Skip to content

Go back to building python module fully in Rust #309

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
prehner merged 1 commit into from
Oct 30, 2025
Merged

Go back to building python module fully in Rust #309

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
9 changes: 4 additions & 5 deletions docs/recipes/recipes_critical_point_pure.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,14 +15,13 @@
"metadata": {},
"outputs": [],
"source": [
"from feos import EquationOfState, State\n",
"from feos.parameters import Parameters\n",
"import feos\n",
"\n",
"parameters = Parameters.from_json(\n",
"parameters = feos.Parameters.from_json(\n",
" substances=['methanol'], \n",
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
")\n",
"eos = EquationOfState.pcsaft(parameters)"
"eos = feos.EquationOfState.pcsaft(parameters)"
]
},
{
Expand All @@ -48,7 +47,7 @@
}
],
"source": [
"critical_point = State.critical_point(eos)\n",
"critical_point = feos.State.critical_point(eos)\n",
"critical_point"
]
}
Expand Down
11 changes: 5 additions & 6 deletions docs/recipes/recipes_p_sat_t_boil.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -16,14 +16,13 @@
"outputs": [],
"source": [
"import si_units as si\n",
"from feos import EquationOfState, PhaseEquilibrium\n",
"from feos.parameters import Parameters\n",
"import feos\n",
"\n",
"parameters = Parameters.from_json(\n",
"parameters = feos.Parameters.from_json(\n",
" substances=['methanol'], \n",
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
")\n",
"eos = EquationOfState.pcsaft(parameters)"
"eos = feos.EquationOfState.pcsaft(parameters)"
]
},
{
Expand All @@ -45,7 +44,7 @@
],
"source": [
"# returns pure substance vapor pressures\n",
"vapor_pressure = PhaseEquilibrium.vapor_pressure(eos, 350 * si.KELVIN)\n",
"vapor_pressure = feos.PhaseEquilibrium.vapor_pressure(eos, 350 * si.KELVIN)\n",
"vapor_pressure"
]
},
Expand All @@ -68,7 +67,7 @@
],
"source": [
"# returns pure substance boiling temperatures\n",
"boiling_temperature = PhaseEquilibrium.boiling_temperature(eos, 15 * si.BAR)\n",
"boiling_temperature = feos.PhaseEquilibrium.boiling_temperature(eos, 15 * si.BAR)\n",
"boiling_temperature"
]
}
Expand Down
9 changes: 4 additions & 5 deletions docs/recipes/recipes_phase_diagram_pure.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,8 +15,7 @@
"metadata": {},
"outputs": [],
"source": [
"from feos import EquationOfState, PhaseDiagram\n",
"from feos.parameters import Parameters\n",
"import feos\n",
"import si_units as si\n",
"import matplotlib.pyplot as plt\n",
"import seaborn as sns\n",
Expand All @@ -35,12 +34,12 @@
"metadata": {},
"outputs": [],
"source": [
"parameters = Parameters.from_json(\n",
"parameters = feos.Parameters.from_json(\n",
" substances=['methanol'], \n",
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
")\n",
"eos = EquationOfState.pcsaft(parameters)\n",
"phase_diagram = PhaseDiagram.pure(eos, 150.0 * si.KELVIN, 201)"
"eos = feos.EquationOfState.pcsaft(parameters)\n",
"phase_diagram = feos.PhaseDiagram.pure(eos, 150.0 * si.KELVIN, 201)"
]
},
{
