[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"skill:01M6FH5H0WSG54WGTYBS2WAV2H":3,"skill-same:01M6FH5H0WSG54WGTYBS2WAV2H":90},{"skillNo":4,"name":5,"nameZh":6,"description":7,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":6,"repositoryNo":12,"starsCount":13,"licenseSpdxId":14,"licenseFileUrl":6,"sourceHtmlUrl":15,"categories":16,"keywords":17,"publishedAt":40,"linkOnly":41,"markdownContent":42,"markdownBody":43,"frontMatter":44,"refName":51,"commitSha":52,"skillDirectory":53,"forksCount":54,"repositoryHtmlUrl":55,"repositoryHomepageUrl":6,"ownerHtmlUrl":56,"ownerBlogUrl":6,"ownerDescription":6,"updatedAt":57,"install":58,"resources":71},"01M6FH5H0WSG54WGTYBS2WAV2H","cantera",null,"Runs Cantera homogeneous chemical reactors and evaluates ignition delay with mechanism provenance, conservation checks, and numerical refinement. Use for combustion kinetics, closed adiabatic ideal-gas constant-volume or constant-pressure ignition, temperature histories, or mechanism-specific ignition-delay comparisons.","boisenoise\u002Fskills-collections","boisenoise","https:\u002F\u002Favatars.githubusercontent.com\u002Fu\u002F193180?v=4","01M6CDBDQK6BDN55ZMA6B6PKBM","01M6CDBDVSJ3JPTBYN26FZ7TZK",12,"MIT","https:\u002F\u002Fgithub.com\u002Fboisenoise\u002Fskills-collections\u002Fblob\u002Fmain\u002Fskills\u002Fkdense-cantera\u002FSKILL.md",[],[5,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39],"numpy","custom","numerical","for","temperature","with","combustion","as","conservation","volume","installation","python","files","use","gas","access","credentials","provenance","ignition","network","yaml","run","2026-11-10 10:12:30",false,"---\nname: cantera\ndescription: Runs Cantera homogeneous chemical reactors and evaluates ignition delay with mechanism provenance, conservation checks, and numerical refinement. Use for combustion kinetics, closed adiabatic ideal-gas constant-volume or constant-pressure ignition, temperature histories, or mechanism-specific ignition-delay comparisons.\nlicense: MIT\ncompatibility: Requires Python 3.12-3.14, Cantera 3.2.0, and NumPy. Installation needs network access; simulations run locally without credentials. Custom mechanisms must be available as Cantera YAML files.\nmetadata:\n  version: \"1.1\"\n  skill-author: K-Dense Inc.\n  tested-package-version: \"3.2.0\"\n  last-reviewed: \"2026-09-30\"\n---\n\n# Cantera: homogeneous ignition calculations\n\n## When to use\n\nUse for a closed, adiabatic, homogeneous ideal-gas reactor with a known kinetic mechanism,\ninitial temperature, pressure, and mole composition. The bundled helper runs both constant\nvolume and constant pressure cases and reports a precisely defined temperature-based delay.\nIt is not a flame solver or a general reactor-network builder.\n\nA calculation completing successfully establishes numerical execution, not mechanism\nvalidity for the fuel, pressure, temperature, diluent, or measured ignition observable.\nRead [references\u002Finterpretation.md](references\u002Finterpretation.md) when choosing a mechanism,\ncomparing experiments, or interpreting unresolved\u002Ftwo-stage ignition.\n\n## Workflow\n\n1. Identify the mechanism and its validated condition range. Preserve its source, version,\n   citation, and any modifications. Check that its phase is `ideal-gas` and that every\n   reactant, diluent, and tracked species exists. For custom YAML with imports, retain the\n   original dependency files as well as the generated phase snapshot. Custom Python rate\n   extensions additionally need their original code and environment for replay.\n2. Choose constant volume or constant pressure from the physical experiment. Supply K,\n   Pa, seconds, and mole amounts explicitly. `mole_amounts` is normalized to mole fractions;\n   it is not a mass-fraction mapping. The report includes the normalized initial composition.\n3. Copy [assets\u002Fhydrogen-ignition.json](assets\u002Fhydrogen-ignition.json) and change its conditions.\n   The supplied H2\u002FO2\u002FAr case uses Cantera's bundled `h2o2.yaml` for an executable numerical\n   example; it is not a recommendation for every hydrogen experiment.\n4. Set a time horizon long enough to observe the temperature rise and the decline of the\n   heating-rate peak. Choose output spacing fine enough to locate that peak. Set a minimum\n   temperature rise to distinguish ignition from negligible heating or numerical noise.\n5. Run the helper and inspect all four histories and the report. Refine again if the delay\n   changes materially, if the maximum approaches a time boundary, or if conservation fails.\n   Compare the temperature and tracked-species histories with the actual ignition definition.\n6. Report the condition set, mechanism hash, reactor constraint, delay definition, output\n   spacing, numerical changes, and scientific limits together with the delay.