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Tests: get_species_concentration_lists_from_ranged_params() case 3
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‎tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3a/iteration_0/RMG/chemkin/chem_annotated.inp‎

Lines changed: 1727 additions & 0 deletions
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‎tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3a/iteration_0/RMG/chemkin/species_dictionary.txt‎

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1+
N2
2+
1 N u0 p1 c0 {2,T}
3+
2 N u0 p1 c0 {1,T}
4+
5+
Ar
6+
1 Ar u0 p4 c0
7+
8+
He
9+
1 He u0 p1 c0
10+
11+
Ne
12+
1 Ne u0 p4 c0
13+
14+
fuel(1)
15+
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
16+
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
17+
3 H u0 p0 c0 {1,S}
18+
4 H u0 p0 c0 {1,S}
19+
5 H u0 p0 c0 {1,S}
20+
6 H u0 p0 c0 {2,S}
21+
7 H u0 p0 c0 {2,S}
22+
8 H u0 p0 c0 {2,S}
23+
24+
O2(2)
25+
multiplicity 3
26+
1 O u1 p2 c0 {2,S}
27+
2 O u1 p2 c0 {1,S}
28+
29+
CH3(5)
30+
multiplicity 2
31+
1 C u1 p0 c0 {2,S} {3,S} {4,S}
32+
2 H u0 p0 c0 {1,S}
33+
3 H u0 p0 c0 {1,S}
34+
4 H u0 p0 c0 {1,S}
35+
36+
C2H5(6)
37+
multiplicity 2
38+
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
39+
2 C u1 p0 c0 {1,S} {6,S} {7,S}
40+
3 H u0 p0 c0 {1,S}
41+
4 H u0 p0 c0 {1,S}
42+
5 H u0 p0 c0 {1,S}
43+
6 H u0 p0 c0 {2,S}
44+
7 H u0 p0 c0 {2,S}
45+
46+
HO2(8)
47+
multiplicity 2
48+
1 O u0 p2 c0 {2,S} {3,S}
49+
2 O u1 p2 c0 {1,S}
50+
3 H u0 p0 c0 {1,S}
51+
52+
CH3O2(10)
53+
multiplicity 2
54+
1 O u0 p2 c0 {2,S} {3,S}
55+
2 O u1 p2 c0 {1,S}
56+
3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
57+
4 H u0 p0 c0 {3,S}
58+
5 H u0 p0 c0 {3,S}
59+
6 H u0 p0 c0 {3,S}
60+
61+
C2H5O2(17)
62+
multiplicity 2
63+
1 O u0 p2 c0 {2,S} {3,S}
64+
2 O u1 p2 c0 {1,S}
65+
3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
66+
4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
67+
5 H u0 p0 c0 {3,S}
68+
6 H u0 p0 c0 {3,S}
69+
7 H u0 p0 c0 {4,S}
70+
8 H u0 p0 c0 {4,S}
71+
9 H u0 p0 c0 {4,S}
72+
73+
C2H4(12)
74+
1 C u0 p0 c0 {2,D} {3,S} {4,S}
75+
2 C u0 p0 c0 {1,D} {5,S} {6,S}
76+
3 H u0 p0 c0 {1,S}
77+
4 H u0 p0 c0 {1,S}
78+
5 H u0 p0 c0 {2,S}
79+
6 H u0 p0 c0 {2,S}
80+
81+
H(7)
82+
multiplicity 2
83+
1 H u1 p0 c0
84+
85+
C(4)
86+
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
87+
2 H u0 p0 c0 {1,S}
88+
3 H u0 p0 c0 {1,S}
89+
4 H u0 p0 c0 {1,S}
90+
5 H u0 p0 c0 {1,S}
91+
92+
HO(14)
93+
multiplicity 2
94+
1 O u1 p2 c0 {2,S}
95+
2 H u0 p0 c0 {1,S}
96+
97+
CH2O(26)
98+
