Skip to content

Commit 1ea2575

Browse files
prehnerprehner
authored
Release v0.8.0 (#266)
1 parent 8ec3ab8 commit 1ea2575

57 files changed

Lines changed: 3589 additions & 5100 deletions

File tree

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

‎CHANGELOG.md‎

Lines changed: 9 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -6,6 +6,15 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
66

77
## [Unreleased]
88

9+
## [0.8.0] - 2024-12-28
10+
### Fixed
11+
- Fixed the handling of association records in combination with induced association in PC-SAFT [#264](https://github.com/feos-org/feos/pull/264)
12+
13+
### Packaging
14+
- Updated `quantity` dependency to 0.10. [#262](https://github.com/feos-org/feos/pull/262)
15+
- Updated `num-dual` dependency to 0.11. [#262](https://github.com/feos-org/feos/pull/262)
16+
- Updated `numpy` and `PyO3` dependencies to 0.23. [#262](https://github.com/feos-org/feos/pull/262)
17+
918
## [0.7.0] - 2024-05-21
1019
### Added
1120
- Added SAFT-VR Mie equation of state. [#237](https://github.com/feos-org/feos/pull/237)

‎Cargo.toml‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
11
[package]
22
name = "feos"
3-
version = "0.7.0"
3+
version = "0.8.0"
44
authors = [
55
"Gernot Bauer <bauer@itt.uni-stuttgart.de>",
66
"Philipp Rehner <prehner@ethz.ch>",
@@ -32,12 +32,12 @@ crate-type = ["rlib", "cdylib"]
3232
[dependencies]
3333
quantity = "0.10"
3434
num-dual = "0.11"
35-
feos-core = { version = "0.7", path = "feos-core" }
36-
feos-dft = { version = "0.7", path = "feos-dft", optional = true }
37-
feos-derive = { version = "0.5", path = "feos-derive" }
35+
feos-core = { version = "0.8", path = "feos-core" }
36+
feos-dft = { version = "0.8", path = "feos-dft", optional = true }
37+
feos-derive = { version = "0.6", path = "feos-derive" }
3838
numpy = { version = "0.23", optional = true }
3939
ndarray = { version = "0.16", features = ["approx"] }
40-
petgraph = { version = "0.6", optional = true }
40+
petgraph = { version = "0.7", optional = true }
4141
thiserror = "2.0"
4242
conv = "0.3"
4343
num-traits = "0.2"
@@ -46,7 +46,7 @@ serde_json = "1.0"
4646
lazy_static = { version = "1.4", optional = true }
4747
indexmap = "2.0"
4848
rayon = { version = "1.7", optional = true }
49-
itertools = "0.13"
49+
itertools = "0.14"
5050
typenum = "1.16"
5151

5252
[dependencies.pyo3]

‎README.md‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -145,7 +145,7 @@ For a documentation of the Python API, Python examples, and a guide to the under
145145

146146
## Benchmarks
147147

148-
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.
148+
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.
149149

150150
## Developers
151151

‎docs/recipes/recipes_critical_point_pure.ipynb‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -10,7 +10,7 @@
1010
},
1111
{
1212
"cell_type": "code",
13-
"execution_count": 1,
13+
"execution_count": null,
1414
"id": "06f40029-24e4-4f91-b502-6b9265818ed8",
1515
"metadata": {},
1616
"outputs": [],
@@ -20,7 +20,7 @@
2020
"\n",
2121
"parameters = PcSaftParameters.from_json(\n",
2222
" substances=['methanol'], \n",
23-
" pure_path='../parameters/pcsaft/gross2002.json'\n",
23+
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2424
")\n",
2525
"eos = EquationOfState.pcsaft(parameters)"
2626
]
@@ -55,7 +55,7 @@
5555
],
5656
"metadata": {
5757
"kernelspec": {
58-
"display_name": "Python 3 (ipykernel)",
58+
"display_name": "feos",
5959
"language": "python",
6060
"name": "python3"
6161
},
@@ -69,7 +69,7 @@
6969
"name": "python",
7070
"nbconvert_exporter": "python",
7171
"pygments_lexer": "ipython3",
72-
"version": "3.9.7"
72+
"version": "3.9.10"
7373
}
7474
},
7575
"nbformat": 4,