Expand Down
11 changes: 5 additions & 6 deletions docs/recipes/recipes_phase_equilibrium_pure.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -16,14 +16,13 @@
"outputs": [],
"source": [
"import si_units as si\n",
"from feos import EquationOfState, PhaseEquilibrium\n",
"from feos.parameters import Parameters\n",
"import feos\n",
"\n",
"parameters = Parameters.from_json(\n",
"parameters = feos.Parameters.from_json(\n",
" substances=['methanol'], \n",
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
")\n",
"eos = EquationOfState.pcsaft(parameters)"
"eos = feos.EquationOfState.pcsaft(parameters)"
]
},
{
Expand Down Expand Up @@ -51,7 +50,7 @@
}
],
"source": [
"vle_t = PhaseEquilibrium.pure(eos, 350 * si.KELVIN)\n",
"vle_t = feos.PhaseEquilibrium.pure(eos, 350 * si.KELVIN)\n",
"vle_t"
]
},
Expand Down Expand Up @@ -80,7 +79,7 @@
}
],
"source": [
"vle_p = PhaseEquilibrium.pure(eos, 15 * si.BAR)\n",
"vle_p = feos.PhaseEquilibrium.pure(eos, 15 * si.BAR)\n",
"vle_p"
]
}
Expand Down
12 changes: 5 additions & 7 deletions docs/recipes/recipes_surface_tension_diagram_pure.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,9 +15,7 @@
"metadata": {},
"outputs": [],
"source": [
"from feos import PhaseDiagram\n",
"from feos.dft import HelmholtzEnergyFunctional, SurfaceTensionDiagram\n",
"from feos.parameters import Parameters\n",
"import feos\n",
"import si_units as si\n",
"import matplotlib.pyplot as plt\n",
"import seaborn as sns\n",
Expand All @@ -36,11 +34,11 @@
"metadata": {},
"outputs": [],
"source": [
"parameters = Parameters.from_json(\n",
"parameters = feos.Parameters.from_json(\n",
" substances=['methanol'], \n",
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
")\n",
"functional = HelmholtzEnergyFunctional.pcsaft(parameters)"
"functional = feos.HelmholtzEnergyFunctional.pcsaft(parameters)"
]
},
{
Expand All @@ -50,7 +48,7 @@
"metadata": {},
"outputs": [],
"source": [
"phase_diagram = PhaseDiagram.pure(functional, 150 * si.KELVIN, 25)"
"phase_diagram = feos.PhaseDiagram.pure(functional, 150 * si.KELVIN, 25)"
]
},
{
Expand All @@ -60,7 +58,7 @@
"metadata": {},
"outputs": [],
"source": [
"st_diagram = SurfaceTensionDiagram(\n",
"st_diagram = feos.SurfaceTensionDiagram(\n",
" phase_diagram.states,\n",
" n_grid=1024\n",
")"
Expand Down
14 changes: 6 additions & 8 deletions docs/recipes/recipes_surface_tension_pure.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -16,15 +16,13 @@
"outputs": [],
"source": [
"import si_units as si\n",
"from feos import PhaseEquilibrium\n",
"from feos.dft import HelmholtzEnergyFunctional, PlanarInterface\n",
"from feos.parameters import Parameters\n",
"import feos\n",
"\n",
"parameters = Parameters.from_json(\n",
"parameters = feos.Parameters.from_json(\n",
" substances=['methanol'], \n",
" pure_path='../../parameters/pcsaft/gross2002.json'\n",
")\n",
"functional = HelmholtzEnergyFunctional.pcsaft(parameters)"
"functional = feos.HelmholtzEnergyFunctional.pcsaft(parameters)"
]
},
{
Expand Down Expand Up @@ -52,7 +50,7 @@
}
],
"source": [
"vle = PhaseEquilibrium.pure(functional, 350 * si.KELVIN)\n",
