Merge branch 'main' into ch-handle.vector.bool.input

CMakeLists.txt

@@ -113,19 +113,6 @@ if(GIT_FOUND AND EXISTS "${PROJECT_SOURCE_DIR}/.git")
     if(NOT GIT_SUBMOD_RESULT EQUAL "0")
         message(FATAL_ERROR "Cloning git submodules failed with ${GIT_SUBMOD_RESULT}, please checkout submodules manually")
     endif()
-    # Apply patches; check if patch is already applied first, and apply it if not
-    execute_process(COMMAND ${GIT_EXECUTABLE} -C tpls/pybind11/ apply ../customizations/pybind11/pybind.h.diff --ignore-whitespace --reverse --check
-                    WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
-                    RESULT_VARIABLE GIT_PATCH_RESULT
-                    ERROR_QUIET)
-    if(NOT GIT_PATCH_RESULT EQUAL "0")
-      execute_process(COMMAND ${GIT_EXECUTABLE} -C tpls/pybind11/ apply ../customizations/pybind11/pybind.h.diff --ignore-whitespace
-                      WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
-                      RESULT_VARIABLE GIT_PATCH_RESULT)
-    endif()
-    if(NOT GIT_PATCH_RESULT EQUAL "0")
-        message(FATAL_ERROR "Applying patch to submodule failed with ${GIT_PATCH_RESULT}, please update patch")
-    endif()
   endif()
 endif()
 
@@ -543,9 +530,23 @@ add_subdirectory(tools)
 add_subdirectory(utils)
 
 if (CUDAQ_ENABLE_PYTHON)
-  set(PYBIND11_FINDPYTHON ON)
-  # Manually call find_package due to https://github.com/pybind/pybind11/pull/4805.
-  find_package(Python 3 COMPONENTS Interpreter Development.Module REQUIRED)
+  find_package(Python 3 COMPONENTS Interpreter Development)
+
+  # Apply specific patch to pybind11 for our documentation.
+  # Only apply the patch if not already applied.
+  execute_process(COMMAND ${GIT_EXECUTABLE} -C tpls/pybind11/ apply ../customizations/pybind11/pybind.h.diff --ignore-whitespace --reverse --check
+                  WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+                  RESULT_VARIABLE GIT_PATCH_RESULT
+                  ERROR_QUIET)
+  if (NOT GIT_PATCH_RESULT EQUAL "0")
+    execute_process(COMMAND ${GIT_EXECUTABLE} -C tpls/pybind11/ apply ../customizations/pybind11/pybind.h.diff --ignore-whitespace
+                    WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
+                    RESULT_VARIABLE GIT_PATCH_RESULT)
+  endif()
+  if (NOT GIT_PATCH_RESULT EQUAL "0")
+    message(FATAL_ERROR "Applying patch to submodule failed with ${GIT_PATCH_RESULT}, please update patch")
+  endif()
+
   add_subdirectory(tpls/pybind11)
   add_subdirectory(python)
 endif()

python/runtime/cudaq/distributed/CMakeLists.txt

@@ -16,7 +16,9 @@ if (SKBUILD)
     target_link_libraries(${LIBRARY_NAME} PRIVATE pybind11::pybind11 Python::Module)
     target_link_options(${LIBRARY_NAME} PRIVATE -Wl,--unresolved-symbols=ignore-in-object-files)
 else()
-    find_package(Python 3 COMPONENTS Development.Embed REQUIRED)
+    if (NOT Python_FOUND)
+      message(FATAL_ERROR "find_package(Python) not run?")
+    endif()
     target_link_libraries(${LIBRARY_NAME} PRIVATE pybind11::pybind11 Python::Python)
 endif()
 target_include_directories(${LIBRARY_NAME} PRIVATE ${CMAKE_SOURCE_DIR}/runtime/cudaq/distributed)

python/runtime/cudaq/domains/plugins/CMakeLists.txt

@@ -13,8 +13,10 @@ add_library(cudaq-pyscf SHARED PySCFDriver.cpp)
 if (SKBUILD)
     target_link_libraries(cudaq-pyscf PRIVATE pybind11::pybind11 Python::Module cudaq-chemistry cudaq-spin cudaq cudaq-py-utils)
     target_link_options(cudaq-pyscf PRIVATE -Wl,--unresolved-symbols=ignore-in-object-files)
-else()
-    find_package(Python 3 COMPONENTS Development.Embed REQUIRED)
+  else()
+    if (NOT Python_FOUND)
+      message(FATAL_ERROR "find_package(Python) not run?")
+    endif()
     target_link_libraries(cudaq-pyscf PRIVATE Python::Python pybind11::pybind11 cudaq-chemistry cudaq-spin cudaq cudaq-py-utils)
 endif()
-install(TARGETS cudaq-pyscf DESTINATION lib/plugins)
+install(TARGETS cudaq-pyscf DESTINATION lib/plugins)

tpls/customizations/pybind11/pybind.h.diff

@@ -1,16 +1,16 @@
 diff --git a/include/pybind11/pybind11.h b/include/pybind11/pybind11.h
-index 6205effd..5307227e 100644
+index b87fe66b..b5700db2 100644
 --- a/include/pybind11/pybind11.h
 +++ b/include/pybind11/pybind11.h
-@@ -23,6 +23,7 @@
+@@ -25,6 +25,7 @@
  #include <string>
  #include <utility>
  #include <vector>
 +#include <regex>
 
  #if defined(__cpp_lib_launder) && !(defined(_MSC_VER) && (_MSC_VER < 1914))
  #    define PYBIND11_STD_LAUNDER std::launder
-@@ -578,9 +579,27 @@ protected:
+@@ -628,9 +629,28 @@ protected:
                  if (chain) {
                      signatures += std::to_string(++index) + ". ";
                  }
@@ -27,6 +27,7 @@ index 6205effd..5307227e 100644
 +                formatted_string = std::regex_replace(formatted_string, std::regex("numpy.complex128"), "");
 +                formatted_string = std::regex_replace(formatted_string, std::regex(".ndarray[]"), ".ndarray");
 +                formatted_string = std::regex_replace(formatted_string, std::regex("buffer"), "numpy.ndarray");
++                formatted_string = std::regex_replace(formatted_string, std::regex("Buffer"), "numpy.ndarray");
 +                formatted_string = std::regex_replace(formatted_string, std::regex("::sample_result"), ".SampleResult");
 +                formatted_string = std::regex_replace(formatted_string, std::regex("::observe_result"), ".ObserveResult");
 +                formatted_string = std::regex_replace(formatted_string, std::regex("::async_result<cudaq.SampleResult>"), ".AsyncSampleResult");

unittests/CMakeLists.txt

@@ -240,7 +240,9 @@ add_subdirectory(backends)
 add_subdirectory(Optimizer)
 
 if (CUDAQ_ENABLE_PYTHON)
-  find_package(Python COMPONENTS Interpreter)
+  if (NOT Python_FOUND)
+    message(FATAL_ERROR "find_package(Python) not run?")
+  endif()
   execute_process(COMMAND ${Python_EXECUTABLE} -c "import openfermionpyscf"
     OUTPUT_VARIABLE PYSCF_output
     ERROR_VARIABLE  PYSCF_error