Expose PythonFunction interfaces to Python

src/coreComponents/functions/CMakeLists.txt

@@ -33,6 +33,14 @@ if( ENABLE_MATHPRESSO )
    list( APPEND dependencyList mathpresso )
 endif()
 
+if( ENABLE_PYGEOSX )
+  list( APPEND functions_headers
+        python/PyPythonFunctionType.hpp )
+  list( APPEND functions_sources
+        python/PyPythonFunction.cpp )
+  list( APPEND dependencyList Python3::Python pylvarray )
+endif()
+
 geos_decorate_link_dependencies( LIST decoratedDependencies
                                  DEPENDENCIES ${dependencyList} )
 

src/coreComponents/functions/PythonFunction.hpp

@@ -24,6 +24,10 @@
 #include "common/DataTypes.hpp"
 #include "dataRepository/Group.hpp"
 
+#if defined(GEOS_USE_PYGEOSX)
+  #include "python/PyPythonFunctionType.hpp"
+#endif
+
 namespace std
 {
   template <>
@@ -416,6 +420,17 @@ class PythonFunction : public dataRepository::Group
    * @return a reference to an array of table axes hypercube index multiplicators
    */
   arrayView1d< __uint128_t const > getAxisHypercubeMults() const { return m_axisHypercubeMults.toViewConst(); }
+
+#if defined(GEOS_USE_PYGEOSX)
+  /**
+   * @brief Return PySolver type.
+   * @return Return PySolver type.
+   */
+  virtual PyTypeObject * getPythonType() const override
+  {
+    return python::getPyPythonFunctionType();
+  }
+#endif
 private:
   /// Array [numDims] of axis minimum values
   array1d<real64> m_axisMinimums;

src/coreComponents/functions/python/PyPythonFunction.cpp

@@ -0,0 +1,206 @@
+/*
+ * ------------------------------------------------------------------------------------------------------------
+ * SPDX-License-Identifier: LGPL-2.1-only
+ *
+ * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC
+ * Copyright (c) 2018-2024 Total, S.A
+ * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University
+ * Copyright (c) 2023-2024 Chevron
+ * Copyright (c) 2019-     GEOS/GEOSX Contributors
+ * All rights reserved
+ *
+ * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details.
+ * ------------------------------------------------------------------------------------------------------------
+ */
+
+// Python.h must be included first.
+#define PY_SSIZE_T_CLEAN
+#include <Python.h>
+
+// Source includes
+#include "LvArray/src/python/pythonHelpers.hpp"
+#include "functions/PythonFunction.hpp"
+#include "PyPythonFunctionType.hpp"
+#include "dataRepository/python/PyGroupType.hpp"
+
+
+#define VERIFY_NON_NULL_SELF( self ) \
+  PYTHON_ERROR_IF( self == nullptr, PyExc_RuntimeError, "Passed a nullptr as self.", nullptr )
+
+#define VERIFY_INITIALIZED( self ) \
+  PYTHON_ERROR_IF( self->group == nullptr, PyExc_RuntimeError, "The PyPythonFunction is not initialized.", nullptr )
+
+namespace geos
+{
+namespace python
+{
+
+struct PyPythonFunction
+{
+  PyObject_HEAD
+
+  static constexpr char const * docString =
+    "A Python interface to geos::PythonFunction.";
+
+  geos::PythonFunction<> * group;
+};
+
+
+/**
+ * @brief Allocate a new PyPythonFunction object
+ */
+static PyObject * PyPythonFunction_new( PyTypeObject *type, PyObject *args, PyObject *kwds )
+{
+  GEOS_UNUSED_VAR( args, kwds );
+  PyPythonFunction *self;
+
+  // Allocate memory for the Python object
+  self = (PyPythonFunction *)type->tp_alloc( type, 0 );
+  if( self != nullptr )
+  {
+    self->group = nullptr;  // Initialize the pyFunc to nullptr (not yet assigned)
+  }
+
+  return (PyObject *)self;
+}
+/**
+ * @brief String representation of PyPythonFunction object
+ */
+static PyObject * PyPythonFunction_repr( PyObject * const obj ) noexcept
+{
+  PyPythonFunction const * const pyPythonFunc = reinterpret_cast<PyPythonFunction *>( obj );
+  if( pyPythonFunc == nullptr )
+  {
+    return nullptr;
+  }
+
+  VERIFY_INITIALIZED( pyPythonFunc );
+
+  std::string const path = pyPythonFunc->group->getPath();  // Assuming PythonFunction has getPath()
+  std::string const type = LvArray::system::demangle( typeid( *(pyPythonFunc->group) ).name() );
+  std::string const repr = path + " ( " + type + " )";
+
+  return PyUnicode_FromString( repr.c_str() );
+}
+/**
+ * @brief Expose the setAxes function to Python
+ */
+static PyObject* PyPythonFunction_setAxes(PyPythonFunction* self, PyObject* args)
+{
+  VERIFY_NON_NULL_SELF( self );
+  VERIFY_INITIALIZED( self );
+
+  PythonFunction<>* func = self->group;
+
+  if (func == nullptr)
+  {
+    PyErr_SetString(PyExc_RuntimeError, "Not a valid PythonFunction instance.");
+    return nullptr;
+  }
+
+  // Parse arguments
+  integer numDims, numOps;
+  PyObject *axisMinList, *axisMaxList, *axisPointsList;
+
+  if (!PyArg_ParseTuple(args, "iiOOO", &numDims, &numOps, &axisMinList, &axisMaxList, &axisPointsList))
+  {
+    return nullptr;
+  }
+
+  // Check list lengths
+  if (PyList_Size(axisMinList) != numDims || PyList_Size(axisMaxList) != numDims || PyList_Size(axisPointsList) != numDims)
+  {
+    PyErr_SetString(PyExc_ValueError, "List lengths do not match numDims.");
+    return nullptr;
+  }
+
+  // Convert Python lists to internal array representations
+  real64_array axisMinimums(numDims);
+  real64_array axisMaximums(numDims);
+  integer_array axisPoints(numDims);
+
+  for (integer i = 0; i < numDims; ++i)
+  {
+    axisMinimums[i] = PyFloat_AsDouble(PyList_GetItem(axisMinList, i));
+    axisMaximums[i] = PyFloat_AsDouble(PyList_GetItem(axisMaxList, i));
+    axisPoints[i] = PyLong_AsLong(PyList_GetItem(axisPointsList, i));
+  }
+
+  // Call the C++ function to set axes
+  func->setAxes(numDims, numOps, axisMinimums, axisMaximums, axisPoints);
+
+  Py_RETURN_NONE;
+}
+
+/**
+ * @brief Expose the setEvaluateFunction function to Python
+ */
+static PyObject* PyPythonFunction_setEvaluateFunction(PyPythonFunction* self, PyObject* args)
+{
+  VERIFY_NON_NULL_SELF( self );
+  VERIFY_INITIALIZED( self );
+
+  PythonFunction<>* func = self->group;
+
+  if (func == nullptr)
+  {
+    PyErr_SetString(PyExc_RuntimeError, "Not a valid PythonFunction instance.");
+    return nullptr;
+  }
+
+  PyObject* pyFuncObj;
+
+  if (!PyArg_ParseTuple(args, "O", &pyFuncObj))
+  {
+    return nullptr;
+  }
+
+  // Ensure pyFuncObj is callable
+  if (!PyCallable_Check(pyFuncObj))
+  {
+    PyErr_SetString(PyExc_TypeError, "Argument must be callable.");
+    return nullptr;
+  }
+
+  // Call the C++ function to set the evaluate function
+  func->setEvaluateFunction(pyFuncObj);
+
+  Py_RETURN_NONE;
+}
+
+static PyMethodDef PyPythonFunction_methods[] = {
+  { "setAxes", (PyCFunction) PyPythonFunction_setAxes, METH_VARARGS, "Set axes for the Python function." },
+  { "setEvaluateFunction", (PyCFunction) PyPythonFunction_setEvaluateFunction, METH_VARARGS, "Set Python evaluate function and optionally a derivative function." },
+  { nullptr, nullptr, 0, nullptr }  // Sentinel
+};
+
+/**
+ * Initialize the module object for Python with the exported functions
+ */
+
+BEGIN_ALLOW_DESIGNATED_INITIALIZERS
+
+static PyTypeObject PyPythonFunctionType = {
+  PyVarObject_HEAD_INIT(nullptr, 0)
+  .tp_name = "pygeosx.PythonFunction",
+  .tp_basicsize = sizeof(PyPythonFunction),
+  .tp_repr = PyPythonFunction_repr,
+  .tp_flags = Py_TPFLAGS_DEFAULT | Py_TPFLAGS_BASETYPE,
+  .tp_doc = PyPythonFunction::docString,
+  .tp_methods = PyPythonFunction_methods,
+  .tp_base = getPyGroupType(),  
+  .tp_new = PyPythonFunction_new,
+};
+
+END_ALLOW_DESIGNATED_INITIALIZERS
+
+/**
+ * Return the PyTypeObject for PyPythonFunction
+ */
+PyTypeObject * getPyPythonFunctionType()
+{
+  return &PyPythonFunctionType;
+}
+
+} // namespace python
+} // namespace geos