1 O u0 p2 c0 {2,D}
99+
2 C u0 p0 c0 {1,D} {3,S} {4,S}
100+
3 H u0 p0 c0 {2,S}
101+
4 H u0 p0 c0 {2,S}
102+
103+
O(52)
104+
1 O u0 p2 c0 {2,S} {3,S}
105+
2 H u0 p0 c0 {1,S}
106+
3 H u0 p0 c0 {1,S}
107+
108+
OO(16)
109+
1 O u0 p2 c0 {2,S} {3,S}
110+
2 O u0 p2 c0 {1,S} {4,S}
111+
3 H u0 p0 c0 {1,S}
112+
4 H u0 p0 c0 {2,S}
113+
114+
C2H5O(72)
115+
multiplicity 2
116+
1 O u0 p2 c0 {2,S} {8,S}
117+
2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
118+
3 C u1 p0 c0 {2,S} {6,S} {7,S}
119+
4 H u0 p0 c0 {2,S}
120+
5 H u0 p0 c0 {2,S}
121+
6 H u0 p0 c0 {3,S}
122+
7 H u0 p0 c0 {3,S}
123+
8 H u0 p0 c0 {1,S}
124+
125+
C2H5O2(36)
126+
multiplicity 2
127+
1 O u0 p2 c0 {2,S} {3,S}
128+
2 O u0 p2 c0 {1,S} {9,S}
129+
3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
130+
4 C u1 p0 c0 {3,S} {7,S} {8,S}
131+
5 H u0 p0 c0 {3,S}
132+
6 H u0 p0 c0 {3,S}
133+
7 H u0 p0 c0 {4,S}
134+
8 H u0 p0 c0 {4,S}
135+
9 H u0 p0 c0 {2,S}
136+
137+
C1CO1(96)
138+
1 O u0 p2 c0 {2,S} {3,S}
139+
2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
140+
3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
141+
4 H u0 p0 c0 {2,S}
142+
5 H u0 p0 c0 {2,S}
143+
6 H u0 p0 c0 {3,S}
144+
7 H u0 p0 c0 {3,S}
145+
146+
C2H4O(83)
147+
multiplicity 3
148+
1 O u1 p2 c0 {2,S}
149+
2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
150+
3 C u1 p0 c0 {2,S} {6,S} {7,S}
151+
4 H u0 p0 c0 {2,S}
152+
5 H u0 p0 c0 {2,S}
153+
6 H u0 p0 c0 {3,S}
154+
7 H u0 p0 c0 {3,S}
155+
156+
C2H4O(82)
157+
1 O u0 p2 c0 {2,S} {7,S}
158+
2 C u0 p0 c0 {1,S} {3,D} {4,S}
159+
3 C u0 p0 c0 {2,D} {5,S} {6,S}
160+
4 H u0 p0 c0 {2,S}
161+
5 H u0 p0 c0 {3,S}
162+
6 H u0 p0 c0 {3,S}
163+
7 H u0 p0 c0 {1,S}
164+
165+
COO(20)
166+
1 O u0 p2 c0 {2,S} {3,S}
167+
2 O u0 p2 c0 {1,S} {7,S}
168+
3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
169+
4 H u0 p0 c0 {3,S}
170+
5 H u0 p0 c0 {3,S}
171+
6 H u0 p0 c0 {3,S}
172+
7 H u0 p0 c0 {2,S}
173+
174+
CH3O(24)
175+
multiplicity 2
176+
1 O u1 p2 c0 {2,S}
177+
2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
178+
3 H u0 p0 c0 {2,S}
179+
4 H u0 p0 c0 {2,S}
180+
5 H u0 p0 c0 {2,S}
181+
182+
C2H3(42)
183+
multiplicity 2
184+
1 C u0 p0 c0 {2,D} {3,S} {4,S}
185+
2 C u1 p0 c0 {1,D} {5,S}
186+
3 H u0 p0 c0 {1,S}
187+
4 H u0 p0 c0 {1,S}
188+
5 H u0 p0 c0 {2,S}
189+
190+
S(166)
191+
multiplicity 2
192+
1 O u0 p2 c0 {2,S} {3,S}
193+
2 O u1 p2 c0 {1,S}
194+
3 C u0 p0 c0 {1,S} {4,D} {5,S}
195+
4 C u0 p0 c0 {3,D} {6,S} {7,S}
196+
5 H u0 p0 c0 {3,S}
197+
6 H u0 p0 c0 {4,S}
198+
7 H u0 p0 c0 {4,S}
199+
200+
S(175)
201+
multiplicity 2
