Customizable data objects for ExtensibleRate

.github/workflows/main.yml

@@ -32,12 +32,12 @@ jobs:
       HDF5_LIBDIR: /usr/lib/x86_64-linux-gnu/hdf5/serial
       HDF5_INCLUDEDIR: /usr/include/hdf5/serial
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
     - name: Setup Python
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: ${{ matrix.python-version }}
         architecture: x64
@@ -46,6 +46,7 @@ jobs:
         sudo apt update
         sudo apt install libboost-dev gfortran libopenmpi-dev libpython3-dev \
         libblas-dev liblapack-dev libhdf5-dev
+        gcc --version
     - name: Upgrade pip
       run: python3 -m pip install -U pip setuptools wheel
     - name: Install Python dependencies
@@ -77,12 +78,12 @@ jobs:
       HDF5_LIBDIR: /usr/lib/x86_64-linux-gnu/hdf5/serial
       HDF5_INCLUDEDIR: /usr/include/hdf5/serial
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
     - name: Setup Python
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: 3.8
         architecture: x64
@@ -122,7 +123,7 @@ jobs:
     # https://stackoverflow.com/q/38618885
     - name: Configure git
       run: /usr/local/bin/git config --global http.postBuffer 1048576000
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
@@ -176,19 +177,20 @@ jobs:
       HDF5_LIBDIR: /usr/lib/x86_64-linux-gnu/hdf5/serial
       HDF5_INCLUDEDIR: /usr/include/hdf5/serial
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
     - name: Setup python
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: '3.8'
         architecture: x64
     - name: Install Apt dependencies
       run: |
         sudo apt update
         sudo apt install libboost-dev gfortran liblapack-dev libblas-dev libsundials-dev libhdf5-dev
+        gcc --version
     - name: Upgrade pip
       run: python3 -m pip install -U pip setuptools wheel
     - name: Install Python dependencies
@@ -227,19 +229,19 @@ jobs:
         --exclude '.*ext.*' --exclude '(.+/)?_cantera\.cpp$' --exclude '^test.*' \
         --xml coverage.xml --html-details htmlcoverage.html --txt
     - name: Archive C++ coverage results
-      uses: actions/upload-artifact@v2
+      uses: actions/upload-artifact@v3
       with:
         name: cxx-coverage-report
         path: htmlcoverage*
         retention-days: 5
     - name: Archive Python coverage results
-      uses: actions/upload-artifact@v2
+      uses: actions/upload-artifact@v3
       with:
         name: python-coverage-report
         path: build/python-coverage*
         retention-days: 5
     - name: Archive .NET coverage results
-      uses: actions/upload-artifact@v2
+      uses: actions/upload-artifact@v3
       with:
         name: dotnet-coverage-report
         path: interfaces/dotnet/coveragereport*
@@ -256,10 +258,10 @@ jobs:
     runs-on: ubuntu-latest
     timeout-minutes: 10
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
         name: Checkout the repository
       - name: Setup Python
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: '3.10'
       - name: Check keywords
@@ -272,12 +274,12 @@ jobs:
     env:
       DEPLOY: ${{ github.event_name == 'push' && github.repository_owner == 'Cantera' && endsWith(github.ref, 'main') }}
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
         name: Checkout the repository
         with:
           submodules: recursive
       - name: Setup Python
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: '3.8'
           architecture: x64
@@ -308,7 +310,7 @@ jobs:
           cd build
           tar -czf docs.tar.gz docs
       - name: Store archive of docs output
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           path: build/docs.tar.gz
           name: docs
@@ -346,12 +348,12 @@ jobs:
       HDF5_LIBDIR: /usr/lib/x86_64-linux-gnu/hdf5/serial
       HDF5_INCLUDEDIR: /usr/include/hdf5/serial
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
         name: Checkout the repository
         with:
           submodules: recursive
       - name: Setup Python
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
           architecture: x64
@@ -390,7 +392,7 @@ jobs:
           PYTHONWARNINGS: "error,ignore:warn_name_set_on_empty_Forward::pyparsing"
           MPLBACKEND: Agg
