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Merge pull request #159 from ReactionMechanismGenerator/keep_rmg_files
Backup key files and folder from an RMG run before restarting it
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/RMG.log
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dummy RMG log file |
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/chem.inp
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dummy chem.inp |
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/chem0113.inp
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dummy |
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/chem_annotated.inp
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ELEMENTS | ||
H | ||
D /2.014/ | ||
T /3.016/ | ||
C | ||
CI /13.003/ | ||
O | ||
OI /17.999/ | ||
N | ||
Ne | ||
Ar | ||
He | ||
Si | ||
S | ||
F | ||
Cl | ||
Br | ||
I | ||
X /195.083/ | ||
END | ||
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SPECIES | ||
Ar ! Ar | ||
Ne ! Ne | ||
furfuryl(1) ! furfuryl(1) | ||
END | ||
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THERM ALL | ||
300.000 1000.000 5000.000 | ||
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! Thermo library: primaryThermoLibrary | ||
Ar Ar 1 G 200.000 6000.000 1000.00 1 | ||
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 | ||
-7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 | ||
0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 | ||
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! Thermo library: primaryThermoLibrary | ||
Ne Ne 1 G 200.000 6000.000 1000.00 1 | ||
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 | ||
-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 | ||
0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 | ||
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! Thermo library: 2FFOH_thermo | ||
furfuryl(1) C 5H 6O 2 G 10.000 3000.000 992.72 1 | ||
6.39130000E+00 3.56842000E-02-1.91804000E-05 4.95507000E-09-4.98206000E-13 2 | ||
-3.04566000E+04-4.85274000E+00 3.89525000E+00 2.62426000E-02 2.45489000E-05 3 | ||
-4.41978000E-08 1.68630000E-11-2.90002000E+04 1.20103000E+01 4 | ||
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END | ||
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REACTIONS KCAL/MOLE MOLES | ||
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! Reaction index: Chemkin #1; RMG #1 | ||
! Library reaction: C2H2_init | ||
! Flux pairs: acetylene(2), C4H4(17); acetylene(2), C4H4(17); | ||
acetylene(2)+acetylene(2)<=>C4H4(17) 1.000e+00 0.000 0.000 | ||
PLOG/ 0.000987 1.280e+54 -12.650 68.650 / | ||
PLOG/ 0.000987 1.770e+88 -24.080 73.900 / | ||
PLOG/ 0.009869 3.090e+36 -7.640 56.790 / | ||
PLOG/ 0.009869 1.490e+62 -14.560 79.730 / | ||
PLOG/ 0.098690 2.690e+52 -11.490 76.010 / | ||
PLOG/ 0.098690 2.480e+41 -9.120 58.940 / | ||
PLOG/ 0.986900 2.640e+44 -8.980 74.000 / | ||
PLOG/ 0.986900 3.000e+33 -6.640 56.150 / | ||
PLOG/ 9.869000 4.300e+23 -3.600 52.310 / | ||
PLOG/ 9.869000 7.660e+33 -5.840 69.450 / | ||
PLOG/ 98.690000 6.500e+26 -3.750 67.720 / | ||
PLOG/ 98.690000 9.560e+11 0.000 47.720 / | ||
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! Reaction index: Chemkin #1221; RMG #45542 | ||
! PDep reaction: PDepNetwork #226 | ||
! Flux pairs: CHCHO(202), C2H2O(15133); | ||
CHCHO(202)(+M)<=>C2H2O(15133)(+M) 1.000e+00 0.000 0.000 | ||
TCHEB/ 300.000 2000.000 / | ||
PCHEB/ 0.005 98.692 / | ||
CHEB/ 6 4/ | ||
CHEB/ -1.944e+00 2.172e+00 7.470e-04 -1.384e-03 / | ||
CHEB/ 7.878e+00 4.088e-02 1.565e-03 -2.606e-03 / | ||
CHEB/ -1.853e-01 3.476e-02 1.717e-03 -2.170e-03 / | ||
CHEB/ -4.447e-02 2.642e-02 1.817e-03 -1.576e-03 / | ||
CHEB/ -2.767e-02 1.779e-02 1.748e-03 -9.650e-04 / | ||
CHEB/ -2.493e-02 1.046e-02 1.480e-03 -4.577e-04 / | ||
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END | ||
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/chem_edge.inp
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dummy chem edge file |
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/chem_edge_annotated.inp
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dummy chem edge annotated file |
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/species_dictionary.txt
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Ar | ||
1 Ar u0 p4 c0 | ||
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Ne | ||
1 Ne u0 p4 c0 | ||
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furfuryl(1) | ||
1 O u0 p2 c0 {4,S} {7,S} | ||
2 O u0 p2 c0 {3,S} {13,S} | ||
3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} | ||
4 C u0 p0 c0 {1,S} {3,S} {5,D} | ||
5 C u0 p0 c0 {4,D} {6,S} {10,S} | ||
6 C u0 p0 c0 {5,S} {7,D} {11,S} | ||
7 C u0 p0 c0 {1,S} {6,D} {12,S} | ||
