revise test comparisons for updated cxx and fortran examples

test_problems/cxx_samples/custom_cxx_blessed.csv

@@ -1,101 +1,101 @@
-time (s), temp (K), Y_H2, Y_H, Y_O, Y_O2, Y_OH, Y_H2O, Y_HO2, Y_H2O2, Y_C, Y_CH, Y_CH2, Y_CH2(S), Y_CH3, Y_CH4, Y_CO, Y_CO2, Y_HCO, Y_CH2O, Y_CH2OH, Y_CH3O, Y_CH3OH, Y_C2H, Y_C2H2, Y_C2H3, Y_C2H4, Y_C2H5, Y_C2H6, Y_HCCO, Y_CH2CO, Y_HCCOH, Y_N, Y_NH, Y_NH2, Y_NH3, Y_NNH, Y_NO, Y_NO2, Y_N2O, Y_HNO, Y_CN, Y_HCN, Y_H2CN, Y_HCNN, Y_HCNO, Y_HOCN, Y_HNCO, Y_NCO, Y_N2, Y_AR, Y_C3H7, Y_C3H8, Y_CH2CHO, Y_CH3CHO
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-1e-05, 1001, 0.0272274, 1.5141e-11, 2.36666e-11, 0.216077, 8.58718e-12, 1.82183e-10, 7.54343e-10, 7.6488e-13, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.53047e-25, 4.50209e-24, 2.03024e-25, 8.98596e-26, 1.44601e-16, 2.03905e-23, 9.21935e-31, 2.8549e-17, 4.67355e-25, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
-2e-05, 1001, 0.0272274, 3.8057e-11, 6.37414e-11, 0.216077, 2.25488e-11, 9.07625e-10, 2.21572e-09, 4.03948e-12, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.95738e-24, 4.70867e-23, 3.15711e-24, 2.83328e-24, 3.63497e-16, 2.12845e-22, 4.96431e-29, 1.48666e-16, 7.26383e-24, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
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-9e-05, 1001, 0.0272274, 1.34035e-09, 2.34058e-09, 0.216077, 8.16373e-10, 8.29213e-08, 1.11813e-07, 5.21988e-10, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.71525e-23, 9.00388e-20, 8.24911e-21, 1.98995e-20, 1.28032e-14, 5.26521e-19, 1.36732e-23, 1.41168e-14, 1.8966e-20, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
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-0.00012, 1001, 0.0272274, 5.03171e-09, 8.79363e-09, 0.216076, 3.07192e-09, 3.29099e-07, 4.30439e-07, 2.18812e-09, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.43755e-22, 1.28123e-18, 1.18147e-19, 2.96872e-19, 4.80637e-14, 7.6174e-18, 7.91924e-22, 5.61186e-14, 2.71578e-19, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
-0.00013, 1001, 0.0272273, 7.80244e-09, 1.36367e-08, 0.216076, 4.77024e-09, 5.1494e-07, 6.69463e-07, 3.47092e-09, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.5885e-22, 3.08309e-18, 2.84486e-19, 7.18536e-19, 7.45304e-14, 1.8368e-17, 2.98534e-21, 8.7786e-14, 6.53829e-19, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
-0.00014, 1001.01, 0.0272273, 1.20985e-08, 2.11452e-08, 0.216075, 7.41245e-09, 8.03622e-07, 1.03905e-06, 5.49035e-09, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.49002e-21, 7.41263e-18, 6.84122e-19, 1.733e-18, 1.15568e-13, 4.42107e-17, 1.1184e-20, 1.36893e-13, 1.57192e-18, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
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-0.00016, 1001.01, 0.0272271, 2.91556e-08, 5.09466e-08, 0.216073, 1.80095e-08, 1.9525e-06, 2.49214e-06, 1.37871e-08, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.28439e-20, 4.29351e-17, 3.95926e-18, 1.00399e-17, 2.78508e-13, 2.56074e-16, 1.55356e-19, 3.31266e-13, 9.08857e-18, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
