Fix Windows build compatibility (MSVC cl.exe and clang-cl)#201
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lorisercole wants to merge 9 commits intowavefunction91:masterfrom
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Fix Windows build compatibility (MSVC cl.exe and clang-cl)#201lorisercole wants to merge 9 commits intowavefunction91:masterfrom
lorisercole wants to merge 9 commits intowavefunction91:masterfrom
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GauXC was only buildable with GCC, Clang, and clang-cl. This commit fixes all compilation and linking issues when building with MSVC's native `cl.exe` compiler. ## Compiler compatibility fixes - `__PRETTY_FUNCTION__` → `__FUNCSIG__` (`exceptions.hpp`): MSVC does not support `__PRETTY_FUNCTION__`; use `__FUNCSIG__` under `_MSC_VER` guard. - `__builtin_popcount` → `std::popcount` (`exx_screening.cxx`): MSVC does not provide GCC builtins; use C++20 `<bit>` header instead. - C99 `[restrict]` array params → `*__restrict` pointers (14 rys files): MSVC does not support the C99 array parameter syntax. The `*__restrict` pointer form is portable across GCC, Clang, and MSVC. - `__attribute__((always_inline))` → `FORCE_INLINE` macro (`rys_integral.c`): Maps to `__forceinline` on MSVC and `__attribute__((always_inline))` on GCC/Clang. Also replaces the GNU statement-expression `MIN` macro with a simple ternary. - C99 VLAs → `_malloca`/`_freea` (`rys_rw.c`, `rys_xrw.c`): MSVC does not support VLAs. Uses `_malloca`/`_freea` (stack with heap fallback) under `_MSC_VER` guards. - `__attribute__((__aligned__(64)))` → `alignas(64)` (20 `integral_*.cxx` files): Portable C++11 alignment specifier, works on GCC, Clang, and MSVC. - `__restrict__` → `__restrict` (`integral_1_0.cxx`): `__restrict__` is GCC/Clang-only; `__restrict` is portable across all three compilers. - Missing `#include <string>` (`reduction_driver.hpp`): MSVC does not provide `<string>` transitively through other headers. - Non-const `operator==` (`molecule.hpp`): Made `Molecule::operator==` `const` to fix C++20 ambiguity with synthesized reverse candidates on MSVC. ## Static HDF5 linking fixes (`src/external/CMakeLists.txt`) - HighFive incorrectly propagates `H5_BUILT_AS_DYNAMIC_LIB`: CMake's `FindHDF5` module sets this define on Windows when `HDF5_USE_STATIC_LIBRARIES` is unset, regardless of whether the library is actually static. HighFive then propagates it via its `libdeps` INTERFACE target. The fix patches `libdeps` after `FetchContent` to replace `H5_BUILT_AS_DYNAMIC_LIB` with `H5_BUILT_AS_STATIC_LIB`. - HDF5 transitive static dependencies: When linking HDF5 statically on Windows, its dependencies (zlib, szip/aec, shlwapi) must be linked explicitly as they are not auto-resolved.
warning C4996: 'strdup': The POSIX name for this item is deprecated. Instead, use the ISO C and C++ conformant name: _strdup.
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__PRETTY_FUNCTION__→__FUNCSIG__under_MSC_VERguard__builtin_popcount→ C++20std::popcount(MSVC has no GCC builtins)[restrict]array params →*__restrictpointers in 14 rys files__attribute__((always_inline))→FORCE_INLINEmacro (__forceinlineon MSVC)_malloca/_freeainrys_rw.candrys_xrw.c__attribute__((__aligned__(64)))→alignas(64)in 20integral_*.cxxfiles__restrict__→__restrictinintegral_1_0.cxx#include <string>inreduction_driver.hppMolecule::operator==const for C++20 compatibilitylibdepsto useH5_BUILT_AS_STATIC_LIBand link transitive deps (zlib, szip/aec, shlwapi)#include <stdlib.h>ingau2grid_helper.c(implicitexit()declaration)strdupwith_strdupacross 7 exception headers-Wno-covered-switch-default,-Wno-documentation, etc.)/wd4100,/wd4101,/wd4242,/wd5219)Requires:
cmake/gauxc-dep-versions.cmake: change IntegratorXX & ExchCXX git ref back to upstream commit once their PRs are merged