Simplify CMake compiler flags and remove global warning suppression

- Replace string(APPEND) with set() for per-config flags; add
  RelWithDebInfo config and mirror C flags from CXX flags.
- Remove the global add_compile_options(-Wno-...) block and the
  per-target re-enable block — dependencies handle their own warnings.
- Remove MSVC-specific workarounds now handled in dependencies
  (_USE_MATH_DEFINES, /FI complex, BLAS_FORTRAN_ADD_,
  -Wno-implicit-function-declaration).
- Update gauxc hash containing clang-cl fixes.
- Enable MACIS_ENABLE_TESTS by default (overridable via -D).

Author: lorisercole

.pipelines/pip-scripts/windows-build-clang-cmake.ps1

@@ -1,5 +1,5 @@
 # windows-build-clang-cmake.ps1
-# Local script to build and test the QDK Chemistry Python package on Windows using Clang and CMake.
+# Local script to build and test the QDK Chemistry Python package on Windows using clang-cl and CMake.
 # Run from the repo root in an elevated PowerShell (admin) if VS Build Tools need installing.
 #
 # Usage:
@@ -197,7 +197,7 @@ if (-not $SkipPrereqs) {
 
     # --- 0d. Install vcpkg packages ---
     Write-Host ""
-    Write-Host "Installing vcpkg dependencies (this may take a while on first run)..."
+    Write-Host "Installing vcpkg dependencies with triplet '$VcpkgTriplet' (this may take a while on first run)..."
     & "$vcpkgRoot\vcpkg.exe" install `
         --triplet $VcpkgTriplet `
         --x-manifest-root="$RepoRoot" `
@@ -249,6 +249,8 @@ if (-not $SkipPrereqs) {
         }
     }
     Assert-Command "clang-cl"
+    Assert-Command "cmake"
+    Assert-Command "ninja"
 
     # Set up MSVC env
     $vcvarsall = "$vsPath\VC\Auxiliary\Build\vcvarsall.bat"
@@ -310,6 +312,7 @@ if (-not $SkipCpp) {
             -DQDK_CHEMISTRY_ENABLE_COVERAGE=OFF `
             -DQDK_CHEMISTRY_ENABLE_MPI=OFF `
             -DQDK_ENABLE_OPENMP=ON `
+            -DMACIS_ENABLE_TESTS=OFF `
             -DBUILD_SHARED_LIBS=OFF `
             -DBUILD_TESTING=ON `
             -DCMAKE_BUILD_TYPE=Release `
@@ -318,7 +321,8 @@ if (-not $SkipCpp) {
             -DCMAKE_INSTALL_PREFIX="$InstallDir" `
             -DCMAKE_TOOLCHAIN_FILE="$env:CMAKE_TOOLCHAIN_FILE" `
             -DVCPKG_TARGET_TRIPLET="$env:VCPKG_TARGET_TRIPLET" `
-            -DVCPKG_INSTALLED_DIR="$env:VCPKG_INSTALLED_DIR"
+            -DVCPKG_INSTALLED_DIR="$env:VCPKG_INSTALLED_DIR" `
+            -DFETCHCONTENT_QUIET=OFF
         if ($LASTEXITCODE -ne 0) { Write-Error "CMake configure failed"; exit 1 }
     } else {
         Write-Host "=== Step 1: Skipping configure (incremental build) ===" -ForegroundColor DarkGray

.pipelines/pip-scripts/windows-build-clang-pip.ps1

@@ -244,6 +244,8 @@ if (-not $SkipPrereqs) {
         }
     }
     Assert-Command "clang-cl"
+    Assert-Command "cmake"
+    Assert-Command "ninja"
 
     # Set up MSVC env
     $vcvarsall = "$vsPath\VC\Auxiliary\Build\vcvarsall.bat"

cpp/CMakeLists.txt

@@ -42,95 +42,25 @@ if(NOT CMAKE_BUILD_TYPE)
 endif()
 
