     "execution_count": 35,
+     "execution_count": 15,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -508,7 +508,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 36,
+   "execution_count": 16,
    "metadata": {},
    "outputs": [
     {
@@ -522,7 +522,7 @@
        "T = 341.53511 K, ρ = 7.07977 kmol/m³"
       ]
      },
-     "execution_count": 36,
+     "execution_count": 16,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -533,7 +533,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 37,
+   "execution_count": 17,
    "metadata": {},
    "outputs": [
     {
@@ -547,7 +547,7 @@
        "T = 341.53511 K, ρ = 36.63788  mol/m³"
       ]
      },
-     "execution_count": 37,
+     "execution_count": 17,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -558,7 +558,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 38,
+   "execution_count": 18,
    "metadata": {},
    "outputs": [
     {
@@ -596,7 +596,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 39,
+   "execution_count": 19,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -610,7 +610,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 40,
+   "execution_count": 20,
    "metadata": {},
    "outputs": [
     {
@@ -622,7 +622,7 @@
        " ('Dispersion', -750.1133884410586 kJ)]"
       ]
      },
-     "execution_count": 40,
+     "execution_count": 20,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -633,7 +633,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 41,
+   "execution_count": 21,
    "metadata": {},
    "outputs": [
     {
@@ -645,7 +645,7 @@
        " ('Dispersion', -260.2189020162783 MPa)]"
       ]
      },
-     "execution_count": 41,
+     "execution_count": 21,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -656,7 +656,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 42,
+   "execution_count": 22,
    "metadata": {},
    "outputs": [
     {
@@ -668,7 +668,7 @@
        " ('Dispersion', -64.60937326973789 kJ/mol)]"
       ]
      },
-     "execution_count": 42,
+     "execution_count": 22,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -688,7 +688,6 @@
    ]
   },
   {
-   "attachments": {},
    "cell_type": "markdown",
    "metadata": {},
    "source": [
@@ -797,13 +796,6 @@
     "\n",
     "Hopefully you found this example helpful. If you have comments, critique or feedback, please let us know and consider [opening an issue on github](https://github.com/feos-org/feos/issues)."
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {
@@ -822,7 +814,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.9 (default, Nov 25 2022, 14:10:45) \n[GCC 8.4.0]"
+   "version": "3.8.6"
   },
   "vscode": {
    "interpreter": {