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Go back to building python module fully in Rust (#309)
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‎docs/recipes/recipes_critical_point_pure.ipynb‎

Lines changed: 4 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -15,14 +15,13 @@
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"metadata": {},
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"outputs": [],
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"source": [
18-
"from feos import EquationOfState, State\n",
19-
"from feos.parameters import Parameters\n",
18+
"import feos\n",
2019
"\n",
21-
"parameters = Parameters.from_json(\n",
20+
"parameters = feos.Parameters.from_json(\n",
2221
" substances=['methanol'], \n",
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" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2423
")\n",
25-
"eos = EquationOfState.pcsaft(parameters)"
24+
"eos = feos.EquationOfState.pcsaft(parameters)"
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]
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},
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{
@@ -48,7 +47,7 @@
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}
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],
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"source": [
51-
"critical_point = State.critical_point(eos)\n",
50+
"critical_point = feos.State.critical_point(eos)\n",
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"critical_point"
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]
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}

‎docs/recipes/recipes_p_sat_t_boil.ipynb‎

Lines changed: 5 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -16,14 +16,13 @@
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"outputs": [],
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"source": [
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"import si_units as si\n",
19-
"from feos import EquationOfState, PhaseEquilibrium\n",
20-
"from feos.parameters import Parameters\n",
19+
"import feos\n",
2120
"\n",
22-
"parameters = Parameters.from_json(\n",
21+
"parameters = feos.Parameters.from_json(\n",
2322
" substances=['methanol'], \n",
2423
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2524
")\n",
26-
"eos = EquationOfState.pcsaft(parameters)"
25+
"eos = feos.EquationOfState.pcsaft(parameters)"
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]
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},
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{
@@ -45,7 +44,7 @@
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],
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"source": [
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"# returns pure substance vapor pressures\n",
48-
"vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * si.KELVIN)\n",
47+
"vapor_pressure = feos.PhaseEquilibrium.vapor_pressure(eos, 350 * si.KELVIN)\n",
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"vapor_pressure"
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]
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},
@@ -68,7 +67,7 @@
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],
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"source": [
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"# returns pure substance boiling temperatures\n",
71-
"boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * si.BAR)\n",
70+
"boiling_temperature = feos.PhaseEquilibrium.boiling_temperature(eos, 15 * si.BAR)\n",
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"boiling_temperature"
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]
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}

‎docs/recipes/recipes_phase_diagram_pure.ipynb‎

Lines changed: 4 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -15,8 +15,7 @@
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"metadata": {},
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"outputs": [],
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"source": [
18-
"from feos import EquationOfState, PhaseDiagram\n",
19-
"from feos.parameters import Parameters\n",
18+
"import feos\n",
2019
"import si_units as si\n",
2120
"import matplotlib.pyplot as plt\n",
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"import seaborn as sns\n",
@@ -35,12 +34,12 @@
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"metadata": {},
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"outputs": [],
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"source": [
38-
"parameters = Parameters.from_json(\n",
37+
"parameters = feos.Parameters.from_json(\n",
3938
" substances=['methanol'], \n",
4039
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
4140
")\n",
42-
"eos = EquationOfState.pcsaft(parameters)\n",
43-
"phase_diagram = PhaseDiagram.pure(eos, 150.0 * si.KELVIN, 201)"
41+
"eos = feos.EquationOfState.pcsaft(parameters)\n",
42+
"phase_diagram = feos.PhaseDiagram.pure(eos, 150.0 * si.KELVIN, 201)"
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]
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},
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{