 # Set per-config compile flags.
-# We append to CMAKE_CXX_FLAGS_<CONFIG> (rather than replacing) to preserve toolchain defaults like /EHsc, /MD, etc.
-if(CMAKE_CXX_COMPILER_ID MATCHES "GNU")
-    string(APPEND CMAKE_CXX_FLAGS_DEBUG   " -g -O0 -Wall -Wextra")
-    string(APPEND CMAKE_CXX_FLAGS_RELEASE " -O3 -DNDEBUG")
+if(MSVC)  # clang-cl and cl
+    set(CMAKE_CXX_FLAGS_DEBUG          "/Zi /Od /W3 /RTC1")
+    set(CMAKE_CXX_FLAGS_RELEASE        "/O2 /W1 /DNDEBUG")
+    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "/Zi /O2 /W1 /DNDEBUG")
+elseif(CMAKE_CXX_COMPILER_ID MATCHES "GNU")
+    set(CMAKE_CXX_FLAGS_DEBUG          "-g -O0 -Wall -Wextra")
+    set(CMAKE_CXX_FLAGS_RELEASE        "-O3 -DNDEBUG")
+    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-g -O3 -DNDEBUG")
 elseif(CMAKE_CXX_COMPILER_ID MATCHES "Clang|AppleClang")
-    string(APPEND CMAKE_CXX_FLAGS_DEBUG " -g -O0 -Wall -Wextra")
-    if(MSVC)
-        # clang-cl: CMake already sets /O2 /DNDEBUG; just suppress warnings
-        string(APPEND CMAKE_CXX_FLAGS_RELEASE " -Wno-all -Wno-extra")
-    else()
-        string(APPEND CMAKE_CXX_FLAGS_RELEASE " -O3 -DNDEBUG -Wno-all -Wno-extra")
-    endif()
-    # Suppress noisy clang warnings from FetchContent dependencies.
-    add_compile_options(
-        -Wno-c++98-compat
-        -Wno-c++98-compat-extra-semi
-        -Wno-c++98-compat-pedantic
-        -Wno-cast-function-type-strict
-        -Wno-cast-qual
-        -Wno-covered-switch-default
-        -Wno-defaulted-function-deleted
-        -Wno-deprecated-copy-with-dtor
-        -Wno-deprecated-declarations
-        -Wno-disabled-macro-expansion
-        -Wno-documentation
-        -Wno-documentation-pedantic
-        -Wno-documentation-unknown-command
-        -Wno-double-promotion
-        -Wno-exit-time-destructors
-        -Wno-extra-semi
-        -Wno-extra-semi-stmt
-        -Wno-float-conversion
-        -Wno-float-equal
-        -Wno-format-nonliteral
-        -Wno-global-constructors
-        -Wno-implicit-float-conversion
-        -Wno-implicit-int-float-conversion
-        -Wno-inconsistent-missing-destructor-override
-        -Wno-inconsistent-missing-override
-        -Wno-macro-redefined
-        -Wno-missing-noreturn
-        -Wno-missing-prototypes
-        -Wno-newline-eof
-        -Wno-old-style-cast
-        -Wno-reserved-identifier
-        -Wno-reserved-macro-identifier
-        -Wno-shorten-64-to-32
-        -Wno-sign-conversion
-        -Wno-sign-compare
-        -Wno-suggest-override
-        -Wno-suggest-destructor-override
-        -Wno-switch-default
-        -Wno-switch-enum
-        -Wno-undefined-func-template
-        -Wno-unsafe-buffer-usage
-        -Wno-unsafe-buffer-usage-in-libc-call
-        -Wno-unused-macros
-        -Wno-unused-parameter
-        -Wno-unused-variable
-    )
-elseif(MSVC)
-    string(APPEND CMAKE_CXX_FLAGS_DEBUG   " /Zi /Od /W3")
-    string(APPEND CMAKE_CXX_FLAGS_RELEASE " /O2 /W1 /DNDEBUG")
+    set(CMAKE_CXX_FLAGS_DEBUG          "-g -O0 -Wall -Wextra")
+    set(CMAKE_CXX_FLAGS_RELEASE        "-O3 -DNDEBUG")
+    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-g -O3 -DNDEBUG")
+else()
+    message(WARNING "Unknown compiler ${CMAKE_CXX_COMPILER_ID}, using default CMAKE_CXX_FLAGS")
 endif()
+set(CMAKE_C_FLAGS_DEBUG          "${CMAKE_CXX_FLAGS_DEBUG}")
+set(CMAKE_C_FLAGS_RELEASE        "${CMAKE_CXX_FLAGS_RELEASE}")
+set(CMAKE_C_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO}")
 
-if(MSVC)
-    # MSVC CRT doesn't define M_PI etc. without this.
-    add_compile_definitions(_USE_MATH_DEFINES)
-
-    # lapackpp's lartg.cc uses std::complex without #include <complex>.
-    # On libstdc++ it's transitively included; on MSVC STL it isn't.
-    # Use CMAKE_CXX_FLAGS (not add_compile_options) so it only applies to C++ files,
-    # avoiding STL1003 errors when C files get the C++ <complex> header.
-    # Force-include <complex> for C++ only — GauXC has C files that would break.
-    set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /FI complex")
-
-    # gau2grid_helper.c calls exit() without #include <stdlib.h>.
-    # Clang-cl treats implicit function declarations as errors in C99+.
-    # Native MSVC cl.exe allows them by default, so no flag needed there.
-    if(CMAKE_C_COMPILER_ID MATCHES "Clang")
-        set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Wno-implicit-function-declaration")
-    endif()
-
-    # blaspp's BLASFinder.cmake uses try_run() to detect Fortran name mangling,
-    # but on Windows the test executable can't find openblas.dll at runtime,
-    # leaving blas/defines.h empty and breaking lapackpp.
-    # OpenBLAS uses lowercase + trailing underscore (see OPENBLAS_FUNDERSCORE).
-    add_compile_definitions(BLAS_FORTRAN_ADD_)
-endif()
 