       - name: Save the results file for inspection
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           path: results.txt
           retention-days: 2
@@ -413,7 +415,7 @@ jobs:
         sundials-ver: [ 3, 4, 5.8, 6.4.1 ]
       fail-fast: false
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
         name: Checkout the repository
         with:
           submodules: recursive
@@ -474,7 +476,7 @@ jobs:
         python-version: ["3.8", "3.10", "3.11"]
       fail-fast: false
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
@@ -483,10 +485,9 @@ jobs:
       with:
         auto-update-conda: true
         python-version: ${{ matrix.python-version }}
-        mamba-version: "*"
+        miniforge-variant: Mambaforge
+        miniforge-version: latest
         activate-environment: test
-        channels: conda-forge,defaults
-        channel-priority: true
     - name: Install conda dependencies
       # See https://github.com/conda-forge/boost-cpp-feedstock/issues/41 for why we
       # use boost-cpp rather than boost from conda-forge
@@ -543,12 +544,12 @@ jobs:
         python-version: ["3.8", "3.10", "3.11"]
       fail-fast: false
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
         name: Checkout the repository
         with:
           submodules: recursive
       - name: Set Up Python
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
           architecture: x64
@@ -557,7 +558,7 @@ jobs:
           python -m pip install -U pip setuptools wheel
           python -m pip install '"scons<4.4.0"' pypiwin32 numpy ruamel.yaml cython pandas pytest pytest-github-actions-annotate-failures
       - name: Restore Boost cache
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         id: cache-boost
         with:
           path: ${{env.BOOST_ROOT}}
@@ -605,12 +606,12 @@ jobs:
       run: |
         sudo apt-get install intel-oneapi-compiler-fortran intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \
         intel-oneapi-mpi intel-oneapi-mpi-devel intel-oneapi-mkl ninja-build libboost-dev libhdf5-dev
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
     - name: Setup Python
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: 3.8
         architecture: x64
@@ -653,12 +654,12 @@ jobs:
       run: |
         sudo apt-get install intel-oneapi-compiler-fortran intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \
         intel-oneapi-mpi intel-oneapi-mpi-devel intel-oneapi-mkl ninja-build libboost-dev
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
     - name: Setup Python
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: 3.8
         architecture: x64
@@ -686,12 +687,12 @@ jobs:
       BOOST_ROOT: ${{github.workspace}}/3rdparty/boost
       BOOST_URL: https://boostorg.jfrog.io/artifactory/main/release/1.78.0/source/boost_1_78_0.7z
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
       with:
         submodules: recursive
     - name: Set Up Python
-      uses: actions/setup-python@v2
+      uses: actions/setup-python@v4
       with:
         python-version: 3.8
         architecture: x64
@@ -700,7 +701,7 @@ jobs:
         python -m pip install -U pip 'setuptools>=47.0.0,<48' wheel
         python -m pip install scons pypiwin32 numpy ruamel.yaml cython h5py pandas pytest pytest-github-actions-annotate-failures
     - name: Restore Boost cache
-      uses: actions/cache@v2
+      uses: actions/cache@v3
       id: cache-boost
       with:
         path: ${{env.BOOST_ROOT}}
@@ -737,17 +738,16 @@ jobs:
     needs: [ubuntu-multiple-pythons, macos-multiple-pythons, windows-2022]
     timeout-minutes: 60
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v3
       name: Checkout the repository
     - name: Set up conda
       uses: conda-incubator/setup-miniconda@v2
       with:
         auto-update-conda: true
         python-version: "3.10"
-        mamba-version: "*"
+        miniforge-variant: Mambaforge
+        miniforge-version: latest
         activate-environment: test
-        channels: conda-forge,defaults
-        channel-priority: true
     - name: Install Python dependencies
       run: python3 -m pip install ruamel.yaml
     - name: Install library dependencies with Conda (Windows)

