Merge branch 'main' into C++Example-CustomODEs

Cantera · Sep 6, 2020 · 13745ae · 13745ae
2 parents 46b39b8 + 986f44b
commit 13745ae
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Showing 6 changed files with 86 additions and 9 deletions.
diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml
@@ -164,7 +164,7 @@ jobs:
         run: |
           sudo apt-get install libboost-dev gfortran scons python3-numpy \
           python3-pip python3-setuptools python3-h5py python3-pandas \
-          python3-ruamel.yaml cython libsundials-dev liblapack-dev \
+          python3-ruamel.yaml python-numpy cython3 libsundials-dev liblapack-dev \
           libblas-dev
       - name: Build Cantera
         run: scons build python_cmd=/usr/bin/python3 blas_lapack_libs=lapack,blas -j2

diff --git a/SConstruct b/SConstruct
@@ -1347,11 +1347,6 @@ if env['python_package'] != 'none':
                         ruamel_yaml_version, ruamel_min_version))
                 sys.exit(1)
 
-        if len(info) > expected_output_lines:
-            print("WARNING: Unexpected output while checking Python "
-                  "dependency versions:")
-            print('| ' + '\n| '.join(info[expected_output_lines:]))
-
     if warn_no_python:
         if env['python_package'] == 'default':
             print('WARNING: Not building the Python package because the Python '
@@ -1370,7 +1365,17 @@ if env['python_package'] != 'none':
         elif env["python_package"] == "default":
             print(msg.format("WARNING", python_version, python_min_version))
             env["python_package"] = "none"
+    elif env['python_package'] == 'minimal':
+        # If the minimal package was specified, no further checking
+        # needs to be done
+        print('INFO: Building the minimal Python package for Python {}'.format(python_version))
     else:
+
+        if len(info) > expected_output_lines:
+            print("WARNING: Unexpected output while checking Python "
+                  "dependency versions:")
+            print('| ' + '\n| '.join(info[expected_output_lines:]))
+
         warn_no_full_package = False
         if python_version >= LooseVersion("3.8"):
             # Reset the minimum Cython version if the Python version is 3.8 or higher

diff --git a/samples/cxx/SConscript b/samples/cxx/SConscript
@@ -6,6 +6,7 @@ Import('env', 'build', 'install', 'buildSample')
 samples = [
     ('combustor', 'combustor', ['cpp'], False),
     ('custom', 'custom', ['cpp'], False),
+    ('demo', 'demo', ['cpp'], False),
     ('flamespeed', 'flamespeed', ['cpp'], False),
     ('kinetics1', 'kinetics1', ['cpp'], False),
     ('gas_transport', 'gas_transport', ['cpp'], False),

diff --git a/samples/cxx/demo.cpp → samples/cxx/demo/demo.cpp b/samples/cxx/demo.cpp → samples/cxx/demo/demo.cpp
@@ -90,7 +90,7 @@ void demoprog()
 
     // create a transport manager for the gas that computes
     // mixture-averaged properties
-    std::unique_ptr<Transport> tr(newTransportMgr("Mix", &gas, 0));
+    std::unique_ptr<Transport> tr(newTransportMgr("Mix", sol->thermo().get()));
 
     // print the viscosity, thermal conductivity, and diffusion
     // coefficients
@@ -101,9 +101,9 @@ void demoprog()
     vector_fp diff(nsp);
     tr->getMixDiffCoeffs(&diff[0]);
     int k;
-    writelog("\n\n{:20s}  {:26s}\n", "Species", "Diffusion Coefficient");
+    writelog("\n\n{:20s}  {:21s}\n", "Species", "Diffusion Coefficient");
     for (k = 0; k < nsp; k++) {
-        writelog("{:20s}  {:14.5g} m2/s \n", gas->speciesName(k), diff[k]);
+        writelog("{:20s}  {:14.5g} m2/s\n", gas->speciesName(k), diff[k]);
     }
 }
 

diff --git a/test_problems/SConscript b/test_problems/SConscript
@@ -234,6 +234,9 @@ Test('cxx-combustor', 'cxx_samples', '#build/samples/cxx/combustor/combustor', N
 Test('cxx-custom', 'cxx_samples', '#build/samples/cxx/custom/custom', None,
      comparisons=[('custom_cxx_blessed.csv', 'custom_cxx.csv')],
      threshold=1e-10, tolerance=2e-4)
+Test('cxx-demo', 'cxx_samples', '#build/samples/cxx/demo/demo',
+     'cxx_demo_blessed.txt',
+     threshold=1e-10, tolerance=2e-4)
 Test('cxx-flamespeed', 'cxx_samples', '#build/samples/cxx/flamespeed/flamespeed',
      'cxx_flamespeed_blessed.txt',
      comparisons=[('flamespeed_blessed.csv', 'flamespeed.csv')],

