New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
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require 'formula'
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2011-03-10 05:11:03 +00:00
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class Cantera < Formula
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
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homepage 'http://code.google.com/p/cantera/'
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2012-03-11 02:25:11 +00:00
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url 'http://cantera.googlecode.com/files/cantera-1.8.0-beta.tar.gz'
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2012-09-03 18:33:56 +00:00
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sha1 'c62666590c65c9a5a17c0867f0f6b6789984131f'
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
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head 'http://cantera.googlecode.com/svn/cantera18/trunk/'
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depends_on 'numpy' => :python
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2012-03-11 02:25:11 +00:00
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depends_on 'graphviz'
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New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
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2012-03-11 02:25:11 +00:00
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# fixes the Makefiles in Cantera/cxx/demos/ that have broken install commands
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
|
|
|
def patches
|
|
|
|
DATA
|
|
|
|
end
|
|
|
|
|
|
|
|
def install
|
2011-03-18 17:30:47 +00:00
|
|
|
if MacOS.prefer_64_bit?
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
|
|
|
# There is probably a better way to do this, but this seems to work for my purposes:
|
2013-08-02 03:40:42 +00:00
|
|
|
ENV['CFLAGS'] += " -arch #{Hardware::CPU.arch_64_bit}"
|
|
|
|
ENV['CXX_OPT'] = "-arch #{Hardware::CPU.arch_64_bit}"
|
|
|
|
ENV['ARCHFLAGS'] = "-arch #{Hardware::CPU.arch_64_bit}"
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
|
|
|
# Maybe this does all that's needed?
|
|
|
|
ENV['BITCOMPILE'] = '64'
|
2013-08-02 03:40:42 +00:00
|
|
|
buildname = "#{Hardware::CPU.arch_64_bit}-apple-darwin"
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
|
|
|
else
|
|
|
|
buildname = nil # let autoconf guess
|
|
|
|
end
|
|
|
|
|
|
|
|
# These are the Cantera settings that I want:
|
|
|
|
ENV['DEBUG_MODE'] = 'y'
|
|
|
|
ENV['PYTHON_PACKAGE'] = "full"
|
|
|
|
ENV['USE_NUMPY'] = "y"
|
|
|
|
ENV['BUILD_MATLAB_TOOLBOX'] = 'n'
|
|
|
|
ENV['WITH_PRIME'] = 'y'
|
|
|
|
ENV['WITH_H298MODIFY_CAPABILITY'] = 'y'
|
|
|
|
ENV['WITH_VCSNONIDEAL'] = 'y'
|
|
|
|
ENV['ARCHIVE'] = "libtool -static -o"
|
|
|
|
# I'm not entirely sure that this is required,
|
|
|
|
# but it doesn't seem to hurt and I used to need something like it:
|
|
|
|
ENV['NUMPY_INC_DIR'] = `python -c "from numpy import get_include; print get_include()"`.strip
|
|
|
|
|
|
|
|
# The Makefile doesn't like to run in parallel
|
|
|
|
ENV.deparallelize
|
|
|
|
|
|
|
|
# Put the manuals in the right place
|
|
|
|
inreplace 'configure', 'ct_mandir=${prefix}', "ct_mandir=#{man}"
|
|
|
|
|
|
|
|
system "./preconfig", "--disable-debug",
|
|
|
|
"--disable-dependency-tracking",
|
|
|
|
"--prefix=#{prefix}",
|
|
|
|
"--mandir=#{man}",
|
|
|
|
(buildname ? "--build=#{buildname}" : "")
|
|
|
|
system "make"
|
|
|
|
system "make install"
|
|
|
|
end
|
|
|
|
|
2012-03-11 02:25:11 +00:00
|
|
|
def caveats; <<-EOS.undent
|
|
|
|
The license, demos, tutorials, data, etc. can be found in:
|
2012-11-25 19:42:57 +00:00
|
|
|
#{opt_prefix}
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
|
|
|
|
2012-03-11 02:25:11 +00:00
|
|
|
Try the following in python to find the equilibrium composition of a
|
|
|
|
stoichiometric methane/air mixture at 1000 K and 1 atm:
|
|
|
|
>>> import Cantera
|
|
|
|
>>> g=Cantera.GRI30()
|
|
|
|
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
|
|
|
|
>>> g.equilibrate('TP')
|
|
|
|
>>> g
|
|
|
|
EOS
|
New formula: Cantera 1.8
Cantera is a suite of object-oriented software tools for problems involving
chemical kinetics, thermodynamics, and/or transport processes.
