Put the equilibrium examples into a test format.

Cantera/python/examples/equilibrium/Makefile.in

@@ -1,16 +1,31 @@
 #!/bin/sh
 
-PY_DEMOS = simple.py stoich.py adiabatic.py multiphase_plasma.py
-PYTHON_CMD = @PYTHON_CMD@
+PY_DEMOS = simple_test stoich_flame adiabatic_flame multiphase_plasma
+MAKE = @MAKE@
 
 run:
 	@(for py in $(PY_DEMOS) ; do \
 	    echo "running $${py}..."; \
-          $(PYTHON_CMD) "$${py}"; \
+	    cd "$${py}"; \
+            $(MAKE) run ; \
+	    cd .. ; \
+	done)
+
+test:
+	@(for py in $(PY_DEMOS) ; do \
+	    echo "running $${py} test"; \
+	    cd "$${py}"; \
+            $(MAKE) test ; \
+	    cd .. ; \
 	done)
 
 clean:
 	rm -f *.log *.csv *.xml
+	@(for py in $(PY_DEMOS) ; do \
+	    cd "$${py}"; \
+            $(MAKE) clean ; \
+	    cd .. ; \
+	done)
 
 # end of file
 

Cantera/python/examples/equilibrium/adiabatic_flame/adiabatic.py

@@ -74,8 +74,11 @@ for i in range(npoints):
    mix.setPressure(pres)
 
    # equilibrate the mixture adiabatically at constant P
-   mix.equilibrate('HP', maxsteps = 1000,
-                   err = 1.0e-6, maxiter = 200, loglevel=0)
+   # 
+   #    mix.equilibrate('HP', maxsteps = 1000,
+   #                err = 1.0e-6, maxiter = 200, loglevel=0)
+   mix.vcs_equilibrate('HP', maxsteps = 1000,
+                       rtol = 1.0e-6, maxiter = 200, loglevel=0)
    
    tad[i] = mix.temperature();
    print 'At phi = %12.4g, Tad = %12.4g'  % (phi[i],tad[i])

Cantera/python/examples/equilibrium/multiphase_plasma/.cvsignore

@@ -0,0 +1,8 @@
+Makefile
+runtest
+KOH.xml
+ct2ctml.log
+diff_csv.txt
+diff_out_0.txt
+equil_koh.csv
+output_0.txt

Cantera/python/examples/equilibrium/multiphase_plasma/Makefile.in

@@ -0,0 +1,14 @@
+#!/bin/sh
+
+PYTHON_CMD = @PYTHON_CMD@
+
+run:
+	$(PYTHON_CMD) multiphase_plasma.py
+
+test:
+	./runtest
+clean:
+	rm -f *.log *.csv *.xml
+
+# end of file
+

Cantera/python/examples/equilibrium/multiphase_plasma/cleanup

@@ -0,0 +1,5 @@
+#!/bin/sh
+#
+/bin/rm -rf equilibrate_log*.html
+/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \
+            equil_koh.csv output_0.txt diff*

Cantera/python/examples/equilibrium/multiphase_plasma/equil_koh_blessed_0.csv

@@ -0,0 +1,101 @@
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Cantera/python/examples/equilibrium/multiphase_plasma/output_blessed_0.txt

@@ -0,0 +1,100 @@
+T =  350.0
+T =  400.0
+T =  450.0
+T =  500.0
+T =  550.0
+T =  600.0
+T =  650.0
+T =  700.0
+T =  750.0
+T =  800.0
+T =  850.0
+T =  900.0
+T =  950.0
+T =  1000.0
+T =  1050.0
+T =  1100.0
+T =  1150.0
+T =  1200.0
+T =  1250.0
+T =  1300.0
+T =  1350.0
+T =  1400.0
+T =  1450.0
+T =  1500.0
+T =  1550.0
+T =  1600.0
+T =  1650.0
+T =  1700.0
+T =  1750.0
+T =  1800.0
+T =  1850.0
+T =  1900.0
+T =  1950.0
+T =  2000.0
+T =  2050.0
+T =  2100.0
+T =  2150.0
+T =  2200.0
+T =  2250.0
+T =  2300.0
+T =  2350.0
+T =  2400.0
+T =  2450.0
+T =  2500.0
+T =  2550.0
+T =  2600.0
+T =  2650.0
+T =  2700.0
+T =  2750.0
+T =  2800.0
+T =  2850.0
+T =  2900.0
+T =  2950.0
+T =  3000.0
+T =  3050.0
+T =  3100.0
+T =  3150.0
+T =  3200.0
+T =  3250.0
+T =  3300.0
+T =  3350.0
+T =  3400.0
+T =  3450.0
+T =  3500.0
+T =  3550.0
+T =  3600.0
+T =  3650.0
+T =  3700.0
+T =  3750.0
+T =  3800.0
+T =  3850.0
+T =  3900.0
+T =  3950.0
+T =  4000.0
+T =  4050.0
+T =  4100.0
+T =  4150.0
+T =  4200.0
+T =  4250.0
+T =  4300.0
+T =  4350.0
+T =  4400.0
+T =  4450.0
+T =  4500.0
+T =  4550.0
+T =  4600.0
+T =  4650.0
+T =  4700.0
+T =  4750.0
+T =  4800.0
+T =  4850.0
+T =  4900.0
+T =  4950.0
+T =  5000.0
+T =  5050.0
+T =  5100.0
+T =  5150.0
+T =  5200.0
+T =  5250.0
+T =  5300.0