‎docs/recipes/recipes_p_sat_t_boil.ipynb‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -15,13 +15,13 @@
1515
"metadata": {},
1616
"outputs": [],
1717
"source": [
18-
"from feos.si import BAR, KELVIN\n",
18+
"import si_units as si\n",
1919
"from feos.eos import EquationOfState, PhaseEquilibrium\n",
2020
"from feos.pcsaft import PcSaftParameters\n",
2121
"\n",
2222
"parameters = PcSaftParameters.from_json(\n",
2323
" substances=['methanol'], \n",
24-
" pure_path='../parameters/pcsaft/gross2002.json'\n",
24+
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2525
")\n",
2626
"eos = EquationOfState.pcsaft(parameters)"
2727
]
@@ -35,7 +35,7 @@
3535
{
3636
"data": {
3737
"text/plain": [
38-
"[156.9727578353079 kPa]"
38+
"[156.97275783530898 kPa]"
3939
]
4040
},
4141
"execution_count": 2,
@@ -45,7 +45,7 @@
4545
],
4646
"source": [
4747
"# returns pure substance vapor pressures\n",
48-
"vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * KELVIN)\n",
48+
"vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * si.KELVIN)\n",
4949
"vapor_pressure"
5050
]
5151
},
@@ -58,7 +58,7 @@
5858
{
5959
"data": {
6060
"text/plain": [
61-
"[426.1370718962783 K]"
61+
"[426.1370718962781 K]"
6262
]
6363
},
6464
"execution_count": 3,
@@ -68,14 +68,14 @@
6868
],
6969
"source": [
7070
"# returns pure substance boiling temperatures\n",
71-
"boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * BAR)\n",
71+
"boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * si.BAR)\n",
7272
"boiling_temperature"
7373
]
7474
}
7575
],
7676
"metadata": {
7777
"kernelspec": {
78-
"display_name": "Python 3 (ipykernel)",
78+
"display_name": "feos",
7979
"language": "python",
8080
"name": "python3"
8181
},
@@ -89,7 +89,7 @@
8989
"name": "python",
9090
"nbconvert_exporter": "python",
9191
"pygments_lexer": "ipython3",
92-
"version": "3.9.7"
92+
"version": "3.9.10"
9393
}
9494
},
9595
"nbformat": 4,

‎docs/recipes/recipes_phase_diagram_pure.ipynb‎

Lines changed: 16 additions & 14 deletions
Large diffs are not rendered by default.

‎docs/recipes/recipes_phase_equilibrium_pure.ipynb‎

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -10,18 +10,18 @@
1010
},
1111
{
1212
"cell_type": "code",
13-
"execution_count": 1,
13+
"execution_count": null,
1414
"id": "06f40029-24e4-4f91-b502-6b9265818ed8",
1515
"metadata": {},
1616
"outputs": [],
1717
"source": [
18-
"from feos.si import BAR, KELVIN\n",
18+
"import si_units as si\n",
1919
"from feos.eos import EquationOfState, PhaseEquilibrium\n",
2020
"from feos.pcsaft import PcSaftParameters\n",
2121
"\n",
2222
"parameters = PcSaftParameters.from_json(\n",
2323
" substances=['methanol'], \n",
24-
" pure_path='../parameters/pcsaft/gross2002.json'\n",
24+
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2525
")\n",
2626
"eos = EquationOfState.pcsaft(parameters)"
2727
]
@@ -51,7 +51,7 @@
5151
}
5252
],
5353
"source": [
54-
"vle_t = PhaseEquilibrium.pure(eos, 350 * KELVIN)\n",
54+
"vle_t = PhaseEquilibrium.pure(eos, 350 * si.KELVIN)\n",
5555
"vle_t"
5656
]
5757
},
@@ -80,14 +80,14 @@
8080
}
8181
],
8282
"source": [
83-
"vle_p = PhaseEquilibrium.pure(eos, 15 * BAR)\n",
83+
"vle_p = PhaseEquilibrium.pure(eos, 15 * si.BAR)\n",
8484
"vle_p"
8585
]
8686
}
8787
],
8888
"metadata": {
8989
"kernelspec": {
90-
"display_name": "Python 3 (ipykernel)",
90+
"display_name": "feos",
9191
"language": "python",
9292
"name": "python3"
9393
},
@@ -101,7 +101,7 @@
101101
"name": "python",
102102
"nbconvert_exporter": "python",
103103
"pygments_lexer": "ipython3",
104-
"version": "3.9.7"
104+
"version": "3.9.10"
105105
}
106106
},
107107
"nbformat": 4,

