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Moved files under rmgpy/cantherm/test to rmgpy/cantherm/files directory so they aren't categorized as unittests.
1 parent dac8885 commit 69e655e

14 files changed

Lines changed: 960 additions & 7 deletions

‎rmgpy/cantherm/commonTest.py‎

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@@ -61,7 +61,7 @@ def setUp(self):
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cantherm = CanTherm()
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jobList = cantherm.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),r'test/methoxy.py'))
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jobList = cantherm.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),r'files/methoxy.py'))
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pdepjob = jobList[-1]
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self.kineticsjob = jobList[0]
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pdepjob.activeJRotor = True

rmgpy/cantherm/test/OH_f12.out renamed to rmgpy/cantherm/files/OH_f12.out

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‎rmgpy/cantherm/files/cantherm.log‎

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CanTherm execution initiated at Thu Sep 25 10:27:54 2014
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###############################################################
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# #
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# CanTherm #
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# #
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# Version: 0.1.0 (14 May 2009) #
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# Authors: RMG Developers (rmg_dev@mit.edu) #
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# P.I.: William H. Green (whgreen@mit.edu) #
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# Website: http://rmg.sourceforge.net/ #
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# #
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###############################################################
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Loading transition state TS3...
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Loading transition state TS2...
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Loading transition state TS1...
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Loading species methoxy...
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Loading species CH2O...
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Loading species H...
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Loading species CH2Ob...
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Loading species Hb...
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Loading species CH2OH...
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Loading species He...
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Loading reaction CH2O+H=Methoxy...
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Loading reaction CH2OH = CH2Ob+Hb...
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Loading reaction CH2OH = Methoxy...
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Loading network methoxy...
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Generating Arrhenius kinetics model for Arrhenius...
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Saving kinetics for CH2O + H <=> methoxy...
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Generating Arrhenius kinetics model for Arrhenius...
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Saving kinetics for CH2OH <=> methoxy...
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Generating Arrhenius kinetics model for Arrhenius...
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Saving kinetics for CH2OH <=> Hb + CH2Ob...
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========================================================================
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methoxy network information
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---------------------------
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Isomers:
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methoxy 39.497 kJ/mol
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CH2OH 0 kJ/mol
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Reactant channels:
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CH2O + H 120.039 kJ/mol
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Product channels:
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Hb + CH2Ob 120.039 kJ/mol
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Path reactions:
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CH2O + H <=> methoxy 142.674 kJ/mol
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CH2OH <=> Hb + CH2Ob 167.151 kJ/mol
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CH2OH <=> methoxy 162.758 kJ/mol
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========================================================================
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Calculating densities of states for <rmgpy.pdep.network.Network instance at 0x3b16c68>...
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Using 631 grains from 0.00 to 399.98 kJ/mol in steps of 0.63 kJ/mol to compute densities of states
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Calculating phenomenological rate coefficients for <rmgpy.pdep.network.Network instance at 0x3b16c68>...
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Using 500 grains from 0.00 to 316.81 kJ/mol in steps of 0.63 kJ/mol to compute the k(T,P) values at 450 K
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Using 500 grains from 0.00 to 333.44 kJ/mol in steps of 0.67 kJ/mol to compute the k(T,P) values at 500 K
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Using 500 grains from 0.00 to 392.64 kJ/mol in steps of 0.79 kJ/mol to compute the k(T,P) values at 678 K
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Using 500 grains from 0.00 to 399.96 kJ/mol in steps of 0.80 kJ/mol to compute the k(T,P) values at 700 K
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Saving pressure dependence results for <rmgpy.pdep.network.Network instance at 0x3b16c68>...
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CanTherm execution terminated at Thu Sep 25 10:28:08 2014
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Memory used: 65.66 MB