Cantera/python/examples/equilibrium/multiphase_plasma/runtest.in

@@ -0,0 +1,63 @@
+#!/bin/sh
+#
+#
+temp_success="1"
+/bin/rm  -f output_0.txt  equil_koh.csv  diff_csv.txt diff_out_0.txt
+
+##########################################################################
+PYTHON_CMD=@PYTHON_CMD@
+prog=multiphase_plasma.py
+if test ! -f $prog ; then
+   echo $prog ' does not exist'
+   exit -1
+fi
+#################################################################
+#
+CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
+CANTERA_BIN=${CANTERA_BIN:=../../../bin}
+
+#################################################################
+
+$PYTHON_CMD $prog  > output_0.txt <<+
+1.0
++
+retnStat=$?
+if [ $retnStat != "0" ]
+then
+  temp_success="0"
+  echo "$prog returned with bad status, $retnStat, check output"
+fi
+
+diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt
+retnStat_0=$?
+
+csvdiff -a 1.0E-50 equil_koh_blessed_0.csv equil_koh.csv  > diff_csv.txt
+retnStat_csv_0=$?
+
+retnTotal=1
+if test $retnStat_0 = "0" 
+then
+  retnTotal=0
+fi
+
+retnCSVTotal=1
+if test $retnStat_csv_0 = "1" 
+then
+  retnCSVTotal=0
+fi
+
+if test $retnCSVTotal = "0"
+then
+  echo "Successful test comparison on "`pwd`
+    if test $retnTotal = "1"
+    then
+       echo "  But text files show differences see diff_out_0.txt"
+    fi
+else
+  echo "Unsuccessful test comparison on "`pwd` " test"
+  if test $retnTotal != "0"
+  then
+     echo "      files are different - see diff_test*.txt"
+  fi
+fi
+

Cantera/python/examples/equilibrium/simple.py

@@ -1,23 +0,0 @@
-# homogeneous equilibrium of a gas.
-
-from Cantera import *
-
-# create an object representing the gas phase
-gas = importPhase("h2o2.cti")
-
-# set the initial state
-gas.set(T = 2000.0, P = 0.1*OneAtm, X = "H2:1.0, O2:0.6")
-
-# equilibrate the gas holding T and P fixed
-gas.equilibrate("TP")
-
-# print a summary of the results
-print gas
-
-# Individual properties can also be retrieved...
-x = gas.moleFractions()
-y = gas.massFractions()
-mu = gas.chemPotentials()
-names = gas.speciesNames()
-for n in range(gas.nSpecies()):
-    print "%20s  %10.4g   %10.4g   %10.4g " % (names[n], x[n], y[n], mu[n])

Cantera/python/examples/equilibrium/stoich_flame/.cvsignore

@@ -0,0 +1,7 @@
+Makefile
+runtest
+ct2ctml.log
+diff_out_0.txt
+h2o2.xml
+output_0.txt
+transport_log.xml

Cantera/python/examples/equilibrium/stoich_flame/Makefile.in

@@ -0,0 +1,14 @@
+#!/bin/sh
+
+PYTHON_CMD = @PYTHON_CMD@
+
+run:
+	$(PYTHON_CMD) adiabatic.py
+
+test:
+	./runtest
+clean:
+	rm -f *.log *.csv *.xml
+
+# end of file
+

Cantera/python/examples/equilibrium/stoich_flame/cleanup

@@ -0,0 +1,5 @@
+#!/bin/sh
+#
+/bin/rm -rf equilibrate_log*.html
+/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \
+            equil_koh.csv