This formula gets the 1.8.0-beta source from the google code site,
http://code.google.com/p/cantera/ and builds it the way I want it: 64-bit
architecture with the full python package and numpy.
A simple 'brew install cantera' gives me:
/usr/local/Cellar/cantera/1.8.0b: 668 files, 30M, built in 5.5 minutes
I can then do the following demo (using a homebrew python) which uses the
GRI-Mech 3.0 kinetic model to find the equilibrium composition of a
stoichiometric mixture of methane and air at 1000 Kelvin and 1 atmosphere:
macbookpro:~ rwest$ python
Python 2.7 (r27:82500, Aug 16 2010, 14:45:41)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import Cantera
>>> g=Cantera.GRI30()
>>> g.set(X='CH4:1, O2:2, N2:8', T=1000, P=Cantera.OneAtm)
>>> g.equilibrate('TP')
>>> g
gri30:
temperature 1000 K
pressure 101325 Pa
density 0.336957 kg/m^3
mean mol. weight 27.6498 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.03847e+06 -5.636e+07 J
internal energy -2.33917e+06 -6.468e+07 J
entropy 8643.6 2.39e+05 J/K
Gibbs function -1.06821e+07 -2.954e+08 J
heat capacity c_p 1311.88 3.627e+04 J/K
heat capacity c_v 1011.18 2.796e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 7.61286e-08 5.55034e-09 -33.8964
H 6.26175e-13 2.28264e-14 -16.9482
O 3.28152e-14 1.89883e-14 -21.7574
O2 4.3563e-08 5.04148e-08 -43.5148
OH 3.30789e-09 2.03467e-09 -38.7056
H2O 0.181818 0.118464 -55.6538
HO2 1.22441e-14 1.46163e-14 -60.463
H2O2 1.0757e-13 1.32332e-13 -77.4112
C 2.27652e-44 9.88915e-45 -34.5822
CH 5.81653e-44 2.73871e-44 -51.5304
CH2 8.38153e-40 4.25199e-40 -68.4786
CH2(S) 4.46855e-42 2.26692e-42 -68.4786
CH3 3.45038e-34 1.87617e-34 -85.4268
CH4 2.42853e-30 1.40906e-30 -102.375
CO 2.6519e-08 2.68649e-08 -56.3396
CO2 0.0909091 0.144698 -78.0969
HCO 5.1743e-22 5.4304e-22 -73.2878
CH2O 1.12139e-21 1.21778e-21 -90.2359
CH2OH 3.08627e-32 3.46403e-32 -107.184
CH3O 7.46237e-35 8.37578e-35 -107.184
CH3OH 4.44146e-30 5.14701e-30 -124.132
C2H 2.34749e-55 2.12506e-55 -86.1125
C2H2 1.673e-45 1.57547e-45 -103.061
C2H3 8.12731e-55 7.94977e-55 -120.009
C2H4 6.60022e-50 6.69664e-50 -136.957
C2H5 4.98569e-59 5.24027e-59 -153.905
C2H6 1.36667e-56 1.48628e-56 -170.854
HCCO 1.87989e-42 2.78955e-42 -107.87
CH2CO 4.03465e-38 6.13407e-38 -124.818
HCCOH 6.9093e-45 1.05045e-44 -124.818
N 2.53717e-22 1.28527e-22 -12.5845
NH 5.98875e-22 3.25207e-22 -29.5327
NH2 8.37524e-20 4.85331e-20 -46.4809
NH3 1.04731e-14 6.45078e-15 -63.4291
NNH 2.69259e-19 2.82616e-19 -42.1172
NO 1.37659e-08 1.49391e-08 -34.3419
NO2 3.38433e-13 5.63106e-13 -56.0993
N2O 1.09383e-12 1.74115e-12 -46.9264
HNO 5.09799e-16 5.71828e-16 -51.2901
CN 9.63391e-33 9.06525e-33 -47.1667
HCN 8.91222e-24 8.71104e-24 -64.1149
H2CN 6.76004e-36 6.85387e-36 -81.063
HCNN 1.39332e-43 2.0677e-43 -76.6993
