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Tests: get_species_concentration_lists_from_ranged_params() case 3
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...ate_adapters/data/rmg_simulator_test_ranges_3a/iteration_1/RMG/chemkin/chem_annotated.inp
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...adapters/data/rmg_simulator_test_ranges_3a/iteration_1/RMG/chemkin/species_dictionary.txt
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,332 @@ | ||
| N2 | ||
| 1 N u0 p1 c0 {2,T} | ||
| 2 N u0 p1 c0 {1,T} | ||
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| Ar | ||
| 1 Ar u0 p4 c0 | ||
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| He | ||
| 1 He u0 p1 c0 | ||
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| Ne | ||
| 1 Ne u0 p4 c0 | ||
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| fuel(1) | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
| 7 H u0 p0 c0 {2,S} | ||
| 8 H u0 p0 c0 {2,S} | ||
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||
| O2(2) | ||
| multiplicity 3 | ||
| 1 O u1 p2 c0 {2,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
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| CH3(5) | ||
| multiplicity 2 | ||
| 1 C u1 p0 c0 {2,S} {3,S} {4,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
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||
| C2H5(6) | ||
| multiplicity 2 | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 C u1 p0 c0 {1,S} {6,S} {7,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
| 7 H u0 p0 c0 {2,S} | ||
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| HO2(8) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
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||
| CH3O2(10) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
| 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} | ||
| 4 H u0 p0 c0 {3,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
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| C2H5O2(17) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
| 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} | ||
| 4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
| 8 H u0 p0 c0 {4,S} | ||
| 9 H u0 p0 c0 {4,S} | ||
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||
| C2H4(12) | ||
| 1 C u0 p0 c0 {2,D} {3,S} {4,S} | ||
| 2 C u0 p0 c0 {1,D} {5,S} {6,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
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| H(7) | ||
| multiplicity 2 | ||
| 1 H u1 p0 c0 | ||
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| C(4) | ||
| 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {1,S} | ||
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| HO(14) | ||
| multiplicity 2 | ||
| 1 O u1 p2 c0 {2,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
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| CH2O(26) | ||
| 1 O u0 p2 c0 {2,D} | ||
| 2 C u0 p0 c0 {1,D} {3,S} {4,S} | ||
| 3 H u0 p0 c0 {2,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
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| O(52) | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 H u0 p0 c0 {1,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
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| OO(16) | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u0 p2 c0 {1,S} {4,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
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| C2H5O(72) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {8,S} | ||
| 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} | ||
| 3 C u1 p0 c0 {2,S} {6,S} {7,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {3,S} | ||
| 8 H u0 p0 c0 {1,S} | ||
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| C2H5O2(36) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u0 p2 c0 {1,S} {9,S} | ||
| 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} | ||
| 4 C u1 p0 c0 {3,S} {7,S} {8,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
| 8 H u0 p0 c0 {4,S} | ||
| 9 H u0 p0 c0 {2,S} | ||
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| C1CO1(96) | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} | ||
| 3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {3,S} | ||
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| C2H4O(83) | ||
| multiplicity 3 | ||
| 1 O u1 p2 c0 {2,S} | ||
| 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} | ||
| 3 C u1 p0 c0 {2,S} {6,S} {7,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {3,S} | ||
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| C2H4O(82) | ||
| 1 O u0 p2 c0 {2,S} {7,S} | ||
| 2 C u0 p0 c0 {1,S} {3,D} {4,S} | ||
| 3 C u0 p0 c0 {2,D} {5,S} {6,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {1,S} | ||
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| COO(20) | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u0 p2 c0 {1,S} {7,S} | ||
| 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} | ||
| 4 H u0 p0 c0 {3,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {2,S} | ||
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| CH3O(24) | ||
| multiplicity 2 | ||
| 1 O u1 p2 c0 {2,S} | ||
| 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} | ||
| 3 H u0 p0 c0 {2,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
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| C2H3(42) | ||
| multiplicity 2 | ||
| 1 C u0 p0 c0 {2,D} {3,S} {4,S} | ||
| 2 C u1 p0 c0 {1,D} {5,S} | ||
| 3 H u0 p0 c0 {1,S} | ||
| 4 H u0 p0 c0 {1,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
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| S(166) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u1 p2 c0 {1,S} | ||
| 3 C u0 p0 c0 {1,S} {4,D} {5,S} | ||
| 4 C u0 p0 c0 {3,D} {6,S} {7,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {4,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
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| S(175) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u0 p2 c0 {1,S} {3,S} | ||
| 3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} | ||
| 4 C u1 p0 c0 {3,S} {6,S} {7,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {4,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