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-0.00018, 1001.03, 0.0272266, 7.08838e-08, 1.23785e-07, 0.216067, 4.46281e-08, 4.77262e-06, 5.94896e-06, 3.56667e-08, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.63162e-19, 2.51744e-16, 2.31418e-17, 5.8373e-17, 6.7715e-13, 1.49672e-15, 2.14841e-18, 8.01379e-13, 5.29997e-17, 0, 0, 0, 0, 0, 0, 0, 0, 0.756695, 0, 0, 0, 0, 0
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test_problems/cxx_samples/kin1_blessed.csv

@@ -1,103 +1,103 @@
 kinetics example 1: constant-pressure ignition,
-time (s),Temperature (K),Density (kg/m3),Pressure (Pa),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO
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-0.00091,2663.05,0.109621,101325,0.0324975,0.009018,0.00336657,0.0116402,0.0189435,0.277043,4.06679e-06,2.94229e-07,-1.13948e-35,-1.0972e-35,-6.28347e-35,-7.03253e-36,-5.22622e-34,-2.336e-34,-3.77453e-29,-4.85539e-29,-4.2182e-35,-1.34974e-33,-7.93826e-36,-4.25204e-37,-1.8115e-36,3.2789e-49,1.78657e-47,-8.14784e-52,-1.01477e-50,-2.20767e-51,-4.27636e-53,1.91329e-48,9.0343e-49,-1.37866e-47,3.51378e-07,4.79912e-08,1.11895e-08,1.1103e-08,1.90895e-08,0.000880956,1.56753e-07,2.5944e-07,5.89193e-08,1.22149e-35,3.50346e-33,-1.5682e-38,-1.71684e-39,-6.70599e-36,-6.18195e-33,3.37654e-33,-2.20073e-35,0.646605,0,-5.54963e-68,-3.87622e-69,-8.1233e-54,2.96057e-51
-0.00092,2663.18,0.109617,101325,0.0324906,0.00901061,0.00336306,0.0116308,0.0189357,0.277061,4.06492e-06,2.94252e-07,1.49314e-35,3.00585e-36,8.91471e-35,8.68116e-36,7.46415e-34,3.73685e-34,-3.77449e-29,-4.85594e-29,-6.20915e-35,1.15544e-33,1.00446e-35,5.70952e-37,2.60663e-36,6.33872e-50,1.49496e-48,3.16276e-52,8.05336e-51,2.65698e-51,4.98317e-53,1.9537e-48,1.05822e-48,-3.39662e-48,3.53485e-07,4.83708e-08,1.12991e-08,1.12184e-08,1.90751e-08,0.000896438,1.59533e-07,2.59634e-07,5.98975e-08,3.85201e-35,2.68691e-33,1.73513e-38,1.81942e-39,-3.73727e-36,-9.54039e-33,6.19552e-33,6.75547e-34,0.646606,0,2.39075e-68,1.77001e-69,-1.94072e-53,1.34709e-52
-0.00093,2663.29,0.109613,101325,0.0324846,0.00900387,0.00335978,0.0116219,0.0189283,0.277078,4.06308e-06,2.94265e-07,-1.22044e-35,1.70939e-35,-3.73912e-35,-2.27723e-36,-3.27751e-34,-2.08962e-34,-3.77362e-29,-4.85655e-29,1.30354e-35,5.62978e-34,-2.96773e-36,-2.12142e-37,-1.22048e-36,-8.70574e-49,-4.34301e-47,1.14701e-51,5.59003e-51,-7.0885e-52,-7.33844e-54,-7.8879e-48,-4.22218e-48,3.79001e-47,3.55582e-07,4.87478e-08,1.14076e-08,1.13324e-08,1.9062e-08,0.000911894,1.62304e-07,2.59811e-07,6.0873e-08,-1.01118e-34,-1.28791e-32,1.42651e-39,-5.89489e-42,2.00835e-35,3.26584e-32,-1.95811e-32,-1.29087e-33,0.646606,0,7.5513e-68,5.0877e-69,5.62817e-53,-6.90884e-51