‎rmgpy/cantherm/files/chem.inp‎

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CH2O + H <=> methoxy 1.534e+09 1.372 4.449
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CH2OH <=> methoxy 5.635e+11 0.320 39.048
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CH2OH <=> Hb + CH2Ob 5.512e+10 0.869 40.251
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CH2OH <=> methoxy 1.0 0.0 0.0
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PLOG/ 0.010 6.442e+40 -11.19 46.86 /
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PLOG/ 0.068 4.360e+38 -10.01 46.13 /
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PLOG/ 0.464 2.894e+34 -8.26 44.87 /
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PLOG/ 3.162 2.741e+30 -6.63 43.63 /
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PLOG/ 21.544 9.169e+27 -5.53 42.83 /
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PLOG/ 146.780 2.349e+26 -4.73 42.53 /
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PLOG/ 1000.000 5.734e+21 -3.02 41.65 /
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CH2O + H <=> methoxy 1.0 0.0 0.0
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PLOG/ 0.010 2.571e+22 -4.40 6.61 /
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PLOG/ 0.068 2.365e+23 -4.44 6.68 /
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PLOG/ 0.464 3.956e+24 -4.55 6.98 /
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PLOG/ 3.162 3.278e+25 -4.55 7.47 /
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PLOG/ 21.544 1.181e+25 -4.13 7.88 /
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PLOG/ 146.780 6.287e+21 -2.85 7.57 /
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PLOG/ 1000.000 9.843e+15 -0.86 6.29 /
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methoxy <=> CH2OH 1.0 0.0 0.0
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PLOG/ 0.010 1.291e+40 -10.67 37.38 /
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PLOG/ 0.068 8.737e+37 -9.49 36.66 /
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PLOG/ 0.464 5.799e+33 -7.74 35.40 /
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PLOG/ 3.162 5.492e+29 -6.10 34.16 /
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PLOG/ 21.544 1.837e+27 -5.01 33.35 /
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PLOG/ 146.780 4.706e+25 -4.21 33.06 /
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PLOG/ 1000.000 1.149e+21 -2.50 32.18 /
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CH2O + H <=> CH2OH 1.0 0.0 0.0
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PLOG/ 0.010 9.330e+34 -7.68 15.43 /
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PLOG/ 0.068 2.570e+32 -6.62 14.87 /
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PLOG/ 0.464 2.132e+27 -4.80 13.71 /
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PLOG/ 3.162 1.858e+21 -2.73 12.29 /
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PLOG/ 21.544 4.850e+15 -0.86 10.94 /
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PLOG/ 146.780 1.291e+12 0.33 10.38 /
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PLOG/ 1000.000 8.044e+06 2.02 9.75 /
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methoxy <=> CH2O + H 1.0 0.0 0.0
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PLOG/ 0.010 8.057e+22 -4.36 26.81 /
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PLOG/ 0.068 7.412e+23 -4.40 26.88 /
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PLOG/ 0.464 1.240e+25 -4.51 27.18 /
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PLOG/ 3.162 1.028e+26 -4.52 27.67 /
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PLOG/ 21.544 3.703e+25 -4.09 28.08 /
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PLOG/ 146.780 1.971e+22 -2.82 27.77 /
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PLOG/ 1000.000 3.085e+16 -0.83 26.49 /
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CH2OH <=> CH2O + H 1.0 0.0 0.0
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PLOG/ 0.010 1.460e+36 -8.17 45.10 /
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PLOG/ 0.068 4.020e+33 -7.11 44.55 /
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PLOG/ 0.464 3.335e+28 -5.29 43.38 /
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PLOG/ 3.162 2.907e+22 -3.21 41.96 /
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PLOG/ 21.544 7.588e+16 -1.35 40.61 /
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PLOG/ 146.780 2.019e+13 -0.15 40.05 /
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PLOG/ 1000.000 1.258e+08 1.53 39.42 /
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methoxy <=> Hb + CH2Ob 1.0 0.0 0.0
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PLOG/ 0.010 4.540e+14 -2.09 31.47 /
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PLOG/ 0.068 9.195e+15 -2.22 31.86 /
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PLOG/ 0.464 3.469e+16 -2.11 32.45 /
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PLOG/ 3.162 1.828e+14 -1.13 32.45 /
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PLOG/ 21.544 1.170e+09 0.70 31.51 /
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PLOG/ 146.780 4.503e+04 2.21 30.74 /
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PLOG/ 1000.000 6.529e+01 3.18 30.83 /
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CH2OH <=> Hb + CH2Ob 1.0 0.0 0.0
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PLOG/ 0.010 3.186e+20 -3.24 41.39 /
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PLOG/ 0.068 1.036e+22 -3.44 41.88 /
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PLOG/ 0.464 7.053e+22 -3.43 42.58 /
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PLOG/ 3.162 7.030e+20 -2.56 42.62 /
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PLOG/ 21.544 1.850e+16 -0.96 41.70 /
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PLOG/ 146.780 2.275e+12 0.34 40.70 /
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PLOG/ 1000.000 7.648e+10 0.82 40.29 /
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CH2O + H <=> Hb + CH2Ob 1.0 0.0 0.0
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PLOG/ 0.010 1.012e+09 1.31 9.97 /
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PLOG/ 0.068 4.064e+09 1.14 10.38 /
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PLOG/ 0.464 1.070e+10 1.05 11.16 /
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PLOG/ 3.162 7.034e+07 1.79 11.56 /
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PLOG/ 21.544 3.503e+01 3.78 10.77 /
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PLOG/ 146.780 1.517e-06 6.02 9.51 /
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PLOG/ 1000.000 8.670e-11 7.21 9.49 /
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rmgpy/cantherm/test/ethylene.log renamed to rmgpy/cantherm/files/ethylene.log

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rmgpy/cantherm/test/ethylene_G3.log renamed to rmgpy/cantherm/files/ethylene_G3.log

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rmgpy/cantherm/test/ethylene_f12_dz.out renamed to rmgpy/cantherm/files/ethylene_f12_dz.out

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rmgpy/cantherm/test/ethylene_f12_qz.out renamed to rmgpy/cantherm/files/ethylene_f12_qz.out

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rmgpy/cantherm/test/methoxy.py renamed to rmgpy/cantherm/files/methoxy.py

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‎rmgpy/cantherm/files/network.pdf‎

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