\n\n## Execute the tested example\n\nFrom the collection root:\n\n```bash\nuv run --no-project --python 3.12 --with cantera==3.2.0 --with numpy==2.5.3 \\\n  python skills\u002Fcantera\u002Fscripts\u002Fignition_delay.py \\\n  skills\u002Fcantera\u002Fassets\u002Fhydrogen-ignition.json hydrogen-result\n```\n\nTested on Python 3.12, Cantera 3.2.0, and NumPy 2.5.3. No external solver executable or\ncredentials are needed. Local relative mechanism paths resolve against the configuration\nfile directory before Cantera's built-in data search. Use a new output directory each run.\n\nThe 1000 K, 101325 Pa, H2:O2:Ar = 2:1:7 constant-volume example gives about **0.313 ms**\nusing the stated `max(dT\u002Fdt)` definition. At 3 ms its temperature is approximately\n2920.67 K and agrees with a separate `UV` equilibrium calculation. These are package\nregression values, not experimental validation data.\n\n## Exact delay and refinement contract\n\nDelay is the time of the global maximum of `numpy.gradient(T, time, edge_order=2)` on\na uniform output grid. It is reported only if the maximum temperature rise reaches\n`minimum_temperature_rise_k` and the maximum is at least two sample indices from each\nboundary. Otherwise `delay_s` is null and a status explains why. No delay beyond the\nsimulation horizon is extrapolated.\n\nThe helper explicitly uses Cantera 3.2's `clone=True` and reads evolving properties from\n`reactor.phase`. The original `Solution` retains the initial state; do not read it as\nthe reactor's final state. `ReactorNet.advance(t)` requests an absolute time, and no\nadvance limits are configured, so the output grid remains uniform.\n\nIt runs four independent fresh reactors:\n\n| Run | Change from configured conditions |\n| --- | --- |\n| baseline | Original settings |\n| finer_output | Half output spacing, same horizon and solver controls |\n| tighter_solver | Both solver tolerances divided by ten; maximum internal time step halved |\n| longer_horizon | Twice the horizon with the original output spacing |\n\n`numerically_resolved` requires all runs to yield delays, relative delay changes within\n`delay_relative_tolerance`, and all conservation checks to pass. Agreement on a discrete\ngrid is not a statistical error bar: also report the output spacing. The baseline samples\nmust be between 11 and 50000, leaving room for refinement. Runtime grows with mechanism\nsize, stiffness, and the chosen horizon; integration failures retain Cantera's error text.\n\n## Outputs and checks\n\n- `report.json`: all input settings, package versions, configuration and mechanism hashes,\n  normalized starting composition, four delay estimates, numerical changes, conservation,\n  and mechanism thermodynamic temperature bounds.\n- `baseline.csv`, `finer_output.csv`, `tighter_solver.csv`, `longer_horizon.csv`: time,\n  temperature, pressure, volume, mass, total internal energy, total enthalpy, and requested\n  species mole fractions.\n- `mechanism.yaml`: a Cantera-written snapshot of the loaded phase, species, and reactions.\n  The helper requests `write_yaml(precision=17)` and saves the exact UTF-8 bytes it hashes,\n  without platform newline conversion. The report also hashes the located original\n  mechanism file. Imported source dependencies are not separately hashed; the snapshot\n  captures the loaded model. Its generated header includes a date, so the snapshot hash\n  identifies the saved artifact and need not match between otherwise identical reruns.\n\nClosed reactors conserve mass and elemental mass fractions. The constant-volume case\nchecks total internal energy; the constant-pressure case checks total enthalpy. Energy\nerror is divided by `max(abs(initial_energy_J), 1 J)`. Diagnostic tolerances are mass\nrelative drift \u003C1e-8, elemental absolute drift \u003C1e-8, energy scaled drift \u003C1e-6, species\nmass-fraction sum error \u003C1e-8, and species mass fractions >-1e-10. These checks expose\nnumerical issues and do not measure kinetic-model uncertainty.\n\nCheck `within_thermo_temperature_range` separately: it checks saved output states, not\nevery internal integration state. Numerical resolution does not mean species thermodynamic\nfits stayed within their temperature bounds. The helper cannot assess pressure-dependent\nkinetic validity from these bounds.\n\n## Scope and upstream references\n\nThe suite covers both reactor constraints, conservation, final-state agreement with\nindependent Cantera equilibrium, nonigniting conditions, unresolved boundary maxima,\nrefinement, snapshot replay, and invalid composition\u002Fconditions. It does not validate\nshock-tube heat loss, real-gas effects, surfaces, flow devices, flames, or multistage\nexperimental ignition definitions. Build those models only with the necessary physics\nand their own checks; do not relabel this helper's result as one of them.