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Release v0.8.0 (#266)
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‎CHANGELOG.md‎

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## [Unreleased]
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## [0.8.0] - 2024-12-28
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### Fixed
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- Fixed the handling of association records in combination with induced association in PC-SAFT [#264](https://github.com/feos-org/feos/pull/264)
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### Packaging
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- Updated `quantity` dependency to 0.10. [#262](https://github.com/feos-org/feos/pull/262)
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- Updated `num-dual` dependency to 0.11. [#262](https://github.com/feos-org/feos/pull/262)
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- Updated `numpy` and `PyO3` dependencies to 0.23. [#262](https://github.com/feos-org/feos/pull/262)
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## [0.7.0] - 2024-05-21
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### Added
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- Added SAFT-VR Mie equation of state. [#237](https://github.com/feos-org/feos/pull/237)

‎Cargo.toml‎

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[package]
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name = "feos"
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version = "0.7.0"
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version = "0.8.0"
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authors = [
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"Gernot Bauer <bauer@itt.uni-stuttgart.de>",
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"Philipp Rehner <prehner@ethz.ch>",
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[dependencies]
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quantity = "0.10"
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num-dual = "0.11"
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feos-core = { version = "0.7", path = "feos-core" }
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feos-dft = { version = "0.7", path = "feos-dft", optional = true }
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feos-derive = { version = "0.5", path = "feos-derive" }
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feos-core = { version = "0.8", path = "feos-core" }
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feos-dft = { version = "0.8", path = "feos-dft", optional = true }
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feos-derive = { version = "0.6", path = "feos-derive" }
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numpy = { version = "0.23", optional = true }
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ndarray = { version = "0.16", features = ["approx"] }
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petgraph = { version = "0.6", optional = true }
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petgraph = { version = "0.7", optional = true }
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thiserror = "2.0"
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conv = "0.3"
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num-traits = "0.2"
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lazy_static = { version = "1.4", optional = true }
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indexmap = "2.0"
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rayon = { version = "1.7", optional = true }
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itertools = "0.13"
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itertools = "0.14"
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typenum = "1.16"
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[dependencies.pyo3]

‎README.md‎

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## Benchmarks
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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.
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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.
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## Developers
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‎docs/recipes/recipes_critical_point_pure.ipynb‎

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},
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{
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"cell_type": "code",
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"execution_count": 1,
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"execution_count": null,
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"id": "06f40029-24e4-4f91-b502-6b9265818ed8",
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"metadata": {},
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"outputs": [],
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"\n",
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"parameters = PcSaftParameters.from_json(\n",
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" substances=['methanol'], \n",
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" pure_path='../parameters/pcsaft/gross2002.json'\n",
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" pure_path='../../parameters/pcsaft/gross2002.json'\n",
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")\n",
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"eos = EquationOfState.pcsaft(parameters)"
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]
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],
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"metadata": {
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"kernelspec": {
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"display_name": "Python 3 (ipykernel)",
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"display_name": "feos",
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"language": "python",
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"name": "python3"
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},
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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": "3.9.7"
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"version": "3.9.10"
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},
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"nbformat": 4,

‎docs/recipes/recipes_p_sat_t_boil.ipynb‎

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"metadata": {},
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"outputs": [],
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"source": [
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"from feos.si import BAR, KELVIN\n",
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"import si_units as si\n",
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"from feos.eos import EquationOfState, PhaseEquilibrium\n",
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"from feos.pcsaft import PcSaftParameters\n",
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"\n",
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"parameters = PcSaftParameters.from_json(\n",
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" substances=['methanol'], \n",
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" pure_path='../parameters/pcsaft/gross2002.json'\n",
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" pure_path='../../parameters/pcsaft/gross2002.json'\n",
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")\n",
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"eos = EquationOfState.pcsaft(parameters)"
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{
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"data": {
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"text/plain": [
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"[156.9727578353079 kPa]"
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"[156.97275783530898 kPa]"
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]
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],
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"source": [
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"# returns pure substance vapor pressures\n",
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"vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * KELVIN)\n",
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"vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * si.KELVIN)\n",
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"vapor_pressure"
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"data": {
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"[426.1370718962783 K]"
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"[426.1370718962781 K]"
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],
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"# returns pure substance boiling temperatures\n",
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"boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * BAR)\n",
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"boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * si.BAR)\n",
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}
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"metadata": {
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"display_name": "feos",
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"name": "python",
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"nbconvert_exporter": "python",
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‎docs/recipes/recipes_phase_diagram_pure.ipynb‎

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‎docs/recipes/recipes_phase_equilibrium_pure.ipynb‎

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"execution_count": null,
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"source": [
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"from feos.si import BAR, KELVIN\n",
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"import si_units as si\n",
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"from feos.eos import EquationOfState, PhaseEquilibrium\n",
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"from feos.pcsaft import PcSaftParameters\n",
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"parameters = PcSaftParameters.from_json(\n",
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" pure_path='../parameters/pcsaft/gross2002.json'\n",
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" pure_path='../../parameters/pcsaft/gross2002.json'\n",
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"eos = EquationOfState.pcsaft(parameters)"
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"source": [
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"vle_t = PhaseEquilibrium.pure(eos, 350 * KELVIN)\n",
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"vle_t = PhaseEquilibrium.pure(eos, 350 * si.KELVIN)\n",
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"vle_t"
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}
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"vle_p = PhaseEquilibrium.pure(eos, 15 * BAR)\n",
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"vle_p = PhaseEquilibrium.pure(eos, 15 * si.BAR)\n",
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"name": "python",
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"nbconvert_exporter": "python",
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‎docs/recipes/recipes_surface_tension_diagram_pure.ipynb‎

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‎docs/recipes/recipes_surface_tension_pure.ipynb‎

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"source": [
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"from feos.si import *\n",
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"import si_units as si\n",
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"from feos.dft import HelmholtzEnergyFunctional, PhaseEquilibrium, PlanarInterface\n",
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"parameters = PcSaftParameters.from_json(\n",
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" pure_path='../parameters/pcsaft/gross2002.json'\n",
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" pure_path='../../parameters/pcsaft/gross2002.json'\n",
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"source": [
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"vle = PhaseEquilibrium.pure(functional, 350 * si.KELVIN)\n",
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"20.190692938915628 mN/m"
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"20.190693551809428 mN/m"
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"20.190693016613086 mN/m"
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" .from_tanh(vle, 1024, 100 * ANGSTROM, 500 * KELVIN)\n",
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" .from_tanh(vle, 1024, 100 * si.ANGSTROM, 500 * si.KELVIN)\n",
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"metadata": {
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"name": "python",
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"version": "3.9.7"
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"version": "3.9.10"
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"nbformat": 4,

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