"vle = feos.PhaseEquilibrium.pure(functional, 350 * si.KELVIN)\n",
"vle"
]
},
Expand All @@ -77,7 +75,7 @@
}
],
"source": [
"surface_tension_pdgt = (PlanarInterface\n",
"surface_tension_pdgt = (feos.PlanarInterface\n",
" .from_pdgt(vle, 1024)\n",
" .solve()\n",
" .surface_tension)\n",
Expand Down Expand Up @@ -105,7 +103,7 @@
}
],
"source": [
"surface_tension_tanh = (PlanarInterface\n",
"surface_tension_tanh = (feos.PlanarInterface\n",
" .from_tanh(vle, 1024, 100 * si.ANGSTROM, 500 * si.KELVIN)\n",
" .solve()\n",
" .surface_tension\n",
Expand Down
31 changes: 14 additions & 17 deletions docs/tutorials/dft/pcsaft_surface_tension.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -20,10 +20,7 @@
"metadata": {},
"outputs": [],
"source": [
"from feos.parameters import Parameters\n",
"from feos.dft import HelmholtzEnergyFunctional, PlanarInterface, SurfaceTensionDiagram\n",
"from feos import State, PhaseEquilibrium, PhaseDiagram\n",
"\n",
"import feos\n",
"import si_units as si\n",
"import matplotlib.pyplot as plt\n",
"import pandas as pd\n",
Expand Down Expand Up @@ -55,11 +52,11 @@
"outputs": [],
"source": [
"# Equation of state object.\n",
"parameters = Parameters.from_json(\n",
"parameters = feos.Parameters.from_json(\n",
" ['water_2B'], \n",
" '../../../parameters/pcsaft/rehner2020.json'\n",
")\n",
"pcsaft = HelmholtzEnergyFunctional.pcsaft(parameters)"
"pcsaft = feos.HelmholtzEnergyFunctional.pcsaft(parameters)"
]
},
{
Expand Down Expand Up @@ -93,7 +90,7 @@
}
],
"source": [
"cp = State.critical_point(pcsaft)\n",
"cp = feos.State.critical_point(pcsaft)\n",
"cp"
]
},
Expand Down Expand Up @@ -152,7 +149,7 @@
}
],
"source": [
"vle = PhaseEquilibrium.pure(pcsaft, 300*si.KELVIN)\n",
"vle = feos.PhaseEquilibrium.pure(pcsaft, 300*si.KELVIN)\n",
"vle"
]
},
Expand Down Expand Up @@ -180,14 +177,14 @@
"name": "stdout",
"output_type": "stream",
"text": [
"CPU times: user 442 μs, sys: 14 μs, total: 456 μs\n",
"Wall time: 435 μs\n"
"CPU times: user 367 μs, sys: 10 μs, total: 377 μs\n",
"Wall time: 363 μs\n"
]
}
],
"source": [
"%%time\n",
"interface = PlanarInterface.from_tanh(\n",
"interface = feos.PlanarInterface.from_tanh(\n",
" vle=vle, \n",
" n_grid=512, \n",
" l_grid=100*si.ANGSTROM, \n",
Expand Down Expand Up @@ -243,8 +240,8 @@
"name": "stdout",
"output_type": "stream",
"text": [
"CPU times: user 14.3 ms, sys: 0 ns, total: 14.3 ms\n",
"Wall time: 14.2 ms\n"
"CPU times: user 11.8 ms, sys: 1.02 ms, total: 12.8 ms\n",
"Wall time: 12.7 ms\n"
]
}
],
Expand Down Expand Up @@ -562,20 +559,20 @@
"name": "stdout",
"output_type": "stream",
"text": [
"CPU times: user 621 ms, sys: 172 μs, total: 621 ms\n",
"Wall time: 618 ms\n"
"CPU times: user 523 ms, sys: 3.87 ms, total: 526 ms\n",
"Wall time: 525 ms\n"
]
}
],
"source": [
"%%time\n",
"vles = PhaseDiagram.pure(\n",
"vles = feos.PhaseDiagram.pure(\n",
" pcsaft, \n",
" 275*si.KELVIN, \n",
" 50,\n",
" critical_temperature=cp.temperature\n",
")\n",
"sfts = SurfaceTensionDiagram(\n",
"sfts = feos.SurfaceTensionDiagram(\n",
" vles.states, \n",
" n_grid=512, \n",
" l_grid=100*si.ANGSTROM, \n",
Expand Down
Loading