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 16:17:22 -04:00 · 2010-08-19 16:17:22 -04:00 · 356b4af0ff
parent 3872bce9c4
commit 356b4af0ff
1 changed files with 162 additions and 0 deletions
--- a/Formula/cantera.rb
+++ b/Formula/cantera.rb
@ -0,0 +1,162 @@
+require 'formula'
+
+class Cantera <Formula
+  url 'http://cantera.googlecode.com/files/cantera-1.8.0-beta.tar.gz'
+  homepage 'http://code.google.com/p/cantera/'
+  md5 '53d923922535c64b7e6b9f07bbfcf866'
+  head 'http://cantera.googlecode.com/svn/cantera18/trunk/'
+
+  depends_on 'numpy' => :python
+  depends_on 'graphviz' # for the reaction flux diagrams
+
+  def patches
+    # fixes the Makefiles in Cantera/cxx/demos/ that have broken install commands
+    DATA
+  end
+
+  def install
+
+    if snow_leopard_64?
+      # There is probably a better way to do this, but this seems to work for my purposes:
+      ENV['CFLAGS'] += " -arch x86_64"
+      ENV['CXX_OPT'] = "-arch x86_64"
+      ENV['ARCHFLAGS'] = "-arch x86_64"
+      # Maybe this does all that's needed?
+      ENV['BITCOMPILE'] = '64'
+      buildname = "x86_64-apple-darwin"
+    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
+
+  def caveats; <<-EOS
+The license, demos, tutorials, data, etc. can be found in:
+ #{prefix}
+
+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
+  end
+end
+
+__END__
+diff --git a/Cantera/cxx/demos/Makefile.in b/Cantera/cxx/demos/Makefile.in
+index acd0a0b..554dd54 100644
+--- a/Cantera/cxx/demos/Makefile.in
+++ b/Cantera/cxx/demos/Makefile.in
+@@ -19,7 +19,7 @@ test:
+ 
+ install:
+ 	@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) ;
+