simjsr 0.0.0__tar.gz

simjsr-0.0.0/PKG-INFO

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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/pyproject.toml

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+[project]
+name = "simjsr"
+version = "0.0.0"
+authors = [{name = "Andreas V. Copan", email = "avcopan@uga.edu"}]
+requires-python = ">= 3.12"
+dependencies = [
+    "cantera>=3.2.0",
+]
+
+[build-system]
+build-backend = "uv_build"
+requires = ["uv_build<0.12"]
+
+# Ruff configurations
+[tool.ruff]
+exclude = [
+    "docs",
+    "**/*.ipynb",
+]
+
+[tool.ruff.lint]
+select = ["ALL"]
+ignore = [
+    "COM812",   # missing trailing comma (handled by format)
+    "RUF022",   # `__all__` is not sorted
+    "TID252",   # relative import
+    "D203",     # confict: incorrect blank line before class (uses D211 instead)
+    "D213",     # conflict: multi-line summary second line (uses D212 instead)
+]
+
+[tool.ruff.lint.per-file-ignores]
+"tests/**.py" = ["S101"]
+
+[tool.ruff.lint.pydocstyle]
+convention = "google"
+
+# Ty configurations
+[tool.ty.environment]
+python = ".pixi/envs/dev/bin/python"
+
+[tool.ty.src]
+include = [
+    "src",
+    "tests",
+]
+
+# Import-linter configurations
+[tool.importlinter]
+root_package = "simjsr"
+
+[[tool.importlinter.contracts]]
+name = "Module Layering"
+type = "layers"
+containers = "simjsr"
+layers = [
+    "convert | run",
+]
+
+# Pytest configurations
+[tool.pytest.ini_options]
+testpaths = ["tests", "src"]
+addopts = [
+    "--doctest-modules",
+    "--cov=simjsr",
+    "--cov-report=term-missing",
+    "--cov-report=html",
+]
+doctest_optionflags = "NORMALIZE_WHITESPACE"
+
+# Pytest-cov configurations
+[tool.coverage.run]
+branch = true
+source = ["simjsr"]
+
+[tool.coverage.report]
+show_missing = true
+skip_covered = true
+fail_under = 80

simjsr-0.0.0/src/simjsr/__init__.py

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

simjsr-0.0.0/src/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-0.0.0/src/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