-0.00094,2663.39,0.10961,101325,0.0324795,0.00899772,0.00335671,0.0116134,0.0189213,0.277093,4.06127e-06,2.9427e-07,-9.0549e-39,-1.63888e-35,-3.90543e-36,-2.09865e-36,-1.75276e-35,2.14766e-35,-3.77347e-29,-4.85708e-29,-7.99802e-35,-6.1874e-34,-1.95526e-36,-5.63018e-38,8.44497e-38,5.44224e-49,2.76118e-47,-8.8492e-52,-5.29295e-51,5.69835e-53,1.0926e-54,4.58787e-48,2.28808e-48,-2.34359e-47,3.57669e-07,4.91223e-08,1.15151e-08,1.14451e-08,1.90499e-08,0.000927324,1.65067e-07,2.59973e-07,6.18459e-08,7.0484e-35,8.88299e-33,-1.61106e-39,-8.80749e-40,-1.05614e-36,-1.88237e-32,1.14935e-32,6.88654e-34,0.646605,0,-5.25488e-68,-3.5754e-69,-4.55509e-53,3.95337e-51
-0.00095,2663.48,0.109608,101325,0.0324751,0.00899209,0.00335382,0.0116052,0.0189146,0.277107,4.05948e-06,2.94267e-07,1.71951e-36,2.11634e-36,6.05457e-36,8.5665e-37,4.20011e-35,1.79234e-35,-3.77302e-29,-4.85743e-29,-2.59759e-35,5.83256e-35,9.18186e-37,3.91982e-38,9.91018e-38,-6.35076e-50,-2.46699e-48,1.66436e-52,6.8459e-52,5.47277e-53,3.99127e-54,-6.05622e-49,-2.51198e-49,1.75596e-48,3.59745e-07,4.94946e-08,1.16216e-08,1.15566e-08,1.90389e-08,0.000942727,1.67821e-07,2.6012e-07,6.28163e-08,-1.28357e-35,-9.15023e-34,-1.86975e-39,2.80231e-40,-5.31645e-36,1.63856e-33,-9.41075e-34,-1.04603e-34,0.646604,0,3.99715e-69,2.47674e-70,-6.97396e-54,-5.89094e-52
-0.00096,2663.56,0.109606,101325,0.0324714,0.00898693,0.0033511,0.0115973,0.0189082,0.27712,4.05772e-06,2.94257e-07,-1.42184e-36,-2.37341e-36,-6.86994e-36,-9.45194e-37,-4.83098e-35,-2.07775e-35,-3.77278e-29,-4.85773e-29,-5.26388e-35,-8.32831e-35,-1.01631e-36,-4.35948e-38,-1.14705e-37,8.0317e-50,3.39983e-48,-1.21263e-52,-6.73543e-52,4.82123e-54,-2.31402e-55,6.5595e-49,2.2814e-49,-2.50673e-48,3.61812e-07,4.98646e-08,1.17272e-08,1.16669e-08,1.90287e-08,0.000958104,1.70566e-07,2.60255e-07,6.37843e-08,7.92206e-36,7.0551e-34,4.19271e-40,-3.0604e-40,3.76327e-36,-2.17488e-33,1.25966e-33,9.52881e-35,0.646602,0,-5.8027e-69,-3.76084e-70,3.7396e-54,4.81092e-52
-0.00097,2663.63,0.109604,101325,0.0324683,0.00898222,0.00334853,0.0115897,0.0189021,0.277131,4.05598e-06,2.94241e-07,8.6074e-37,2.09012e-36,6.55023e-36,8.87289e-37,4.91433e-35,2.30718e-35,-3.7726e-29,-4.85805e-29,-2.95544e-35,7.98712e-35,9.46045e-37,4.24743e-38,1.24352e-37,-5.28454e-50,-2.56688e-48,8.82483e-54,3.29772e-52,-8.57217e-53,-5.70215e-54,-2.60245e-49,-3.21545e-51,1.96994e-48,3.6387e-07,5.02326e-08,1.1832e-08,1.17762e-08,1.90194e-08,0.000973454,1.73304e-07,2.60378e-07,6.47498e-08,3.41022e-37,-2.672e-34,1.28494e-39,2.5869e-40,1.46801e-37,1.43067e-33,-8.94278e-34,-1.68476e-35,0.6466,0,4.93566e-69,3.38248e-70,5.36393e-54,6.14261e-53
-0.00098,2663.69,0.109602,101325,0.0324658,0.00897789,0.00334611,0.0115824,0.0188962,0.277141,4.05426e-06,2.94219e-07,2.29236e-37,-3.15137e-37,-1.37192e-36,-1.66607e-37,-1.16016e-35,-6.27884e-36,-3.77234e-29,-4.85833e-29,-3.96579e-35,-2.23844e-35,-1.77915e-37,-8.78853e-39,-3.18537e-38,3.70221e-51,3.95612e-49,5.73139e-53,1.04461e-52,8.16589e-53,5.19351e-54,-1.22572e-49,-1.2083e-49,-4.05935e-49,3.65919e-07,5.05986e-08,1.19361e-08,1.18845e-08,1.90108e-08,0.000988778,1.76033e-07,2.60491e-07,6.5713e-08,-2.24675e-36,-3.45736e-36,-8.26032e-40,-3.7165e-41,-2.76921e-36,-1.2566e-34,1.62958e-34,-2.70941e-35,0.646597,0,-1.1863e-69,-9.07253e-71,-5.96194e-54,-3.30767e-52