doc/sphinx/cython/kinetics.rst

@@ -154,6 +154,11 @@ StickingBlowersMaselRate
 Auxiliary Reaction Data
 -----------------------
 
+ExtensibleRateData
+^^^^^^^^^^^^^^^^^^
+.. autoclass:: ExtensibleRateData
+   :no-undoc-members:
+
 ThirdBody
 ^^^^^^^^^
 .. autoclass:: ThirdBody

include/cantera/base/Delegator.h

@@ -102,6 +102,16 @@ namespace Cantera
 class Delegator
 {
 public:
+    //! Get the name of the user-defined class in the extension language
+    std::string delegatorName() const {
+        return m_delegatorName;
+    }
+
+    //! Set the name of the user-defined class in the extension language
+    void setDelegatorName(const std::string& delegatorName) {
+        m_delegatorName = delegatorName;
+    }
+
     //! Set delegates for member functions with the signature `void()`.
     void setDelegate(const std::string& name, const std::function<void()>& func,
                      const std::string& when)
@@ -215,7 +225,7 @@ class Delegator
             throw NotImplementedError("Delegator::setDelegate",
                 "for function named '{}' with signature 'double(void*)'.", name);
         }
-        *m_funcs_d_vp[name] = makeDelegate(func, when, m_base_d_vp[name]);
+        *m_funcs_d_vp[name] = makeDelegate(name, func, when, m_base_d_vp[name]);
     }
 
     //! Set delegates for member functions with the signature `string(size_t)`
@@ -228,7 +238,7 @@ class Delegator
                 "for function named '{}' with signature "
                 "'string(size_t)'.", name);
         }
-        *m_funcs_s_sz[name] = makeDelegate(func, when, m_base_s_sz[name]);
+        *m_funcs_s_sz[name] = makeDelegate(name, func, when, m_base_s_sz[name]);
     }
 
     //! Set delegates for member functions with the signature `size_t(string)`
@@ -238,10 +248,10 @@ class Delegator
     {
         if (!m_funcs_sz_csr.count(name)) {
             throw NotImplementedError("Delegator::setDelegate",
-                "for function named '{}' with signature "
+                "for function '{}' with signature "
                 "'size_t(const string&)'.", name);
         }
-        *m_funcs_sz_csr[name] = makeDelegate(func, when, m_base_sz_csr[name]);
+        *m_funcs_sz_csr[name] = makeDelegate(name, func, when, m_base_sz_csr[name]);
     }
 
     void holdExternalHandle(const shared_ptr<ExternalHandle>& handle) {
@@ -382,6 +392,7 @@ class Delegator
     //! Create a delegate for a function with a return value
     template <typename ReturnType, class ... Args>
     std::function<ReturnType(Args ...)> makeDelegate(
+        const std::string& name,
         const std::function<int(ReturnType&, Args ...)>& func,
         const std::string& when,
         const std::function<ReturnType(Args ...)>& base)
@@ -413,20 +424,21 @@ class Delegator
                 }
             };
         } else if (when == "replace") {
-            return [base, func](Args ... args) {
+            return [base, name, func, this](Args ... args) {
                 ReturnType ret;
                 int has_ret = func(ret, args ...);
                 if (!has_ret) {
                     throw CanteraError("Lambda generated by Delegator::makeDelegate",
-                        "Delegate for function of type '{}'\ndid not return a value",
-                        demangle(typeid(base)));
+                        "Method '{}' of class '{}' did not return a value of type '{}'.",
+                        name, delegatorName(), demangle(typeid(ret)));
                 }
                 return ret;
             };
         } else {
             throw CanteraError("Delegator::makeDelegate",
+                "For function named '{}':\n"
                 "'when' must be one of 'before', 'after', or 'replace';"
-                " not '{}", when);
+                " not '{}'", name, when);
         }
     }
 
@@ -486,6 +498,9 @@ class Delegator
 
     //! Cleanup functions to be called from the destructor
     std::list<shared_ptr<ExternalHandle>> m_handles;
+
+    //! Name of the class in the extension language
+    std::string m_delegatorName;
 };
 
 }