202+
1 O u0 p2 c0 {2,S} {3,S}
203+
2 O u0 p2 c0 {1,S} {3,S}
204+
3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
205+
4 C u1 p0 c0 {3,S} {6,S} {7,S}
206+
5 H u0 p0 c0 {3,S}
207+
6 H u0 p0 c0 {4,S}
208+
7 H u0 p0 c0 {4,S}
209+
210+
S(228)
211+
multiplicity 4
212+
1 O u1 p2 c0 {3,S}
213+
2 O u1 p2 c0 {3,S}
214+
3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
215+
4 C u1 p0 c0 {3,S} {6,S} {7,S}
216+
5 H u0 p0 c0 {3,S}
217+
6 H u0 p0 c0 {4,S}
218+
7 H u0 p0 c0 {4,S}
219+
220+
S(256)
221+
multiplicity 2
222+
1 O u0 p2 c0 {3,S} {4,S}
223+
2 O u1 p2 c0 {3,S}
224+
3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
225+
4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
226+
5 H u0 p0 c0 {3,S}
227+
6 H u0 p0 c0 {4,S}
228+
7 H u0 p0 c0 {4,S}
229+
230+
S(283)
231+
multiplicity 2
232+
1 O u0 p2 c0 {3,S} {4,S}
233+
2 O u0 p2 c0 {4,D}
234+
3 C u1 p0 c0 {1,S} {6,S} {7,S}
235+
4 C u0 p0 c0 {1,S} {2,D} {5,S}
236+
5 H u0 p0 c0 {4,S}
237+
6 H u0 p0 c0 {3,S}
238+
7 H u0 p0 c0 {3,S}
239+
240+
CHO(51)
241+
multiplicity 2
242+
1 O u0 p2 c0 {2,D}
243+
2 C u1 p0 c0 {1,D} {3,S}
244+
3 H u0 p0 c0 {2,S}
245+
246+
CO(50)
247+
1 O u0 p1 c+1 {2,T}
248+
2 C u0 p1 c-1 {1,T}
249+
250+
CCOO(22)
251+
1 O u0 p2 c0 {2,S} {3,S}
252+
2 O u0 p2 c0 {1,S} {10,S}
253+
3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
254+
4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
255+
5 H u0 p0 c0 {3,S}
256+
6 H u0 p0 c0 {3,S}
257+
7 H u0 p0 c0 {4,S}
258+
8 H u0 p0 c0 {4,S}
259+
9 H u0 p0 c0 {4,S}
260+
10 H u0 p0 c0 {2,S}
261+
262+
C2H5O(32)
263+
multiplicity 2
264+
1 O u1 p2 c0 {3,S}
265+
2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
266+
3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S}
267+
4 H u0 p0 c0 {2,S}
268+
5 H u0 p0 c0 {2,S}
269+
6 H u0 p0 c0 {2,S}
270+
7 H u0 p0 c0 {3,S}
271+
8 H u0 p0 c0 {3,S}
272+
273+
C2H5O3(86)
274+
multiplicity 2
275+
1 O u0 p2 c0 {4,S} {10,S}
276+
2 O u0 p2 c0 {3,S} {5,S}
277+
3 O u1 p2 c0 {2,S}
278+
4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
279+
5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
280+
6 H u0 p0 c0 {4,S}
281+
7 H u0 p0 c0 {4,S}
282+
8 H u0 p0 c0 {5,S}
283+
9 H u0 p0 c0 {5,S}
284+
10 H u0 p0 c0 {1,S}
285+
286+
CHO3(378)
287+
multiplicity 2
288+
1 O u0 p2 c0 {3,S} {4,S}
289+
2 O u0 p2 c0 {4,D}
290+
3 O u1 p2 c0 {1,S}
291+
4 C u0 p0 c0 {1,S} {2,D} {5,S}
292+
5 H u0 p0 c0 {4,S}
293+
294+
S(282)
295+
multiplicity 2
296+
1 O u1 p2 c0 {3,S}
297+
2 O u0 p2 c0 {4,D}
298+
3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
299+