Cantera/python/examples/equilibrium/stoich_flame/output_blessed_0.txt

@@ -0,0 +1,35 @@
+ 
+  ohmech:
+ 
+       temperature             400  K
+          pressure          101325  Pa
+           density        0.548862  kg/m^3
+  mean mol. weight         18.0153  amu
+ 
+                          1 kg            1 kmol
+                       -----------      ------------
+          enthalpy    -1.32317e+07       -2.384e+08     J
+   internal energy    -1.34163e+07       -2.417e+08     J
+           entropy         11034.2        1.988e+05     J/K
+    Gibbs function    -1.76454e+07       -3.179e+08     J
+ heat capacity c_p         1902.15        3.427e+04     J/K
+ heat capacity c_v         1440.63        2.595e+04     J/K
+ 
+                           X                 Y          Chem. Pot. / RT    
+                     -------------     ------------     ------------
+                H2          1e-08      1.11898e-09         -34.2749
+                 H    1.33365e-30      7.46166e-32         -17.1375
+                 O     1.9668e-51      1.74672e-51         -61.3073
+                O2    3.35291e-43      5.95545e-43         -122.615
+                OH    2.83228e-30      2.67381e-30         -78.4448
+               H2O              1                1         -95.5822
+               HO2    5.09612e-51      9.33687e-51         -139.752
+              H2O2    8.85039e-39      1.67104e-38          -156.89
+                AR              0                0     
+
+    Comparison between Chem potentials and element potentials:
+
+mu_H2   :  -1.1399e+08 ,     -1.1399e+08
+mu_O2   :  -4.0779e+08 ,     -4.0779e+08
+mu_OH   :  -2.6089e+08 ,     -2.6089e+08
+mu_H2O  :  -3.1789e+08 ,     -3.1789e+08

Cantera/python/examples/equilibrium/stoich_flame/runtest.in

@@ -0,0 +1,49 @@
+#!/bin/sh
+#
+#
+temp_success="1"
+/bin/rm  -f output_0.txt diff_csv.txt diff_out_0.txt
+
+##########################################################################
+PYTHON_CMD=@PYTHON_CMD@
+prog=stoich.py
+if test ! -f $prog ; then
+   echo $prog ' does not exist'
+   exit -1
+fi
+#################################################################
+#
+CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
+CANTERA_BIN=${CANTERA_BIN:=../../../bin}
+
+#################################################################
+
+$PYTHON_CMD $prog  > output_0.txt <<+
+1.0
++
+retnStat=$?
+if [ $retnStat != "0" ]
+then
+  temp_success="0"
+  echo "$prog returned with bad status, $retnStat, check output"
+fi
+
+diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt
+retnStat_0=$?
+
+
+retnTotal=1
+if test $retnStat_0 = "0" 
+then
+  retnTotal=0
+fi
+
+
+if test $retnTotal = "0"
+then
+  echo "Successful test comparison on "`pwd`
+else
+  echo "Unsuccessful test comparison on "`pwd` " test"
+     echo "      files are different - see diff_out_0.txt"
+fi
+

Cantera/python/examples/equilibrium/stoich_flame/stoich.py

@@ -7,7 +7,7 @@
 # Equilibrium of a (nearly) stoichiometric hydrogen/oxygen mixture at
 # fixed temperature.
 
-# Cantera has 2 different equilibrium solvers. The 'ChemEquil' solver
+# Cantera has 3 different equilibrium solvers. The 'ChemEquil' solver
 # uses the element potential method for homogeneous equilibrium in gas
 # mixtures. It is fast, but sometimes doesn't converge. The
 # 'MultiPhaseEquil' solver uses the VCS algorithm (Gibbs
@@ -46,7 +46,7 @@ try:
     gas.equilibrate("TP", solver = 0)       # use the ChemEquil (0) solver   
 except:
     print "ChemEquil solver failed! Try the MultiPhaseEquil solver..."
-    
+
     # Try again. Reset the gas to the initial state
     gas.set(T = temp, P = OneAtm, X = comp)
 
@@ -60,7 +60,7 @@ except:
 
     # Note: another way to do this is:
     # gas.equilibrate("TP", solver = 1, loglevel = 4)
-                    
+
 # print a summary of the results
 print gas
 
@@ -73,8 +73,25 @@ print gas
 mu_H2, mu_OH, mu_H2O, mu_O2, lambda_H, lambda_O = gas.chemPotentials(
     ["H2", "OH", "H2O", "O2", "H", "O"])
 
-print mu_H2, 2.0*lambda_H
-print mu_O2, 2.0*lambda_O
-print mu_OH, lambda_H + lambda_O
-print mu_H2O, 2.0*lambda_H + lambda_O
 
+print
+print "    Comparison between Chem potentials and element potentials:"
+print
+s_mu_H2       = "%11.4e" % mu_H2
+s_lam_mu_H2   = "%11.4e" % (2.0*lambda_H)
+print "mu_H2   : ", s_mu_H2, ",    ", s_lam_mu_H2
+
+
+s_mu_O2       = "%11.4e" % mu_O2
+s_lam_mu_O2   = "%11.4e" % (2.0*lambda_O)
+print "mu_O2   : ", s_mu_O2, ",    ", s_lam_mu_O2
+
+
+s_mu_OH       = "%11.4e" % mu_OH
+s_lam_mu_OH   = "%11.4e" % (lambda_H + lambda_O)
+print "mu_OH   : ", s_mu_OH, ",    ", s_lam_mu_OH
+
+
+s_mu_H2O      = "%11.4e" % mu_H2O
+s_lam_mu_H2O  = "%11.4e" % (2.0 * lambda_H + lambda_O)
+print "mu_H2O  : ", s_mu_H2O, ",    ", s_lam_mu_H2O