Add python bindings for QED library 🐍 (#20)

* improve table_generator

* Update multi_physics/QED/QED_table_generator/table_generator.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/QED_table_generator/table_generator.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/QED_table_generator/table_generator.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/QED_table_generator/table_generator.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/QED_table_generator/table_generator.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* move MAX_CMD_SIZE

* add default values for optional parameters

* check for duplicated arguments

* add wrappers to stod and stoi to check if conversion succeeds

* initial work to add python bindings to the library

* progress with python bindings

* added CMakeLists.txt for python bindings

* Mark pure getters as const

* further progress towards python bindings

* completed python bindings for chi functions

* added python bindings for schwinger pair production

* added optical depths to python bindings

* added lookup table parameters to python bindings

* now table params have __repr__ method

* added BW lookup tables to python bindings

* added interp methods to python bindings

* added BW optical depth evolution to python bindings

* added optical depth evolution for QS in python bindings

* added demo script for python bindings

* removed binary file accidentally ended up in git

* removed binary file accidentally ended up in git

* install pybind11 in CI

* fixed bug

* added Breit-Wheeler pair production

* removed trailing spaces

* added QS photon emission to python bindings

* updated demo script

* updated structure

* fixed compilation with units != SI

* added plenty of comments

* updated CI

* fix CI

* Update multi_physics/QED/python_bindings/CMakeLists.txt

Co-authored-by: Axel Huebl <[email protected]>

* Update multi_physics/QED/python_bindings/CMakeLists.txt

Co-authored-by: Axel Huebl <[email protected]>

* Update multi_physics/QED/python_bindings/CMakeLists.txt

Co-authored-by: Axel Huebl <[email protected]>

* implement Axel's suggetion (can't do that on github)

* use 2.6 instead of 2.6.0 as version

* reduce version from 2.6 to 2.4!

* use version 2.6 and try pybind11 installation with pip

* using pybind11[global]

* fixed installation directory

* Update multi_physics/QED/python_bindings/pxr_qed.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/python_bindings/pxr_qed.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/python_bindings/pxr_qed.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/python_bindings/pxr_qed.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* fix bug concerning qs_photon_emission_lookup_table_params constructor in python bindings

* add missing parameter

* Update multi_physics/QED/python_bindings/pxr_qed.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/python_bindings/pxr_qed.cpp

Co-authored-by: Neïl Zaim <[email protected]>

* Update multi_physics/QED/python_bindings/pxr_qed.cpp

Co-authored-by: Neïl Zaim <[email protected]>

Co-authored-by: Neïl Zaim <[email protected]>
Co-authored-by: Axel Huebl <[email protected]>

.github/workflows/codeql-analysis.yml

@@ -41,7 +41,7 @@ jobs:
     # ✏️ If the Autobuild fails above, remove it and uncomment the following three lines
     #    and modify them (or add more) to build your code if your project
     #    uses a compiled language
-    
+
     - name: Build
       run: |
         cmake -S multi_physics/QED                \

.github/workflows/dependencies/dependencies.sh

@@ -3,7 +3,7 @@
 # Copyright 2020 The PICSAR Community
 #
 # License: BSD-3-Clause-LBNL
-# Authors: Axel Huebl
+# Authors: Axel Huebl, Luca Fedeli
 
 set -eu -o pipefail
 
@@ -15,4 +15,7 @@ sudo apt-get install -y --no-install-recommends \
     libboost-dev      \
     libboost-math-dev \
     libboost-test-dev \
-    g++ gfortran
+    g++ gfortran      \
+    python3-dev
+
+pip install "pybind11[global]"

.github/workflows/dependencies/dependencies_mac.sh

@@ -1,13 +1,14 @@
 #!/usr/bin/env bash
 #
-# Copyright 2020 The AMReX Community
+# Copyright 2020 The PICSAR Community
 #
 # License: BSD-3-Clause-LBNL
-# Authors: Axel Huebl
+# Authors: Axel Huebl, Luca Fedeli
 
 set -eu -o pipefail
 
 brew update
 brew install boost
 brew install libomp
+brew install pybind11
 #brew install open-mpi

multi_physics/QED/CMakeLists.txt

@@ -20,6 +20,7 @@ option(PXRMP_QED_OMP              "Enable OpenMP support" ON)
 option(PXRMP_QED_TABLEGEN         "Enable table generation (needs Boost)" ON)
 option(PXRMP_QED_TEST             "Build PICSAR QED tests " ${IS_TOPLEVEL})
 option(PXRMP_QED_TOOLS            "Build PICSAR QED tools " ${IS_TOPLEVEL})
+option(PXRMP_QED_PYTHON_BINDINGS  "Build PICSAR QED python bindings " ${IS_TOPLEVEL})
 option(PXRMP_BOOST_TEST_DYN_LINK  "Link against the Boost Unit Test Framework shared library" ON)
 option(PXRMP_DPCPP_FIX            "Use cl::sycl::floor cl::sycl::floorf on device" OFF)
 
