Release v0.8.0 (#266)

feos-org · Jan 8, 2025 · 1ea2575 · 1ea2575
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -6,6 +6,15 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+## [0.8.0] - 2024-12-28
+### Fixed
+- Fixed the handling of association records in combination with induced association in PC-SAFT [#264](https://github.com/feos-org/feos/pull/264)
+
+### Packaging
+- Updated `quantity` dependency to 0.10. [#262](https://github.com/feos-org/feos/pull/262)
+- Updated `num-dual` dependency to 0.11. [#262](https://github.com/feos-org/feos/pull/262)
+- Updated `numpy` and `PyO3` dependencies to 0.23. [#262](https://github.com/feos-org/feos/pull/262)
+
 ## [0.7.0] - 2024-05-21
 ### Added
 - Added SAFT-VR Mie equation of state. [#237](https://github.com/feos-org/feos/pull/237)

diff --git a/Cargo.toml b/Cargo.toml
@@ -1,6 +1,6 @@
 [package]
 name = "feos"
-version = "0.7.0"
+version = "0.8.0"
 authors = [
     "Gernot Bauer <[email protected]>",
     "Philipp Rehner <[email protected]>",
@@ -32,12 +32,12 @@ crate-type = ["rlib", "cdylib"]
 [dependencies]
 quantity = "0.10"
 num-dual = "0.11"
-feos-core = { version = "0.7", path = "feos-core" }
-feos-dft = { version = "0.7", path = "feos-dft", optional = true }
-feos-derive = { version = "0.5", path = "feos-derive" }
+feos-core = { version = "0.8", path = "feos-core" }
+feos-dft = { version = "0.8", path = "feos-dft", optional = true }
+feos-derive = { version = "0.6", path = "feos-derive" }
 numpy = { version = "0.23", optional = true }
 ndarray = { version = "0.16", features = ["approx"] }
-petgraph = { version = "0.6", optional = true }
+petgraph = { version = "0.7", optional = true }
 thiserror = "2.0"
 conv = "0.3"
 num-traits = "0.2"
@@ -46,7 +46,7 @@ serde_json = "1.0"
 lazy_static = { version = "1.4", optional = true }
 indexmap = "2.0"
 rayon = { version = "1.7", optional = true }
-itertools = "0.13"
+itertools = "0.14"
 typenum = "1.16"
 
 [dependencies.pyo3]

diff --git a/README.md b/README.md
@@ -145,7 +145,7 @@ For a documentation of the Python API, Python examples, and a guide to the under
 
 ## Benchmarks
 
-Check out the [benches](https://github.com/feos-org/feos/tree/main/benches) directory for information about provided Rust benchmarks and how to run them.
+Check out the [benches](https://github.com/feos-org/feos/tree/main/feos-benchmarks) directory for information about provided Rust benchmarks and how to run them.
 
 ## Developers
 

diff --git a/docs/recipes/recipes_critical_point_pure.ipynb b/docs/recipes/recipes_critical_point_pure.ipynb
@@ -10,7 +10,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "id": "06f40029-24e4-4f91-b502-6b9265818ed8",
    "metadata": {},
    "outputs": [],
@@ -20,7 +20,7 @@
     "\n",
     "parameters = PcSaftParameters.from_json(\n",
     "    substances=['methanol'], \n",
-    "    pure_path='../parameters/pcsaft/gross2002.json'\n",
+    "    pure_path='../../parameters/pcsaft/gross2002.json'\n",
     ")\n",
     "eos = EquationOfState.pcsaft(parameters)"
    ]
@@ -55,7 +55,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3 (ipykernel)",
+   "display_name": "feos",
    "language": "python",
    "name": "python3"
   },
@@ -69,7 +69,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.9.10"
   }
  },
  "nbformat": 4,

diff --git a/docs/recipes/recipes_p_sat_t_boil.ipynb b/docs/recipes/recipes_p_sat_t_boil.ipynb
@@ -15,13 +15,13 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from feos.si import BAR, KELVIN\n",
+    "import si_units as si\n",
     "from feos.eos import EquationOfState, PhaseEquilibrium\n",
     "from feos.pcsaft import PcSaftParameters\n",
     "\n",
     "parameters = PcSaftParameters.from_json(\n",
     "    substances=['methanol'], \n",
-    "    pure_path='../parameters/pcsaft/gross2002.json'\n",
+    "    pure_path='../../parameters/pcsaft/gross2002.json'\n",
     ")\n",
     "eos = EquationOfState.pcsaft(parameters)"
    ]
@@ -35,7 +35,7 @@
     {
      "data": {
       "text/plain": [
-       "[156.9727578353079 kPa]"
+       "[156.97275783530898 kPa]"
       ]
      },
      "execution_count": 2,
@@ -45,7 +45,7 @@
    ],
    "source": [
     "# returns pure substance vapor pressures\n",
-    "vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * KELVIN)\n",
+    "vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * si.KELVIN)\n",
     "vapor_pressure"
    ]
   },
@@ -58,7 +58,7 @@
     {
      "data": {
       "text/plain": [
-       "[426.1370718962783 K]"
+       "[426.1370718962781 K]"
       ]
      },
      "execution_count": 3,
@@ -68,14 +68,14 @@
    ],
    "source": [
     "# returns pure substance boiling temperatures\n",
-    "boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * BAR)\n",
+    "boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * si.BAR)\n",
     "boiling_temperature"
    ]
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3 (ipykernel)",
+   "display_name": "feos",
    "language": "python",
    "name": "python3"
   },
@@ -89,7 +89,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.9.10"
   }
  },
  "nbformat": 4,

