simjsr 0.0.0__py3-none-any.whl

simjsr/__init__.py

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+"""simrun."""
+
+__version__ = "0.0.0"
+
+from . import convert, run
+
+__all__ = ["convert", "run"]

simjsr/convert.py

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+"""Convert mechanism files to Cantera YAML format."""
+
+from pathlib import Path
+
+from cantera.ck2yaml import Parser
+
+
+def from_chemkin(
+    mech_file: str | Path,
+    thermo_file: str | Path | None = None,
+    out_file: str | Path | None = None,
+) -> str:
+    """Convert Chemkin mechanism and thermo files to Cantera YAML format."""
+    out_file = str(out_file or Path(mech_file).with_suffix(".yaml"))
+
+    Parser.convert_mech(
+        input_file=mech_file, thermo_file=thermo_file, out_name=out_file
+    )
+    return str(out_file)

simjsr/run.py

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+"""Reactors."""
+
+from dataclasses import dataclass
+
+import cantera as ct
+from cantera import Reactor, Solution
+
+
+@dataclass
+class Config:
+    """Configuration for a jet-stirred reactor simulation.
+
+    Attributes:
+        temperature: Temperature (K)
+        pressure: Pressure (atm)
+        residence_time: Residence time (s)
+        volume: Volume (cm^3)
+        concentrations: Starting concentrations
+    """
+
+    temperature: float
+    pressure: float
+    residence_time: float
+    concentrations: dict[str, float]
+    volume: float = 1.0
+
+
+def single(model: Solution, config: Config) -> Reactor:
+    """Run a single jet-stirred reactor simulation.
+
+    Args:
+        model: Chemical kinetics model
+        config: Configuration for the simulation
+
+    Returns:
+        Reactor at steady state
+    """
+    # Use concentrations from the previous iteration to speed up convergence
+    model.TPX = config.temperature, config.pressure * ct.one_atm, config.concentrations
+
+    # Set up JSR: inlet -> flow control -> reactor -> pressure control -> exhaust
+    volume_m3 = config.volume * (1e-2) ** 3
+    reactor = ct.IdealGasReactor(model, energy="off", volume=volume_m3, clone=True)
+    exhaust = ct.Reservoir(model, clone=True)
+    inlet = ct.Reservoir(model, clone=True)
+    ct.PressureController(
+        upstream=reactor,
+        downstream=exhaust,
+        K=1e-3,
+        primary=ct.MassFlowController(
+            upstream=inlet,
+            downstream=reactor,
+            mdot=reactor.mass / config.residence_time,
+        ),
+    )
+    reactor_net = ct.ReactorNet([reactor])
+    reactor_net.advance_to_steady_state(max_steps=100000)
+    return reactor

simjsr-0.0.0.dist-info/METADATA

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+Metadata-Version: 2.3
+Name: simjsr
+Version: 0.0.0
+Author: Andreas V. Copan
+Author-email: Andreas V. Copan <avcopan@uga.edu>
+Requires-Dist: cantera>=3.2.0
+Requires-Python: >=3.12

simjsr-0.0.0.dist-info/RECORD

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+simjsr/__init__.py,sha256=mh5SUqcmX7nY4lEP8IBe3H1bgJydxeY6htAHQLkv0uA,95
+simjsr/convert.py,sha256=LnbjrYd-X_vzMPVjJkUTvl9HfuE4P1IPFq1BkmpunFY,532
+simjsr/run.py,sha256=Ay4sQ23bS8GfvxiTm5Dt7hekH0DXu5admrHil7elUWM,1661
+simjsr-0.0.0.dist-info/WHEEL,sha256=wXwAVsgVaOZ_pwDFqQm5Rd6PID-Fc74nkLc8X8gHiDo,81
+simjsr-0.0.0.dist-info/METADATA,sha256=QL_jwQudJc3UvJzPs9NRYSXI4Q8JFK-qyKA_FQI9VT8,178
+simjsr-0.0.0.dist-info/RECORD,,

simjsr-0.0.0.dist-info/WHEEL

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+Wheel-Version: 1.0
+Generator: uv 0.11.19
+Root-Is-Purelib: true
+Tag: py3-none-any