HCNO 8.54635e-33 1.32987e-32 -85.8722
HOCN 2.37596e-23 3.69716e-23 -85.8722
HNCO 7.70146e-18 1.1984e-17 -85.8722
NCO 3.47359e-24 5.27852e-24 -68.924
N2 0.727273 0.736838 -25.169
AR 0 0
C3H7 9.64128e-85 1.50247e-84 -222.384
C3H8 2.79983e-82 4.46523e-82 -239.332
CH2CHO 8.72194e-48 1.35783e-47 -141.766
CH3CHO 3.16573e-45 5.04381e-45 -158.715
>>>
Signed-off-by: David Höppner <0xffea@gmail.com>
* use snow_leopard_64?
* remove version
2010-08-19 20:17:22 +00:00
|
|
|
end
|
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|
|
end
|
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|
|
|
|
|
|
__END__
|
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|
|
diff --git a/Cantera/cxx/demos/Makefile.in b/Cantera/cxx/demos/Makefile.in
|
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|
|
index acd0a0b..554dd54 100644
|
|
|
|
--- a/Cantera/cxx/demos/Makefile.in
|
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|
+++ b/Cantera/cxx/demos/Makefile.in
|
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|
@@ -19,7 +19,7 @@ test:
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|
|
install:
|
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|
@INSTALL@ -d @ct_demodir@/cxx
|
|
|
|
- @INSTALL@ Makefile -m ug+rw,o+r @ct_demodir@/cxx
|
|
|
|
+ @INSTALL@ -m ug+rw,o+r Makefile @ct_demodir@/cxx
|
|
|
|
cd combustor; @MAKE@ install
|
|
|
|
cd flamespeed; @MAKE@ install
|
|
|
|
cd kinetics1; @MAKE@ install
|
|
|
|
diff --git a/Cantera/cxx/demos/NASA_coeffs/Makefile.in b/Cantera/cxx/demos/NASA_coeffs/Makefile.in
|
|
|
|
index 4038fa2..4ccc46d 100644
|
|
|
|
--- a/Cantera/cxx/demos/NASA_coeffs/Makefile.in
|
|
|
|
+++ b/Cantera/cxx/demos/NASA_coeffs/Makefile.in
|
|
|
|
@@ -89,8 +89,8 @@ install:
|
|
|
|
@INSTALL@ -d $(INSTALL_DIR)
|
|
|
|
@INSTALL@ -c -m ug+rw,o+r Makefile.install $(INSTALL_DIR)/Makefile
|
|
|
|
@(for ihhh in *.cpp *blessed* ; do \
|
|
|
|
- @INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR) ; \
|
|
|
|
- echo "@INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR)" ; \
|
|
|
|
+ @INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR) ; \
|
|
|
|
+ echo "@INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR)" ; \
|
|
|
|
done )
|
|
|
|
@INSTALL@ runtest $(INSTALL_DIR) ;
|
|
|
|
|
|
|
|
diff --git a/Cantera/cxx/demos/combustor/Makefile.in b/Cantera/cxx/demos/combustor/Makefile.in
|
|
|
|
index 1a46070..d603a7f 100644
|
|
|
|
--- a/Cantera/cxx/demos/combustor/Makefile.in
|
|
|
|
+++ b/Cantera/cxx/demos/combustor/Makefile.in
|
|
|
|
@@ -88,8 +88,8 @@ install:
|
|
|
|
@INSTALL@ -d $(INSTALL_DIR)
|
|
|
|
@INSTALL@ -c -m ug+rw,o+r Makefile.install $(INSTALL_DIR)/Makefile
|
|
|
|
@(for ihhh in *.cpp *blessed* ; do \
|
|
|
|
- @INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR) ; \