‎docs/recipes/recipes_surface_tension_diagram_pure.ipynb‎

Lines changed: 14 additions & 12 deletions
Large diffs are not rendered by default.

‎docs/recipes/recipes_surface_tension_pure.ipynb‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -15,13 +15,13 @@
1515
"metadata": {},
1616
"outputs": [],
1717
"source": [
18-
"from feos.si import *\n",
18+
"import si_units as si\n",
1919
"from feos.dft import HelmholtzEnergyFunctional, PhaseEquilibrium, PlanarInterface\n",
2020
"from feos.pcsaft import PcSaftParameters\n",
2121
"\n",
2222
"parameters = PcSaftParameters.from_json(\n",
2323
" substances=['methanol'], \n",
24-
" pure_path='../parameters/pcsaft/gross2002.json'\n",
24+
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2525
")\n",
2626
"functional = HelmholtzEnergyFunctional.pcsaft(parameters)"
2727
]
@@ -51,7 +51,7 @@
5151
}
5252
],
5353
"source": [
54-
"vle = PhaseEquilibrium.pure(functional, 350 * KELVIN)\n",
54+
"vle = PhaseEquilibrium.pure(functional, 350 * si.KELVIN)\n",
5555
"vle"
5656
]
5757
},
@@ -67,7 +67,7 @@
6767
"$20.191\\,\\mathrm{\\frac{mN}{m}}$"
6868
],
6969
"text/plain": [
70-
"20.1906936921082 mN/m"
70+
"20.190692938915628 mN/m"
7171
]
7272
},
7373
"execution_count": 3,
@@ -95,7 +95,7 @@
9595
"$20.191\\,\\mathrm{\\frac{mN}{m}}$"
9696
],
9797
"text/plain": [
98-
"20.190693551809428 mN/m"
98+
"20.190693016613086 mN/m"
9999
]
100100
},
101101
"execution_count": 4,
@@ -105,7 +105,7 @@
105105
],
106106
"source": [
107107
"surface_tension_tanh = (PlanarInterface\n",
108-
" .from_tanh(vle, 1024, 100 * ANGSTROM, 500 * KELVIN)\n",
108+
" .from_tanh(vle, 1024, 100 * si.ANGSTROM, 500 * si.KELVIN)\n",
109109
" .solve()\n",
110110
" .surface_tension\n",
111111
")\n",
@@ -115,7 +115,7 @@
115115
],
116116
"metadata": {
117117
"kernelspec": {
118-
"display_name": "Python 3 (ipykernel)",
118+
"display_name": "feos",
119119
"language": "python",
120120
"name": "python3"
121121
},
@@ -129,7 +129,7 @@
129129
"name": "python",
130130
"nbconvert_exporter": "python",
131131
"pygments_lexer": "ipython3",
132-
"version": "3.9.7"
132+
"version": "3.9.10"
133133
}
134134
},
135135
"nbformat": 4,

0 commit comments

Comments
 (0)