src/coreComponents/functions/python/PyPythonFunctionType.hpp

@@ -0,0 +1,31 @@
+/*
+ * ------------------------------------------------------------------------------------------------------------
+ * SPDX-License-Identifier: LGPL-2.1-only
+ *
+ * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC
+ * Copyright (c) 2018-2024 Total, S.A
+ * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University
+ * Copyright (c) 2023-2024 Chevron
+ * Copyright (c) 2019-     GEOS/GEOSX Contributors
+ * All rights reserved
+ *
+ * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details.
+ * ------------------------------------------------------------------------------------------------------------
+ */
+
+#ifndef GEOS_PYTHON_PYPYTHONFUNCTIONTYPE_HPP_
+#define GEOS_PYTHON_PYPYTHONFUNCTIONTYPE_HPP_
+
+#include "LvArray/src/python/pythonForwardDeclarations.hpp"
+
+namespace geos
+{
+namespace python
+{
+
+PyTypeObject * getPyPythonFunctionType();
+
+}
+}
+
+#endif

src/pygeosx/pygeosx.cpp

@@ -25,6 +25,7 @@
 #include "fileIO/python/PyHistoryCollectionType.hpp"
 #include "fileIO/python/PyHistoryOutputType.hpp"
 #include "fileIO/python/PyVTKOutputType.hpp"
+#include "functions/python/PyPythonFunctionType.hpp"
 #include "mainInterface/initialization.hpp"
 #include "LvArray/src/python/PyArray.hpp"
 
@@ -430,6 +431,11 @@ PyInit_pygeosx()
     return nullptr;
   }
 
+  if( !LvArray::python::addTypeToModule( module, geos::python::getPyPythonFunctionType(), "PythonFunction" ) )
+  {
+    return nullptr;
+  }
+
   // Add the LvArray submodule.
   if( !LvArray::python::addPyLvArrayModule( module ) )
   {