‎docs/recipes/recipes_phase_equilibrium_pure.ipynb‎

Lines changed: 5 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -16,14 +16,13 @@
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"outputs": [],
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"source": [
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"import si_units as si\n",
19-
"from feos import EquationOfState, PhaseEquilibrium\n",
20-
"from feos.parameters import Parameters\n",
19+
"import feos\n",
2120
"\n",
22-
"parameters = Parameters.from_json(\n",
21+
"parameters = feos.Parameters.from_json(\n",
2322
" substances=['methanol'], \n",
2423
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2524
")\n",
26-
"eos = EquationOfState.pcsaft(parameters)"
25+
"eos = feos.EquationOfState.pcsaft(parameters)"
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]
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},
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{
@@ -51,7 +50,7 @@
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}
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],
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"source": [
54-
"vle_t = PhaseEquilibrium.pure(eos, 350 * si.KELVIN)\n",
53+
"vle_t = feos.PhaseEquilibrium.pure(eos, 350 * si.KELVIN)\n",
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"vle_t"
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]
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},
@@ -80,7 +79,7 @@
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}
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],
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"source": [
83-
"vle_p = PhaseEquilibrium.pure(eos, 15 * si.BAR)\n",
82+
"vle_p = feos.PhaseEquilibrium.pure(eos, 15 * si.BAR)\n",
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"vle_p"
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]
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}

‎docs/recipes/recipes_surface_tension_diagram_pure.ipynb‎

Lines changed: 5 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -15,9 +15,7 @@
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"metadata": {},
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"outputs": [],
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"source": [
18-
"from feos import PhaseDiagram\n",
19-
"from feos.dft import HelmholtzEnergyFunctional, SurfaceTensionDiagram\n",
20-
"from feos.parameters import Parameters\n",
18+
"import feos\n",
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"import si_units as si\n",
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"import matplotlib.pyplot as plt\n",
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"import seaborn as sns\n",
@@ -36,11 +34,11 @@
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"metadata": {},
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"outputs": [],
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"source": [
39-
"parameters = Parameters.from_json(\n",
37+
"parameters = feos.Parameters.from_json(\n",
4038
" substances=['methanol'], \n",
4139
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
4240
")\n",
43-
"functional = HelmholtzEnergyFunctional.pcsaft(parameters)"
41+
"functional = feos.HelmholtzEnergyFunctional.pcsaft(parameters)"
4442
]
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},
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{
@@ -50,7 +48,7 @@
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"metadata": {},
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"outputs": [],
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"source": [
53-
"phase_diagram = PhaseDiagram.pure(functional, 150 * si.KELVIN, 25)"
51+
"phase_diagram = feos.PhaseDiagram.pure(functional, 150 * si.KELVIN, 25)"
5452
]
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},
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{
@@ -60,7 +58,7 @@
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"metadata": {},
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"outputs": [],
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"source": [
63-
"st_diagram = SurfaceTensionDiagram(\n",
61+
"st_diagram = feos.SurfaceTensionDiagram(\n",
6462
" phase_diagram.states,\n",
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" n_grid=1024\n",
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")"

‎docs/recipes/recipes_surface_tension_pure.ipynb‎

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Original file line numberDiff line numberDiff line change
@@ -16,15 +16,13 @@
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"outputs": [],
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"source": [
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"import si_units as si\n",
19-
"from feos import PhaseEquilibrium\n",
20-
"from feos.dft import HelmholtzEnergyFunctional, PlanarInterface\n",
21-
"from feos.parameters import Parameters\n",
19+
"import feos\n",
2220
"\n",
23-
"parameters = Parameters.from_json(\n",
21+
"parameters = feos.Parameters.from_json(\n",
2422
" substances=['methanol'], \n",
2523
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
2624
")\n",
27-
"functional = HelmholtzEnergyFunctional.pcsaft(parameters)"
25+
"functional = feos.HelmholtzEnergyFunctional.pcsaft(parameters)"
2826
]
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},
3028
{
@@ -52,7 +50,7 @@
5250
}
5351
],
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"source": [
55-
"vle = PhaseEquilibrium.pure(functional, 350 * si.KELVIN)\n",
53+
"vle = feos.PhaseEquilibrium.pure(functional, 350 * si.KELVIN)\n",
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"vle"
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]
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},
@@ -77,7 +75,7 @@
7775
}
7876
],
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"source": [
80-
"surface_tension_pdgt = (PlanarInterface\n",
78+
"surface_tension_pdgt = (feos.PlanarInterface\n",
8179
" .from_pdgt(vle, 1024)\n",
8280
" .solve()\n",
8381
" .surface_tension)\n",
@@ -105,7 +103,7 @@
105103
}
106104
],
107105
"source": [
108-
"surface_tension_tanh = (PlanarInterface\n",
106+
"surface_tension_tanh = (feos.PlanarInterface\n",
109107
" .from_tanh(vle, 1024, 100 * si.ANGSTROM, 500 * si.KELVIN)\n",
110108
" .solve()\n",
111109
" .surface_tension\n",