@@ -50,6 +51,10 @@ if(PXRMP_QED_TABLEGEN)
     endif()
 endif()
 
+if(PXRMP_QED_PYTHON_BINDINGS)
+  add_subdirectory(python_bindings)
+endif()
+
 if(PXRMP_DPCPP_FIX)
     target_compile_definitions(PXRMP_QED INTERFACE PXRMP_DPCPP_FIX=1)
 endif()

multi_physics/QED/python_bindings/CMakeLists.txt

@@ -0,0 +1,71 @@
+set(name pxr_qed)
+
+set(_PY_DEV_MODULE Development.Module)
+if(CMAKE_VERSION VERSION_LESS 3.18.0)
+    # over-specification needed for CMake<3.18
+    #   https://pybind11.readthedocs.io/en/latest/compiling.html#findpython-mode
+    #   https://cmake.org/cmake/help/v3.18/module/FindPython.html
+    set(_PY_DEV_MODULE Development)
+endif()
+find_package(Python COMPONENTS Interpreter ${_PY_DEV_MODULE} REQUIRED)
+find_package(pybind11 2.6 CONFIG REQUIRED)
+
+pybind11_add_module(${name} "${name}.cpp")
+
+target_link_libraries(${name} PRIVATE PXRMP_QED)
+
+option(
+    PXRQEDPY_DOUBLE_PRECISION
+    "Compile pxr_qed python module in double precision" ON)
+
+if(PXRQEDPY_DOUBLE_PRECISION)
+    target_compile_definitions(${name} PRIVATE PXRQEDPY_DOUBLE_PRECISION=1)
+endif()
+
+set(PXRQEDPY_UNITS_VALUES SI NORM_OMEGA NORM_LAMBDA HEAVISIDE_LORENTZ)
+set(PXRQEDPY_UNITS SI CACHE STRING "Unit system for the pxr_qed python module (SI/NORM_OMEGA/NORM_LAMBDA/HEAVISIDE_LORENTZ)")
+set_property(CACHE PXRQEDPY_UNITS PROPERTY STRINGS ${PXRQEDPY_UNITS_VALUES})
+
+if(NOT PXRQEDPY_UNITS IN_LIST PXRQEDPY_UNITS_VALUES)
+    message(FATAL_ERROR "PXRQEDPY_UNITS (${PXRQEDPY_UNITS}) must be one of ${PXRQEDPY_UNITS_VALUES}")
+endif()
+
+if(PXRQEDPY_UNITS STREQUAL "SI")
+    target_compile_definitions(${name} PRIVATE PXRQEDPY_SI=1)
+elseif(PXRQEDPY_UNITS STREQUAL "NORM_OMEGA")
+    target_compile_definitions(${name} PRIVATE PXRQEDPY_NORM_OMEGA=1)
+elseif(PXRQEDPY_UNITS STREQUAL "NORM_LAMBDA")
+    target_compile_definitions(${name} PRIVATE PXRQEDPY_NORM_LAMBDA=1)
+elseif(PXRQEDPY_UNITS STREQUAL "HEAVISIDE_LORENTZ")
+    target_compile_definitions(${name} PRIVATE PXRQEDPY_HEAVISIDE_LORENTZ=1)
+else()
+    message(FATAL_ERROR "PXRQEDPY_UNITS is incorrectly defined")
+endif()
+
+target_link_libraries(${name} PRIVATE pybind11::module pybind11::lto pybind11::windows_extras)
+
+# OpenMP support
+if(PXRMP_QED_OMP)
+   find_package(OpenMP REQUIRED)
+   target_link_libraries(${name} PRIVATE OpenMP::OpenMP_CXX)
+   target_compile_definitions(${name} PRIVATE PXQEDPY_HAS_OPENMP=1)
+endif()
+
+# Move module in "python_bindings" subdirectory
+set(PXRQEDPY_INSTALL_DIR ${CMAKE_BINARY_DIR}/python_bindings CACHE PATH "Installation directory for the python bindings")
+set_target_properties(${name} PROPERTIES
+    RUNTIME_OUTPUT_DIRECTORY ${PXRQEDPY_INSTALL_DIR})
+
+configure_file(demo_python_bindings.ipynb
+    ${CMAKE_BINARY_DIR}/python_bindings/demo_python_bindings.ipynb COPYONLY)
+
+# Require C++14 or newer
+target_compile_features(${name} PUBLIC cxx_std_14)
+set_target_properties(${name} PROPERTIES CXX_EXTENSIONS OFF)
+
+# Enable warnings
+if(MSVC)
+    target_compile_options(${name} PRIVATE /W4)
+else()
+    target_compile_options(${name} PRIVATE -Wall -Wextra -pedantic)
+endif()