diff --git a/docs/recipes/recipes_phase_diagram_pure.ipynb b/docs/recipes/recipes_phase_diagram_pure.ipynb
diff --git a/docs/recipes/recipes_phase_equilibrium_pure.ipynb b/docs/recipes/recipes_phase_equilibrium_pure.ipynb
@@ -10,18 +10,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "id": "06f40029-24e4-4f91-b502-6b9265818ed8",
    "metadata": {},
    "outputs": [],
    "source": [
-    "from feos.si import BAR, KELVIN\n",
+    "import si_units as si\n",
     "from feos.eos import EquationOfState, PhaseEquilibrium\n",
     "from feos.pcsaft import PcSaftParameters\n",
     "\n",
     "parameters = PcSaftParameters.from_json(\n",
     "    substances=['methanol'], \n",
-    "    pure_path='../parameters/pcsaft/gross2002.json'\n",
+    "    pure_path='../../parameters/pcsaft/gross2002.json'\n",
     ")\n",
     "eos = EquationOfState.pcsaft(parameters)"
    ]
@@ -51,7 +51,7 @@
     }
    ],
    "source": [
-    "vle_t = PhaseEquilibrium.pure(eos, 350 * KELVIN)\n",
+    "vle_t = PhaseEquilibrium.pure(eos, 350 * si.KELVIN)\n",
     "vle_t"
    ]
   },
@@ -80,14 +80,14 @@
     }
    ],
    "source": [
-    "vle_p = PhaseEquilibrium.pure(eos, 15 * BAR)\n",
+    "vle_p = PhaseEquilibrium.pure(eos, 15 * si.BAR)\n",
     "vle_p"
    ]
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3 (ipykernel)",
+   "display_name": "feos",
    "language": "python",
    "name": "python3"
   },
@@ -101,7 +101,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.9.10"
   }
  },
  "nbformat": 4,

diff --git a/docs/recipes/recipes_surface_tension_diagram_pure.ipynb b/docs/recipes/recipes_surface_tension_diagram_pure.ipynb
diff --git a/docs/recipes/recipes_surface_tension_pure.ipynb b/docs/recipes/recipes_surface_tension_pure.ipynb
@@ -15,13 +15,13 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from feos.si import *\n",
+    "import si_units as si\n",
     "from feos.dft import HelmholtzEnergyFunctional, PhaseEquilibrium, PlanarInterface\n",
     "from feos.pcsaft import PcSaftParameters\n",
     "\n",
     "parameters = PcSaftParameters.from_json(\n",
     "    substances=['methanol'], \n",
-    "    pure_path='../parameters/pcsaft/gross2002.json'\n",
+    "    pure_path='../../parameters/pcsaft/gross2002.json'\n",
     ")\n",
     "functional = HelmholtzEnergyFunctional.pcsaft(parameters)"
    ]
@@ -51,7 +51,7 @@
     }
    ],
    "source": [
-    "vle = PhaseEquilibrium.pure(functional, 350 * KELVIN)\n",
+    "vle = PhaseEquilibrium.pure(functional, 350 * si.KELVIN)\n",
     "vle"
    ]
   },
@@ -67,7 +67,7 @@
        "$20.191\\,\\mathrm{\\frac{mN}{m}}$"
       ],
       "text/plain": [
-       "20.1906936921082 mN/m"
+       "20.190692938915628 mN/m"
       ]
      },
      "execution_count": 3,
@@ -95,7 +95,7 @@
        "$20.191\\,\\mathrm{\\frac{mN}{m}}$"
       ],
       "text/plain": [
-       "20.190693551809428 mN/m"
+       "20.190693016613086 mN/m"
       ]
      },
      "execution_count": 4,
@@ -105,7 +105,7 @@
    ],
    "source": [
     "surface_tension_tanh = (PlanarInterface\n",
-    "    .from_tanh(vle, 1024, 100 * ANGSTROM, 500 * KELVIN)\n",
+    "    .from_tanh(vle, 1024, 100 * si.ANGSTROM, 500 * si.KELVIN)\n",
     "    .solve()\n",
     "    .surface_tension\n",
     ")\n",
@@ -115,7 +115,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3 (ipykernel)",
+   "display_name": "feos",
    "language": "python",
    "name": "python3"
   },
@@ -129,7 +129,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.7"
+   "version": "3.9.10"
   }
  },
  "nbformat": 4,