 # Options
 option(QDK_CHEMISTRY_ENABLE_COVERAGE    "Enable coverage build" OFF)
@@ -185,7 +115,7 @@ if(NOT macis_FOUND)
     set(MACIS_ENABLE_MPI    OFF CACHE BOOL "MACIS enable MPI" FORCE)
     set(MACIS_ENABLE_PYTHON OFF CACHE BOOL "MACIS Enable Python" FORCE)
     set(MACIS_ENABLE_EXAMPLES OFF CACHE BOOL "MACIS Build Examples" FORCE)
-    set(MACIS_ENABLE_TESTS  OFF CACHE BOOL "MACIS Build Tests")
+    set(MACIS_ENABLE_TESTS  ON CACHE BOOL "MACIS Build Tests")
     set(MACIS_ENABLE_OPENMP ${QDK_ENABLE_OPENMP} CACHE BOOL "MACIS Enable OpenMP" FORCE)
     if(DEFINED QDK_UARCH_USED)
       set(MACIS_UARCH  ${QDK_UARCH_USED} CACHE STRING "MACIS Microarchitecture" FORCE)
@@ -212,56 +142,6 @@ endif()
 
 # Create library
 add_library(chemistry)
-
-# Re-enable warnings for our own code that were globally suppressed for FetchContent dependencies.
-if(CMAKE_CXX_COMPILER_ID MATCHES "Clang|AppleClang")
-    target_compile_options(chemistry PRIVATE
-        -Wcast-function-type-strict
-        -Wcast-qual
-        # -Wcovered-switch-default
-        -Wdisabled-macro-expansion
-        # -Wdefaulted-function-deleted
-        -Wdeprecated-copy-with-dtor
-        -Wdeprecated-declarations
-        # -Wdocumentation
-        # -Wdocumentation-pedantic
-        # -Wdocumentation-unknown-command
-        # -Wdouble-promotion
-        # -Wexit-time-destructors
-        # -Wextra-semi
-        # -Wextra-semi-stmt
-        # -Wfloat-conversion
-        # -Wfloat-equal
-        # -Wformat-nonliteral
-        # -Wglobal-constructors
-        # -Wimplicit-float-conversion
-        # -Wimplicit-int-float-conversion
-        # -Winconsistent-missing-destructor-override
-        # -Winconsistent-missing-override
-        # -Wmacro-redefined
-        # -Wmissing-noreturn
-        # -Wmissing-prototypes
-        # -Wnewline-eof
-        # -Wold-style-cast
-        -Wreserved-identifier
-        -Wreserved-macro-identifier
-        # -Wshorten-64-to-32
-        # -Wsign-compare
-        # -Wsign-conversion
-        # -Wsuggest-override
-        # -Wsuggest-destructor-override
-        # -Wswitch-default
-        # -Wswitch-enum
-        -Wundefined-func-template
-        -Wunreachable-code
-        -Wunreachable-code-return
-        # -Wunsafe-buffer-usage
-        # -Wunsafe-buffer-usage-in-libc-call
-        # -Wunused-macros
-        # -Wunused-parameter
-        # -Wunused-variable
-    )
-endif()
 add_subdirectory(src/qdk/chemistry/data)
 add_subdirectory(src/qdk/chemistry/algorithms)
 add_subdirectory(src/qdk/chemistry/utils)

cpp/cmake/third_party.cmake

@@ -81,8 +81,8 @@ else()
 endif()
 
 handle_dependency(gauxc
-  GIT_REPOSITORY https://github.com/wavefunction91/gauxc.git
-  GIT_TAG 2c4a2bd785eae44ae0049f06057c23ca0239ae33
+  GIT_REPOSITORY https://github.com/lorisercole/gauxc.git
+  GIT_TAG 4e18eb1c4fc3b7bc1d2f91c59d8a4826b0997a4f
   BUILD_TARGET gauxc::gauxc
   INSTALL_TARGET gauxc::gauxc
   ${DEPENDENCY_BUILD_FLAGS}

cpp/include/qdk/chemistry/data/structure.hpp

@@ -114,7 +114,14 @@ class Structure : public DataClass,
    */
   Structure(Structure&& other) noexcept = default;
 
+  /**
+   * @brief Copy assignment operator
+   */
   Structure& operator=(const Structure&) = delete;
+
+  /**
+   * @brief Move assignment operator
+   */
   Structure& operator=(Structure&&) = delete;
 
   /**