SpECTRE  v2023.05.16
Writing Python Bindings

CMake and Directory Layout

To allow users to analyze output from simulations and take advantage of SpECTRE's data structures and functions in python, bindings must sometimes be written. SpECTRE uses pybind11 to aid with generating the bindings. The C++ code for the bindings should generally go in a Python subdirectory. For example, the bindings for the DataStructures library would go in src/DataStructures/Python/. SpECTRE provides the spectre_python_add_module CMake function to make adding a new python module, be it with or without bindings, easy. The python bindings are built only if -D BUILD_PYTHON_BINDINGS=ON is passed when invoking cmake (enabled by default). You can specify the Python version, interpreter and libraries used for compiling and testing the bindings by setting the -D Python_EXECUTABLE to an absolute path such as /usr/bin/python3.

The function spectre_python_add_module takes as its first argument the module, in our case DataStructures. Optionally, a list of SOURCES can be passed to the CMake function. If you specify SOURCES, you must also specify a LIBRARY_NAME. A good LIBRARY_NAME is the name of the C++ library for which bindings are being built prefixed with Py, e.g. PyDataStructures. If the Python module will only consist of Python files, then the SOURCES option should not be specified. Python files that should be part of the module can be passed with the keyword PYTHON_FILES. Finally, the MODULE_PATH named argument can be passed with a string that is the path to where the module should be. For example, MODULE_PATH "submodule0/submodule1/" would mean the module is accessed from python using import spectre.submodule0.submodule1.MODULE_NAME.

Here is a complete example of how to call the spectre_python_add_module function:

LIBRARY_NAME "PyExtraDataStructures"
MODULE_PATH "DataStructures/"
SOURCES Bindings.cpp MyCoolDataStructure.cpp
PYTHON_FILES CoolPythonDataStructure.py

The library that is added has the name PyExtraDataStructures. Make sure to call spectre_python_link_libraries for every Python module that compiles SOURCES. For example,


You may also call spectre_python_add_dependencies for Python modules that have SOURCES, e.g.


Note that these functions will skip adding or configure any C++ libraries if the BUILD_PYTHON_BINDINGS flag is OFF.

Writing Bindings

Once a python module has been added you can write the actual bindings. You should structure your bindings directory to reflect the structure of the library you're writing bindings for. For example, say we want bindings for DataVector and Matrix then we should have one source file for each class's bindings inside src/DataStructures/Python. The functions that generate the bindings should be in the py_bindings namespace and have a reasonable name such as bind_datavector. There should be a file named Bindings.cpp which calls all the bind_* functions. The Bindings.cpp file is quite simple and should include <pybind11/pybind11.h>, forward declare the bind_* functions, and then have a PYBIND11_MODULE function. For example,

#include <pybind11/pybind11.h>
namespace py = pybind11;
namespace py_bindings {
void bind_datavector(py::module& m);
} // namespace py_bindings
PYBIND11_MODULE(_Pybindings, m) {

Note that the library name is passed to PYBIND11_MODULE and is prefixed with an underscore. The underscore is important and the library name must be the same that is passed as LIBRARY_NAME to spectre_python_add_module (see above).

The DataVector bindings serve as an example with code comments on how to write bindings for a class. There is also extensive documentation available directly from pybind11.

Exceptions should be allowed to propagate through the bindings so that error handling via exceptions is possible from python rather than having the python interpreter being killed with a call to abort.

Testing Python Bindings and Code

All the python bindings must be tested. SpECTRE uses the unittest framework provided as part of python. To register a test file with CMake use the SpECTRE-provided function spectre_add_python_test passing as the first argument the test name (e.g. "Unit.DataStructures.Python.DataVector"), the file as the second argument (e.g. Test_DataVector.py), and a semicolon separated list of labels as the last (e.g. "unit;datastructures;python"). All the test cases should be in a single class so that the python unit testing framework will run all test functions on a single invocation to avoid startup cost.

Below is an example of registering a python test file for bindings:


Python code that does not use bindings must also be tested. You can register the test file using the spectre_add_python_test CMake function with the same signature as shown above.

Using The Bindings

See Using SpECTRE's Python


  • All python libraries are dynamic/shared libraries.
  • Exceptions should be allowed to propagate through the bindings so that error handling via exceptions is possible from python rather than having the python interpreter being killed with a call to abort.
  • All function arguments in Python bindings should be named using py::arg. See the Python bindings in IO/H5/ for examples. Using the named arguments in Python code is optional, but preferred when it makes code more readable. In particular, use the argument names in the tests for the Python bindings so they are being tested as well.