|
|
|
|
- echo "@INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR)" ; \
|
|
|
|
+ @INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR) ; \
|
|
|
|
+ echo "@INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR)" ; \
|
|
|
|
done )
|
|
|
|
@INSTALL@ runtest $(INSTALL_DIR) ;
|
|
|
|
|
|
|
|
diff --git a/Cantera/cxx/demos/flamespeed/Makefile.in b/Cantera/cxx/demos/flamespeed/Makefile.in
|
|
|
|
index b55941e..10828a4 100644
|
|
|
|
--- a/Cantera/cxx/demos/flamespeed/Makefile.in
|
|
|
|
+++ b/Cantera/cxx/demos/flamespeed/Makefile.in
|
|
|
|
@@ -89,8 +89,8 @@ install:
|
|
|
|
@INSTALL@ -d $(INSTALL_DIR)
|
|
|
|
@INSTALL@ -c -m ug+rw,o+r Makefile.install $(INSTALL_DIR)/Makefile
|
|
|
|
@(for ihhh in *.cpp *blessed* ; do \
|
|
|
|
- @INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR) ; \
|
|
|
|
- echo "@INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR)" ; \
|
|
|
|
+ @INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR) ; \
|
|
|
|
+ echo "@INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR)" ; \
|
|
|
|
done )
|
|
|
|
@INSTALL@ runtest $(INSTALL_DIR) ;
|
|
|
|
|
|
|
|
diff --git a/Cantera/cxx/demos/kinetics1/Makefile.in b/Cantera/cxx/demos/kinetics1/Makefile.in
|
|
|
|
index 336a2eb..ac5c891 100644
|
|
|
|
--- a/Cantera/cxx/demos/kinetics1/Makefile.in
|
|
|
|
+++ b/Cantera/cxx/demos/kinetics1/Makefile.in
|
|
|
|
@@ -89,8 +89,8 @@ install:
|
|
|
|
@INSTALL@ -d $(INSTALL_DIR)
|
|
|
|
@INSTALL@ -c -m ug+rw,o+r Makefile.install $(INSTALL_DIR)/Makefile
|
|
|
|
@(for ihhh in *.cpp *.h *blessed* ; do \
|
|
|
|
- @INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR) ; \
|
|
|
|
- echo "@INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR)" ; \
|
|
|
|
+ @INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR) ; \
|
|
|
|
+ echo "@INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR)" ; \
|
|
|
|
done )
|
|
|
|
@INSTALL@ runtest $(INSTALL_DIR) ;
|
|
|
|
|
|
|
|
diff --git a/Cantera/cxx/demos/rankine/Makefile.in b/Cantera/cxx/demos/rankine/Makefile.in
|
|
|
|
index 05d776a..0892cdc 100644
|
|
|
|
--- a/Cantera/cxx/demos/rankine/Makefile.in
|
|
|
|
+++ b/Cantera/cxx/demos/rankine/Makefile.in
|
|
|
|
@@ -89,8 +89,8 @@ install:
|
|
|
|
@INSTALL@ -d $(INSTALL_DIR)
|
|
|
|
@INSTALL@ -c -m ug+rw,o+r Makefile.install $(INSTALL_DIR)/Makefile
|
|
|
|
@(for ihhh in *.cpp *blessed* ; do \
|
|
|
|
- @INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR) ; \
|
|
|
|
- echo "@INSTALL@ $${ihhh} -m ug+rw,o+r $(INSTALL_DIR)" ; \
|
|
|
|
+ @INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR) ; \
|
|
|
|
+ echo "@INSTALL@ -m ug+rw,o+r $${ihhh} $(INSTALL_DIR)" ; \
|
|
|
|
done )
|
|
|
|
@INSTALL@ runtest $(INSTALL_DIR) ;
|
|
|
|
|