-0.00099,2663.74,0.109601,101325,0.0324638,0.00897392,0.00334381,0.0115753,0.0188906,0.27715,4.05256e-06,2.94192e-07,-2.04427e-37,-1.23631e-37,-2.09797e-37,-4.02693e-38,-1.28666e-36,-5.11268e-37,-3.77218e-29,-4.85853e-29,-3.88104e-35,1.33939e-36,-4.23053e-38,-1.69748e-39,-2.70738e-39,9.85628e-52,-8.99807e-51,-1.2547e-53,-4.02064e-53,-1.78461e-53,-1.00847e-54,3.4988e-50,2.88308e-50,6.16813e-50,3.6796e-07,5.09627e-08,1.20394e-08,1.19919e-08,1.90029e-08,0.00100407,1.78754e-07,2.60595e-07,6.66739e-08,-1.83862e-36,-1.5181e-34,-2.11856e-40,-1.45804e-41,7.93865e-37,1.45319e-35,-6.04866e-35,-2.31068e-36,0.646594,0,1.75212e-70,1.3191e-71,1.11004e-54,8.80049e-53
-0.001,2663.78,0.1096,101325,0.0324622,0.00897028,0.00334162,0.0115684,0.0188852,0.277158,4.05088e-06,2.9416e-07,2.24618e-37,1.78431e-37,4.72505e-37,7.27264e-38,3.31345e-36,1.54994e-36,-3.77209e-29,-4.8587e-29,-3.84278e-35,-1.9652e-36,7.5531e-38,3.23924e-39,7.7381e-39,-1.76283e-51,-2.68262e-50,7.71127e-54,3.09483e-53,1.33339e-53,7.2311e-55,-4.34228e-50,-2.70352e-50,-5.76479e-50,3.69992e-07,5.13252e-08,1.2142e-08,1.20985e-08,1.89955e-08,0.00101934,1.81468e-07,2.6069e-07,6.76325e-08,9.43504e-37,9.27492e-35,1.24997e-40,2.2501e-41,6.86676e-37,-4.82853e-37,1.70277e-36,-4.35704e-36,0.64659,0,-1.72817e-70,-1.33699e-71,-9.61431e-55,-8.41144e-53
+time (s),Temperature (K),Density (kg/m3),Pressure (Pa),H2,H,O,O2,OH,H2O,HO2,H2O2,AR,N2
+0,1001,0.257552,101325,0.285714,0,0,0.142857,0,0,0,0,0,0.571429
+1e-05,1001,0.257552,101325,0.285714,3.17811e-10,3.13011e-11,0.142857,1.06836e-11,2.13962e-10,4.83515e-10,4.75729e-13,0,0.571429
+2e-05,1001,0.257552,101325,0.285714,7.98733e-10,8.42867e-11,0.142857,2.80495e-11,1.06588e-09,1.42018e-09,2.51242e-12,0,0.571429
+3e-05,1001,0.257552,101325,0.285714,1.54152e-09,1.66114e-10,0.142857,5.48701e-11,2.9066e-09,3.05487e-09,7.38249e-12,0,0.571429
+4e-05,1001,0.257552,101325,0.285714,2.6892e-09,2.92542e-10,0.142857,9.63116e-11,6.27485e-09,5.76744e-09,1.70501e-11,0,0.571429
+5e-05,1001,0.257552,101325,0.285714,4.46296e-09,4.87932e-10,0.142857,1.60363e-10,1.20037e-08,1.01452e-08,3.45503e-11,0,0.571429
+6e-05,1001,0.257552,101325,0.285714,7.20484e-09,7.89961e-10,0.142857,2.59384e-10,2.13816e-08,1.7096e-08,6.45772e-11,0,0.571429
+7e-05,1001,0.257552,101325,0.285714,1.14439e-08,1.2569e-09,0.142857,4.12495e-10,3.64014e-08,2.80236e-08,1.14397e-10,0,0.571429
+8e-05,1001,0.257552,101325,0.285714,1.79984e-08,1.97888e-09,0.142857,6.49302e-10,6.01461e-08,4.5098e-08,1.95271e-10,0,0.571429
+9e-05,1001,0.257552,101325,0.285714,2.8135e-08,3.09541e-09,0.142857,1.01566e-09,9.73872e-08,7.16735e-08,3.24674e-10,0,0.571429
+0.0001,1001,0.257551,101325,0.285714,4.38142e-08,4.8224e-09,0.142857,1.58268e-09,1.55513e-07,1.12935e-07,5.29795e-10,0,0.571429
+0.00011,1001,0.257551,101325,0.285714,6.8074e-08,7.49442e-09,0.142857,2.46082e-09,2.45973e-07,1.76895e-07,8.53068e-10,0,0.571429