8 H u0 p0 c0 {3,S} | ||
9 H u0 p0 c0 {3,S} | ||
10 H u0 p0 c0 {5,S} | ||
11 H u0 p0 c0 {6,S} | ||
12 H u0 p0 c0 {7,S} | ||
13 H u0 p0 c0 {2,S} | ||
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.../data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/species_edge_dictionary.txt
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Ar | ||
1 Ar u0 p4 c0 | ||
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Ne | ||
1 Ne u0 p4 c0 | ||
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furfuryl(1) | ||
1 O u0 p2 c0 {4,S} {7,S} | ||
2 O u0 p2 c0 {3,S} {13,S} | ||
3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} | ||
4 C u0 p0 c0 {1,S} {3,S} {5,D} | ||
5 C u0 p0 c0 {4,D} {6,S} {10,S} | ||
6 C u0 p0 c0 {5,S} {7,D} {11,S} | ||
7 C u0 p0 c0 {1,S} {6,D} {12,S} | ||
8 H u0 p0 c0 {3,S} | ||
9 H u0 p0 c0 {3,S} | ||
10 H u0 p0 c0 {5,S} | ||
11 H u0 p0 c0 {6,S} | ||
12 H u0 p0 c0 {7,S} | ||
13 H u0 p0 c0 {2,S} | ||
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C8H11O(18549) | ||
multiplicity 2 | ||
1 O u0 p2 c0 {2,S} {4,S} | ||
2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} | ||
3 C u0 p0 c0 {5,S} {8,S} {11,S} {12,S} | ||
4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} | ||
5 C u1 p0 c0 {2,S} {3,S} {15,S} | ||
6 C u0 p0 c0 {2,S} {7,D} {16,S} | ||
7 C u0 p0 c0 {4,S} {6,D} {17,S} | ||
8 C u0 p0 c0 {3,S} {9,D} {18,S} | ||
9 C u0 p0 c0 {8,D} {19,S} {20,S} | ||
10 H u0 p0 c0 {2,S} | ||
11 H u0 p0 c0 {3,S} | ||
12 H u0 p0 c0 {3,S} | ||
13 H u0 p0 c0 {4,S} | ||
14 H u0 p0 c0 {4,S} | ||
15 H u0 p0 c0 {5,S} | ||
16 H u0 p0 c0 {6,S} | ||
17 H u0 p0 c0 {7,S} | ||
18 H u0 p0 c0 {8,S} | ||
19 H u0 p0 c0 {9,S} | ||
20 H u0 p0 c0 {9,S} | ||
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C8H12O2(20177) | ||
1 O u0 p2 c0 {3,S} {6,S} | ||
2 O u0 p2 c0 {10,D} | ||
3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} | ||
4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} | ||
5 C u0 p0 c0 {3,S} {14,S} {15,S} {19,S} | ||
6 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} | ||
7 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} | ||
8 C u0 p0 c0 {3,S} {9,D} {21,S} | ||
9 C u0 p0 c0 {6,S} {8,D} {20,S} | ||
10 C u0 p0 c0 {2,D} {4,S} {22,S} | ||
11 H u0 p0 c0 {4,S} | ||
12 H u0 p0 c0 {6,S} | ||
13 H u0 p0 c0 {6,S} | ||
14 H u0 p0 c0 {5,S} | ||
15 H u0 p0 c0 {5,S} | ||
16 H u0 p0 c0 {7,S} | ||
17 H u0 p0 c0 {7,S} | ||
18 H u0 p0 c0 {7,S} | ||
19 H u0 p0 c0 {5,S} | ||
20 H u0 p0 c0 {9,S} | ||
21 H u0 p0 c0 {8,S} | ||
22 H u0 p0 c0 {10,S} | ||
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C3H4O2(20308) | ||
multiplicity 3 | ||
1 O u0 p2 c0 {3,S} {9,S} | ||
2 O u0 p2 c0 {5,D} | ||
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 C u1 p0 c0 {2,D} {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 {1,S} | ||
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C4H6O2(20309) | ||
multiplicity 3 | ||
1 O u0 p2 c0 {3,S} {12,S} | ||
2 O u0 p2 c0 {6,D} | ||
3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} | ||
4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} | ||
5 C u1 p0 c0 {4,S} {10,S} {11,S} | ||
6 C u1 p0 c0 {2,D} {3,S} | ||
7 H u0 p0 c0 {3,S} | ||
8 H u0 p0 c0 {4,S} | ||
9 H u0 p0 c0 {4,S} | ||
10 H u0 p0 c0 {5,S} | ||
11 H u0 p0 c0 {5,S} | ||
12 H u0 p0 c0 {1,S} | ||
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C3H7O(20310) | ||
multiplicity 2 | ||
1 O u0 p2 c0 {2,S} {11,S} | ||
2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} | ||
3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} | ||
4 C u1 p0 c0 {2,S} {9,S} {10,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 {3,S} | ||
9 H u0 p0 c0 {4,S} | ||
10 H u0 p0 c0 {4,S} | ||
11 H u0 p0 c0 {1,S} | ||
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[CH]CC-2(20311) | ||
multiplicity 3 | ||
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 C u2 p0 c0 {1,S} {9,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} | ||
9 H u0 p0 c0 {3,S} | ||
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tests/data/backup_rmg_files_before_restart/iteration_1/RMG/chemkin/tran.dat
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! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data | ||
! Name Index epsilon/k_B sigma mu alpha Zrot Source | ||
Ar 0 136.500 3.330 0.000 0.000 0.000 ! NOx2018 | ||
Ne 0 148.600 3.758 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! | ||
furfuryl(1) 2 501.522 6.610 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=651.33 K, Pc=32.77 bar (from Joback method) | ||
C2H2O(15133) 2 357.876 4.998 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=464.77 K, Pc=54.07 bar (from Joback method) |
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