4 C u0 p0 c0 {2,D} {3,S} {7,S}
300+
5 H u0 p0 c0 {3,S}
301+
6 H u0 p0 c0 {3,S}
302+
7 H u0 p0 c0 {4,S}
303+
304+
C2H3O(103)
305+
multiplicity 2
306+
1 O u0 p2 c0 {2,S} {3,S}
307+
2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
308+
3 C u1 p0 c0 {1,S} {2,S} {6,S}
309+
4 H u0 p0 c0 {2,S}
310+
5 H u0 p0 c0 {2,S}
311+
6 H u0 p0 c0 {3,S}
312+
313+
C2H3O(111)
314+
multiplicity 2
315+
1 O u1 p2 c0 {2,S}
316+
2 C u0 p0 c0 {1,S} {3,D} {4,S}
317+
3 C u0 p0 c0 {2,D} {5,S} {6,S}
318+
4 H u0 p0 c0 {2,S}
319+
5 H u0 p0 c0 {3,S}
320+
6 H u0 p0 c0 {3,S}
321+
322+
S(389)
323+
multiplicity 2
324+
1 O u0 p2 c0 {3,S} {4,S}
325+
2 O u0 p2 c0 {5,D}
326+
3 O u1 p2 c0 {1,S}
327+
4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
328+
5 C u0 p0 c0 {2,D} {4,S} {8,S}
329+
6 H u0 p0 c0 {4,S}
330+
7 H u0 p0 c0 {4,S}
331+
8 H u0 p0 c0 {5,S}
332+

‎tests/test_simulate_adapters/data/rmg_simulator_test_ranges_3a/iteration_0/RMG/input.py‎

Lines changed: 66 additions & 0 deletions
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1+
database(
2+
thermoLibraries=['primaryThermoLibrary'],
3+
reactionLibraries=[],
4+
transportLibraries=['OneDMinN2', 'PrimaryTransportLibrary', 'NOx2018', 'GRI-Mech'],
5+
seedMechanisms=[],
6+
kineticsDepositories='default',
7+
kineticsFamilies='default',
8+
kineticsEstimator='rate rules',
9+
)
10+
11+
species(
12+
label='fuel',
13+
reactive=True,
14+
structure=SMILES('CC'),
15+
)
16+
17+
species(
18+
label='O2',
19+
reactive=True,
20+
structure=SMILES('[O][O]'),
21+
)
22+
23+
species(
24+
label='N2',
25+
reactive=False,
26+
structure=SMILES('N#N'),
27+
)
28+
29+
simpleReactor(
30+
temperature=(1000.0, 'K'),
31+
pressure=(1.0, 'bar'),
32+
initialMoleFractions={
33+
'N2': [14.1, 42.3],
34+
'O2': [3.75, 11.25],
35+
'fuel': 1.0,
36+
},
37+
terminationRateRatio=0.1,
38+
nSims=12,
39+
)
40+
41+
model(
42+
toleranceMoveToCore=0.01,
43+
toleranceInterruptSimulation=0.01,
44+
filterReactions=True,
45+
filterThreshold=100000000.0,
46+
maxNumObjsPerIter=1,
47+
terminateAtMaxObjects=False,
48+
)
49+
50+
simulator(atol=1e-16, rtol=1e-08, sens_atol=1e-06, sens_rtol=0.0001)
51+
52+
options(
53+
name='Seed',
54+
generateSeedEachIteration=True,
55+
saveSeedToDatabase=False,
56+
units='si',
57+
generateOutputHTML=False,
58+
generatePlots=False,
59+
saveSimulationProfiles=False,
60+
verboseComments=False,
61+
saveEdgeSpecies=True,
62+
keepIrreversible=False,
63+
trimolecularProductReversible=True,
64+
wallTime='00:00:05:00',
65+
saveSeedModulus=-1,
66+
)

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