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| S(228) | ||
| multiplicity 4 | ||
| 1 O u1 p2 c0 {3,S} | ||
| 2 O u1 p2 c0 {3,S} | ||
| 3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} | ||
| 4 C u1 p0 c0 {3,S} {6,S} {7,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {4,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
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| S(256) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {3,S} {4,S} | ||
| 2 O u1 p2 c0 {3,S} | ||
| 3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} | ||
| 4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {4,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
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| S(283) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {3,S} {4,S} | ||
| 2 O u0 p2 c0 {4,D} | ||
| 3 C u1 p0 c0 {1,S} {6,S} {7,S} | ||
| 4 C u0 p0 c0 {1,S} {2,D} {5,S} | ||
| 5 H u0 p0 c0 {4,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {3,S} | ||
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| CHO(51) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,D} | ||
| 2 C u1 p0 c0 {1,D} {3,S} | ||
| 3 H u0 p0 c0 {2,S} | ||
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| CO(50) | ||
| 1 O u0 p1 c+1 {2,T} | ||
| 2 C u0 p1 c-1 {1,T} | ||
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| CCOO(22) | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 O u0 p2 c0 {1,S} {10,S} | ||
| 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} | ||
| 4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
| 8 H u0 p0 c0 {4,S} | ||
| 9 H u0 p0 c0 {4,S} | ||
| 10 H u0 p0 c0 {2,S} | ||
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| C2H5O(32) | ||
| multiplicity 2 | ||
| 1 O u1 p2 c0 {3,S} | ||
| 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} | ||
| 3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
| 6 H u0 p0 c0 {2,S} | ||
| 7 H u0 p0 c0 {3,S} | ||
| 8 H u0 p0 c0 {3,S} | ||
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| C2H5O3(86) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {4,S} {10,S} | ||
| 2 O u0 p2 c0 {3,S} {5,S} | ||
| 3 O u1 p2 c0 {2,S} | ||
| 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} | ||
| 5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} | ||
| 6 H u0 p0 c0 {4,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
| 8 H u0 p0 c0 {5,S} | ||
| 9 H u0 p0 c0 {5,S} | ||
| 10 H u0 p0 c0 {1,S} | ||
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| CHO3(378) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {3,S} {4,S} | ||
| 2 O u0 p2 c0 {4,D} | ||
| 3 O u1 p2 c0 {1,S} | ||
| 4 C u0 p0 c0 {1,S} {2,D} {5,S} | ||
| 5 H u0 p0 c0 {4,S} | ||
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| S(282) | ||
| multiplicity 2 | ||
| 1 O u1 p2 c0 {3,S} | ||
| 2 O u0 p2 c0 {4,D} | ||
| 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} | ||
| 4 C u0 p0 c0 {2,D} {3,S} {7,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
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| C2H3O(103) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {2,S} {3,S} | ||
| 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} | ||
| 3 C u1 p0 c0 {1,S} {2,S} {6,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {2,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
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| C2H3O(111) | ||
| multiplicity 2 | ||
| 1 O u1 p2 c0 {2,S} | ||
| 2 C u0 p0 c0 {1,S} {3,D} {4,S} | ||
| 3 C u0 p0 c0 {2,D} {5,S} {6,S} | ||
| 4 H u0 p0 c0 {2,S} | ||
| 5 H u0 p0 c0 {3,S} | ||
| 6 H u0 p0 c0 {3,S} | ||
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| S(389) | ||
| multiplicity 2 | ||
| 1 O u0 p2 c0 {3,S} {4,S} | ||
| 2 O u0 p2 c0 {5,D} | ||
| 3 O u1 p2 c0 {1,S} | ||
| 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} | ||
| 5 C u0 p0 c0 {2,D} {4,S} {8,S} | ||
| 6 H u0 p0 c0 {4,S} | ||
| 7 H u0 p0 c0 {4,S} | ||
| 8 H u0 p0 c0 {5,S} | ||
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tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3a/iteration_1/RMG/input.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,66 @@ | ||
| database( | ||
| thermoLibraries=['primaryThermoLibrary'], | ||
| reactionLibraries=[], | ||
| transportLibraries=['OneDMinN2', 'PrimaryTransportLibrary', 'NOx2018', 'GRI-Mech'], | ||
| seedMechanisms=[], | ||
| kineticsDepositories='default', | ||
| kineticsFamilies='default', | ||
| kineticsEstimator='rate rules', | ||
| ) | ||
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| species( | ||
| label='fuel', | ||
| reactive=True, | ||
| structure=SMILES('CC'), | ||
| ) | ||
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| species( | ||
| label='O2', | ||
| reactive=True, | ||
| structure=SMILES('[O][O]'), | ||
| ) | ||
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| species( | ||
| label='N2', | ||
| reactive=False, | ||
| structure=SMILES('N#N'), | ||
| ) | ||
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| simpleReactor( | ||
| temperature=(1000.0, 'K'), | ||
| pressure=(1.0, 'bar'), | ||
| initialMoleFractions={ | ||
| 'N2': [14.1, 42.3], | ||
| 'O2': [3.75, 11.25], | ||
| 'fuel': 1.0, | ||
| }, | ||
| terminationRateRatio=0.1, | ||
| nSims=12, | ||
| ) | ||
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| model( | ||
| toleranceMoveToCore=0.01, | ||
| toleranceInterruptSimulation=0.01, | ||
| filterReactions=True, | ||
| filterThreshold=100000000.0, | ||
| maxNumObjsPerIter=1, | ||
| terminateAtMaxObjects=False, | ||
| ) | ||
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| simulator(atol=1e-16, rtol=1e-08, sens_atol=1e-06, sens_rtol=0.0001) | ||
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| options( | ||
| name='Seed', | ||
| generateSeedEachIteration=True, | ||
| saveSeedToDatabase=False, | ||
| units='si', | ||
| generateOutputHTML=False, | ||
| generatePlots=False, | ||
| saveSimulationProfiles=False, | ||
| verboseComments=False, | ||
| saveEdgeSpecies=True, | ||
| keepIrreversible=False, | ||
| trimolecularProductReversible=True, | ||
| wallTime='00:00:05:00', | ||
| saveSeedModulus=-1, | ||
| ) |
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