‎docs/tutorials/dft/pcsaft_surface_tension.ipynb‎

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Original file line numberDiff line numberDiff line change
@@ -20,10 +20,7 @@
2020
"metadata": {},
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"outputs": [],
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"source": [
23-
"from feos.parameters import Parameters\n",
24-
"from feos.dft import HelmholtzEnergyFunctional, PlanarInterface, SurfaceTensionDiagram\n",
25-
"from feos import State, PhaseEquilibrium, PhaseDiagram\n",
26-
"\n",
23+
"import feos\n",
2724
"import si_units as si\n",
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"import matplotlib.pyplot as plt\n",
2926
"import pandas as pd\n",
@@ -55,11 +52,11 @@
5552
"outputs": [],
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"source": [
5754
"# Equation of state object.\n",
58-
"parameters = Parameters.from_json(\n",
55+
"parameters = feos.Parameters.from_json(\n",
5956
" ['water_2B'], \n",
6057
" '../../../parameters/pcsaft/rehner2020.json'\n",
6158
")\n",
62-
"pcsaft = HelmholtzEnergyFunctional.pcsaft(parameters)"
59+
"pcsaft = feos.HelmholtzEnergyFunctional.pcsaft(parameters)"
6360
]
6461
},
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{
@@ -93,7 +90,7 @@
9390
}
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],
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"source": [
96-
"cp = State.critical_point(pcsaft)\n",
93+
"cp = feos.State.critical_point(pcsaft)\n",
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"cp"
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]
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},
@@ -152,7 +149,7 @@
152149
}
153150
],
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"source": [
155-
"vle = PhaseEquilibrium.pure(pcsaft, 300*si.KELVIN)\n",
152+
"vle = feos.PhaseEquilibrium.pure(pcsaft, 300*si.KELVIN)\n",
156153
"vle"
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]
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},
@@ -180,14 +177,14 @@
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"name": "stdout",
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"output_type": "stream",
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"text": [
183-
"CPU times: user 442 μs, sys: 14 μs, total: 456 μs\n",
184-
"Wall time: 435 μs\n"
180+
"CPU times: user 367 μs, sys: 10 μs, total: 377 μs\n",
181+
"Wall time: 363 μs\n"
185182
]
186183
}
187184
],
188185
"source": [
189186
"%%time\n",
190-
"interface = PlanarInterface.from_tanh(\n",
187+
"interface = feos.PlanarInterface.from_tanh(\n",
191188
" vle=vle, \n",
192189
" n_grid=512, \n",
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" l_grid=100*si.ANGSTROM, \n",
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"name": "stdout",
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"output_type": "stream",
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"text": [
246-
"CPU times: user 14.3 ms, sys: 0 ns, total: 14.3 ms\n",
247-
"Wall time: 14.2 ms\n"
243+
"CPU times: user 11.8 ms, sys: 1.02 ms, total: 12.8 ms\n",
244+
"Wall time: 12.7 ms\n"
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]
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}
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],
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562559
"name": "stdout",
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"output_type": "stream",
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"text": [
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"CPU times: user 621 ms, sys: 172 μs, total: 621 ms\n",
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"Wall time: 618 ms\n"
562+
"CPU times: user 523 ms, sys: 3.87 ms, total: 526 ms\n",
563+
"Wall time: 525 ms\n"
567564
]
568565
}
569566
],
570567
"source": [
571568
"%%time\n",
572-
"vles = PhaseDiagram.pure(\n",
569+
"vles = feos.PhaseDiagram.pure(\n",
573570
" pcsaft, \n",
574571
" 275*si.KELVIN, \n",
575572
" 50,\n",
576573
" critical_temperature=cp.temperature\n",
577574
")\n",
578-
"sfts = SurfaceTensionDiagram(\n",
575+
"sfts = feos.SurfaceTensionDiagram(\n",
579576
" vles.states, \n",
580577
" n_grid=512, \n",
581578
" l_grid=100*si.ANGSTROM, \n",

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