diff --git a/test_problems/cxx_samples/cxx_demo_blessed.txt b/test_problems/cxx_samples/cxx_demo_blessed.txt
@@ -0,0 +1,68 @@
+
+**** C++ Test Program ****
+
+
+Initial state:
+
+Temperature:              1200 K
+Pressure:           1.0132e+05 Pa
+Density:               0.28921 kg/m3
+Molar Enthalpy:     2.3514e+07 J/kmol
+Molar Entropy:      2.0594e+05 J/kmol-K
+Molar cp:                27056 J/kmol-K
+
+
+Equilibrium state:
+
+Temperature:            2800.9 K
+Pressure:           1.0133e+05 Pa
+Density:               0.13658 kg/m3
+Molar Enthalpy:      2.592e+07 J/kmol
+Molar Entropy:      2.4314e+05 J/kmol-K
+Molar cp:                32363 J/kmol-K
+
+
+2 O + M <=> O2 + M                  0.0056821      0.0056821     7.8063e-18  kmol/m3/s
+H + O + M <=> OH + M                0.0056583      0.0056583      9.541e-18  kmol/m3/s
+H2 + O <=> H + OH                      134.45         134.45     5.6843e-13  kmol/m3/s
+HO2 + O <=> O2 + OH                   0.22106        0.22106     1.9151e-15  kmol/m3/s
+H2O2 + O <=> HO2 + OH                0.014203       0.014203    -9.0206e-17  kmol/m3/s
+H + O2 + M <=> HO2 + M               0.027607       0.027607    -3.1225e-17  kmol/m3/s
+H + 2 O2 <=> HO2 + O2                0.014337       0.014337    -8.6736e-17  kmol/m3/s
+H + H2O + O2 <=> H2O + HO2            0.64778        0.64778     2.6645e-15  kmol/m3/s
+AR + H + O2 <=> AR + HO2             0.069116       0.069116     2.7756e-16  kmol/m3/s
+H + O2 <=> O + OH                      142.55         142.55     3.1264e-13  kmol/m3/s
+2 H + M <=> H2 + M                  0.0015624      0.0015624     2.6021e-18  kmol/m3/s
+2 H + H2 <=> 2 H2                  8.8217e-05     8.8217e-05     3.2526e-19  kmol/m3/s
+2 H + H2O <=> H2 + H2O              0.0054975      0.0054975     1.8215e-17  kmol/m3/s
+H + OH + M <=> H2O + M                0.13038        0.13038    -4.4409e-16  kmol/m3/s
+H + HO2 <=> H2O + O                  0.019776       0.019776    -6.9389e-17  kmol/m3/s
+H + HO2 <=> H2 + O2                    0.2078         0.2078    -1.1935e-15  kmol/m3/s
+H + HO2 <=> 2 OH                      0.42115        0.42115     2.1649e-15  kmol/m3/s
+H + H2O2 <=> H2 + HO2               0.0073139      0.0073139    -4.0766e-17  kmol/m3/s
+H + H2O2 <=> H2O + OH               0.0010271      0.0010271    -5.6379e-18  kmol/m3/s
+H2 + OH <=> H + H2O                    229.06         229.06    -1.3927e-12  kmol/m3/s
+2 OH (+M) <=> H2O2 (+M)               0.54038        0.54038    -1.3323e-15  kmol/m3/s
+2 OH <=> H2O + O                       375.33         375.33    -3.8085e-12  kmol/m3/s
+HO2 + OH <=> H2O + O2                 0.40738        0.40738    -7.7716e-16  kmol/m3/s
+H2O2 + OH <=> H2O + HO2               0.00166        0.00166    -1.0192e-17  kmol/m3/s
+H2O2 + OH <=> H2O + HO2                7.7286         7.7286    -4.7073e-14  kmol/m3/s
+2 HO2 <=> H2O2 + O2                2.9976e-06     2.9976e-06     1.5247e-20  kmol/m3/s
+2 HO2 <=> H2O2 + O2                0.00083671     0.00083671       4.12e-18  kmol/m3/s
+HO2 + OH <=> H2O + O2                  5.7067         5.7067    -1.1546e-14  kmol/m3/s
+
+
+Viscosity:                0.00010415 Pa-s
+Thermal conductivity:        0.16396 W/m/K
+
+
+Species               Diffusion Coefficient
+H2                         0.0036495 m2/s
+H                          0.0061986 m2/s
+O                          0.0015513 m2/s
+O2                        0.00099488 m2/s
+OH                          0.001528 m2/s
+H2O                        0.0014315 m2/s
+HO2                       0.00097725 m2/s
+H2O2                      0.00097012 m2/s
+AR                        0.00075972 m2/s