\n\n- [Reactor model equations](https:\u002F\u002Fcantera.org\u002Fstable\u002Freference\u002Freactors\u002Findex.html)\n- [Python reactor API](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Fzerodim.html)\n- [Thermodynamic properties and equilibrium](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Fthermo.html)\n- [Phase serialization API](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Fimporting.html#cantera.Solution.write_yaml)\n- [Custom extension registration](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Futilities.html#cantera.extension)\n- [Cantera 3.2 release notes](https:\u002F\u002Fcantera.org\u002Fstable\u002Freference\u002Freleasenotes\u002Fv3.2.html)\n- [Upstream ignition example](https:\u002F\u002Fcantera.org\u002Fstable\u002Fexamples\u002Fpython\u002Freactors\u002Fnon_ideal_shock_tube.html)\n  uses a species mass-fraction peak; its delay definition differs from this helper's dT\u002Fdt peak.\n","# Cantera: homogeneous ignition calculations\n\n## When to use\n\nUse for a closed, adiabatic, homogeneous ideal-gas reactor with a known kinetic mechanism,\ninitial temperature, pressure, and mole composition. The bundled helper runs both constant\nvolume and constant pressure cases and reports a precisely defined temperature-based delay.\nIt is not a flame solver or a general reactor-network builder.\n\nA calculation completing successfully establishes numerical execution, not mechanism\nvalidity for the fuel, pressure, temperature, diluent, or measured ignition observable.\nRead [references\u002Finterpretation.md](references\u002Finterpretation.md) when choosing a mechanism,\ncomparing experiments, or interpreting unresolved\u002Ftwo-stage ignition.\n\n## Workflow\n\n1. Identify the mechanism and its validated condition range. Preserve its source, version,\n   citation, and any modifications. Check that its phase is `ideal-gas` and that every\n   reactant, diluent, and tracked species exists. For custom YAML with imports, retain the\n   original dependency files as well as the generated phase snapshot. Custom Python rate\n   extensions additionally need their original code and environment for replay.\n2. Choose constant volume or constant pressure from the physical experiment. Supply K,\n   Pa, seconds, and mole amounts explicitly. `mole_amounts` is normalized to mole fractions;\n   it is not a mass-fraction mapping. The report includes the normalized initial composition.\n3. Copy [assets\u002Fhydrogen-ignition.json](assets\u002Fhydrogen-ignition.json) and change its conditions.\n   The supplied H2\u002FO2\u002FAr case uses Cantera's bundled `h2o2.yaml` for an executable numerical\n   example; it is not a recommendation for every hydrogen experiment.\n4. Set a time horizon long enough to observe the temperature rise and the decline of the\n   heating-rate peak. Choose output spacing fine enough to locate that peak. Set a minimum\n   temperature rise to distinguish ignition from negligible heating or numerical noise.\n5. Run the helper and inspect all four histories and the report. Refine again if the delay\n   changes materially, if the maximum approaches a time boundary, or if conservation fails.\n   Compare the temperature and tracked-species histories with the actual ignition definition.\n6. Report the condition set, mechanism hash, reactor constraint, delay definition, output\n   spacing, numerical changes, and scientific limits together with the delay.\n\n## Execute the tested example\n\nFrom the collection root:\n\n```bash\nuv run --no-project --python 3.12 --with cantera==3.2.0 --with numpy==2.5.3 \\\n  python skills\u002Fcantera\u002Fscripts\u002Fignition_delay.py \\\n  skills\u002Fcantera\u002Fassets\u002Fhydrogen-ignition.json hydrogen-result\n```\n\nTested on Python 3.12, Cantera 3.2.0, and NumPy 2.5.3. No external solver executable or\ncredentials are needed. Local relative mechanism paths resolve against the configuration\nfile directory before Cantera's built-in data search. Use a new output directory each run.\n\nThe 1000 K, 101325 Pa, H2:O2:Ar = 2:1:7 constant-volume example gives about **0.313 ms**\nusing the stated `max(dT\u002Fdt)` definition. At 3 ms its temperature is approximately\n2920.67 K and agrees with a separate `UV` equilibrium calculation. These are package\nregression values, not experimental validation data.\n\n## Exact delay and refinement contract\n\nDelay is the time of the global maximum of `numpy.gradient(T, time, edge_order=2)` on\na uniform output grid. It is reported only if the maximum temperature rise reaches\n`minimum_temperature_rise_k` and the maximum is at least two sample indices from each\nboundary. Otherwise `delay_s` is null and a status explains why. No delay beyond the\nsimulation horizon is extrapolated.