+0.00012,1001,0.257551,101325,0.285714,1.05626e-07,1.16303e-08,0.142857,3.82207e-09,3.86535e-07,2.75933e-07,1.36107e-09,0,0.571429
+0.00013,1001,0.257551,101325,0.285714,1.63794e-07,1.80362e-08,0.142856,5.93525e-09,6.04823e-07,4.29169e-07,2.15906e-09,0,0.571429
+0.00014,1001.01,0.25755,101325,0.285713,2.53985e-07,2.79676e-08,0.142856,9.22298e-09,9.43915e-07,6.66114e-07,3.4153e-09,0,0.571429
+0.00015,1001.01,0.25755,101325,0.285712,3.9405e-07,4.33881e-08,0.142855,1.43555e-08,1.4713e-06,1.03228e-06,5.40316e-09,0,0.571429
+0.00016,1001.01,0.257549,101325,0.285711,6.12097e-07,6.73875e-08,0.142855,2.24095e-08,2.29346e-06,1.59773e-06,8.57678e-09,0,0.571429
+0.00017,1001.02,0.257547,101325,0.28571,9.52806e-07,1.04872e-07,0.142853,3.51479e-08,3.58017e-06,2.47011e-06,1.37129e-08,0,0.57143
+0.00018,1001.03,0.257545,101325,0.285707,1.48822e-06,1.6374e-07,0.142851,5.55348e-08,5.60637e-06,3.8141e-06,2.21893e-08,0,0.571431
+0.00019,1001.05,0.257541,101325,0.285703,2.33695e-06,2.56965e-07,0.142848,8.87407e-08,8.82747e-06,5.88001e-06,3.65505e-08,0,0.571432
+0.0002,1001.08,0.257534,101325,0.285696,3.70014e-06,4.06479e-07,0.142842,1.44223e-07,1.40224e-05,9.04381e-06,6.16943e-08,0,0.571434
+0.00021,1001.12,0.257524,101325,0.285686,5.93303e-06,6.50859e-07,0.142834,2.40324e-07,2.2582e-05,1.38579e-05,1.07384e-07,0,0.571437
+0.00022,1001.2,0.257505,101325,0.285668,9.69738e-06,1.06159e-06,0.14282,4.15076e-07,3.71316e-05,2.10986e-05,1.9351e-07,0,0.571442
+0.00023,1001.35,0.257472,101325,0.285638,1.63092e-05,1.78002e-06,0.142798,7.53131e-07,6.29692e-05,3.17497e-05,3.60496e-07,0,0.571451
+0.00024,1001.62,0.257408,101325,0.285582,2.85861e-05,3.10708e-06,0.142761,1.4556e-06,0.000111592,4.67255e-05,6.86708e-07,0,0.571465
+0.00025,1002.18,0.257276,101325,0.285474,5.30109e-05,5.73278e-06,0.142696,3.01994e-06,0.000209681,6.58262e-05,1.3034e-06,0,0.571491
+0.00026,1003.4,0.256987,101325,0.285248,0.000105276,1.1331e-05,0.142578,6.65284e-06,0.000421488,8.53838e-05,2.35093e-06,0,0.571541
+0.00027,1006.13,0.256334,101325,0.284751,0.000223772,2.40457e-05,0.142341,1.50373e-05,0.000898864,9.75889e-05,3.76948e-06,0,0.571645
+0.00028,1012.32,0.254867,101325,0.283617,0.000504864,5.44836e-05,0.141821,3.44909e-05,0.00199315,0.000100045,5.0805e-06,0,0.57187
+0.00029,1026.78,0.251509,101325,0.28084,0.00124179,0.000135743,0.140565,8.53713e-05,0.00463701,9.86442e-05,5.49204e-06,0,0.572391
+0.0003,1064.77,0.243111,101325,0.272602,0.0037523,0.000424371,0.136889,0.000263873,0.0122158,9.42359e-05,3.91257e-06,0,0.573755
+0.00031,1207.88,0.216194,101325,0.228186,0.0212323,0.00271323,0.117542,0.00176305,0.0496768,8.0058e-05,2.14406e-06,0,0.578804
+0.00032,1718.41,0.157225,101325,0.0540747,0.0810062,0.0197642,0.0333215,0.0162753,0.196693,2.08321e-05,1.74895e-06,0,0.598842
+0.00033,1951.25,0.141082,101325,0.0544164,0.0586774,0.0167016,0.0283271,0.0207567,0.210942,1.34752e-05,7.3417e-07,0,0.610165
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test_problems/fortran/f77_ctlib_blessed.txt

@@ -1,53 +1,10 @@
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