\n\nThe helper explicitly uses Cantera 3.2's `clone=True` and reads evolving properties from\n`reactor.phase`. The original `Solution` retains the initial state; do not read it as\nthe reactor's final state. `ReactorNet.advance(t)` requests an absolute time, and no\nadvance limits are configured, so the output grid remains uniform.\n\nIt runs four independent fresh reactors:\n\n| Run | Change from configured conditions |\n| --- | --- |\n| baseline | Original settings |\n| finer_output | Half output spacing, same horizon and solver controls |\n| tighter_solver | Both solver tolerances divided by ten; maximum internal time step halved |\n| longer_horizon | Twice the horizon with the original output spacing |\n\n`numerically_resolved` requires all runs to yield delays, relative delay changes within\n`delay_relative_tolerance`, and all conservation checks to pass. Agreement on a discrete\ngrid is not a statistical error bar: also report the output spacing. The baseline samples\nmust be between 11 and 50000, leaving room for refinement. Runtime grows with mechanism\nsize, stiffness, and the chosen horizon; integration failures retain Cantera's error text.\n\n## Outputs and checks\n\n- `report.json`: all input settings, package versions, configuration and mechanism hashes,\n  normalized starting composition, four delay estimates, numerical changes, conservation,\n  and mechanism thermodynamic temperature bounds.\n- `baseline.csv`, `finer_output.csv`, `tighter_solver.csv`, `longer_horizon.csv`: time,\n  temperature, pressure, volume, mass, total internal energy, total enthalpy, and requested\n  species mole fractions.\n- `mechanism.yaml`: a Cantera-written snapshot of the loaded phase, species, and reactions.\n  The helper requests `write_yaml(precision=17)` and saves the exact UTF-8 bytes it hashes,\n  without platform newline conversion. The report also hashes the located original\n  mechanism file. Imported source dependencies are not separately hashed; the snapshot\n  captures the loaded model. Its generated header includes a date, so the snapshot hash\n  identifies the saved artifact and need not match between otherwise identical reruns.\n\nClosed reactors conserve mass and elemental mass fractions. The constant-volume case\nchecks total internal energy; the constant-pressure case checks total enthalpy. Energy\nerror is divided by `max(abs(initial_energy_J), 1 J)`. Diagnostic tolerances are mass\nrelative drift \u003C1e-8, elemental absolute drift \u003C1e-8, energy scaled drift \u003C1e-6, species\nmass-fraction sum error \u003C1e-8, and species mass fractions >-1e-10. These checks expose\nnumerical issues and do not measure kinetic-model uncertainty.\n\nCheck `within_thermo_temperature_range` separately: it checks saved output states, not\nevery internal integration state. Numerical resolution does not mean species thermodynamic\nfits stayed within their temperature bounds. The helper cannot assess pressure-dependent\nkinetic validity from these bounds.\n\n## Scope and upstream references\n\nThe suite covers both reactor constraints, conservation, final-state agreement with\nindependent Cantera equilibrium, nonigniting conditions, unresolved boundary maxima,\nrefinement, snapshot replay, and invalid composition\u002Fconditions. It does not validate\nshock-tube heat loss, real-gas effects, surfaces, flow devices, flames, or multistage\nexperimental ignition definitions. Build those models only with the necessary physics\nand their own checks; do not relabel this helper's result as one of them.\n\n- [Reactor model equations](https:\u002F\u002Fcantera.org\u002Fstable\u002Freference\u002Freactors\u002Findex.html)\n- [Python reactor API](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Fzerodim.html)\n- [Thermodynamic properties and equilibrium](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Fthermo.html)\n- [Phase serialization API](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Fimporting.html#cantera.Solution.write_yaml)\n- [Custom extension registration](https:\u002F\u002Fcantera.org\u002Fstable\u002Fpython\u002Futilities.html#cantera.extension)\n- [Cantera 3.2 release notes](https:\u002F\u002Fcantera.org\u002Fstable\u002Freference\u002Freleasenotes\u002Fv3.2.html)\n- [Upstream ignition example](https:\u002F\u002Fcantera.org\u002Fstable\u002Fexamples\u002Fpython\u002Freactors\u002Fnon_ideal_shock_tube.html)\n  uses a species mass-fraction peak; its delay definition differs from this helper's dT\u002Fdt peak.\n",{"name":5,"license":14,"metadata":45,"description":7,"compatibility":50},{"version":46,"skill-author":47,"last-reviewed":48,"tested-package-version":49},"1.1","K-Dense Inc.","2026-09-30","3.2.0","Requires Python 3.12-3.14, Cantera 3.2.0, and NumPy. Installation needs network access; simulations run locally without credentials. 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