adapt Libint library and buildsystem for Windows

.github/workflows/cmake.yml

@@ -175,6 +175,20 @@ jobs:
             # note full paths depend on setup-miniconda:
             # * Miniforge is miniconda3 vs. Miniconda is miniconda
 
+          - runs-on: windows-latest
+            lane: windows-clang-cl
+            libargs: >
+              -GNinja
+              -DCMAKE_BUILD_TYPE=Release
+              -DBUILD_SHARED_LIBS=OFF
+              -DCMAKE_CXX_COMPILER=clang-cl
+              -DCMAKE_C_COMPILER=clang-cl
+            testargs: >
+              -GNinja
+              -DCMAKE_BUILD_TYPE=Release
+              -DCMAKE_CXX_COMPILER=clang-cl
+              -DCMAKE_C_COMPILER=clang-cl
+
           - runs-on: macos-latest
             lane: macos-clang
             libargs: >
@@ -217,6 +231,9 @@ jobs:
           - pybind11
           #- dpcpp_linux-64
         EOF
+        if [[ "${{ runner.os }}" == "Windows" ]]; then
+          sed -i "s/- cxx/#- cxx/g" export.yaml
+        fi
         if [[ "${{ matrix.cfg.lane }}" == "ubuntu-intel" ]]; then
           sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml
         fi
@@ -239,6 +256,12 @@ jobs:
         conda info
         conda list
 
+    - name: Prepare compiler environment for Windows
+      if: ${{ runner.os == 'Windows' }}
+      uses: ilammy/msvc-dev-cmd@v1
+      with:
+        arch: x64
+
     - uses: actions/download-artifact@v3
       with:
         name: Linux-g++-10

export/cmake/CMakeLists.txt.export

@@ -205,12 +205,29 @@ if(BUILD_SHARED_LIBS OR LIBINT2_BUILD_SHARED_AND_STATIC_LIBS OR LIBINT2_PYTHON)
   set_target_properties(libint2_obj PROPERTIES POSITION_INDEPENDENT_CODE ON)
 endif()
 
+if (MSVC)
+    set_target_properties(
+      libint2_obj
+      PROPERTIES
+        # Increase stack size from 1 MB to 4 MB
+        LINK_FLAGS "/STACK:4194304"
+      )
+endif()
+
 # shared and static libraries built from the same object files
 if (LIBINT2_BUILD_SHARED_AND_STATIC_LIBS)
   add_library(libint2 SHARED $<TARGET_OBJECTS:libint2_obj>)
   set_target_properties(libint2 PROPERTIES LIBRARY_OUTPUT_NAME int2)
+  if(MSVC)
+    target_compile_definitions(libint2 PUBLIC _USE_MATH_DEFINES)
+    target_compile_options(libint2 PUBLIC "/EHsc")
+  endif()
   add_library(libint2-static STATIC $<TARGET_OBJECTS:libint2_obj>)
   set_target_properties(libint2-static PROPERTIES ARCHIVE_OUTPUT_NAME int2)
+  if(MSVC)
+    target_compile_definitions(libint2-static PUBLIC _USE_MATH_DEFINES)
+    target_compile_options(libint2-static PUBLIC "/EHsc")
+  endif()
   target_include_directories(libint2-static INTERFACE
         $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include> $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include>
         $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/include/libint2>
@@ -279,10 +296,40 @@ if (LIBINT_HAS_CXX_API)
   if (LIBINT_HAS_SYSTEM_BOOST_PREPROCESSOR_VARIADICS)
       target_link_libraries(libint2_cxx INTERFACE Boost::boost)
   endif(LIBINT_HAS_SYSTEM_BOOST_PREPROCESSOR_VARIADICS)
+    if(MSVC)
+        # MSVC does not include <cmath> constants, unless _USE_MATH_DEFINES is defined.
+        # _CRT_* to squash some getenv, strdup, strncpy, ctime, fopen warnings
+        target_compile_definitions(
+          libint2_cxx
+          INTERFACE
+            _USE_MATH_DEFINES
+            _CRT_NONSTDC_NO_DEPRECATE
+            _CRT_NONSTDC_NO_WARNINGS
+            _CRT_SECURE_NO_WARNINGS
+          )
+        # Set the exception handling model
+        target_compile_options(
+          libint2_cxx
+          INTERFACE
+            "/EHsc"
+          )
+    endif()
   get_filename_component(DATADIR_ABSOLUTE "${CMAKE_INSTALL_PREFIX}/${LIBINT2_INSTALL_DATADIR}" ABSOLUTE)
   target_compile_definitions(libint2_cxx INTERFACE
           $<BUILD_INTERFACE:SRCDATADIR="${PROJECT_SOURCE_DIR}/lib/basis">
-          $<INSTALL_INTERFACE:DATADIR="${DATADIR_ABSOLUTE}">)
+    )
+  if (NOT MSVC)
+      # TODO fix the DATADIR define escaping on Windows
+      # * below works fine in tests
+      # * but fails in Psi4 compile
+      # * prefix replacement in conda used instead on Windows
+      # * LIBINT2_INSTALL_DATADIR -> LIBINT2_INSTALL_BASISDIR
+      target_compile_definitions(
+        libint2_cxx
+        INTERFACE
+          $<INSTALL_INTERFACE:DATADIR="\$\{_IMPORT_PREFIX\}/${LIBINT2_INSTALL_DATADIR}">
+        )
+  endif()
   # Add library to the list of installed components
   install(TARGETS libint2_cxx EXPORT libint2
           COMPONENT cxx
@@ -303,6 +350,11 @@ add_custom_target_subproject(libint2 check USES_TERMINAL COMMAND ${CMAKE_CTEST_C
 add_executable(eritest-libint2 EXCLUDE_FROM_ALL tests/eri/test.cc)
 target_link_libraries(eritest-libint2 ${int2_library})
 target_include_directories(eritest-libint2 PRIVATE ${PROJECT_SOURCE_DIR}/tests/eri)
+if(MSVC)
+    # TODO on future target pass, def should be added to the L2 target, not added to test
+    target_compile_definitions(eritest-libint2 PUBLIC _USE_MATH_DEFINES)
+    target_compile_options(eritest-libint2 PUBLIC "/EHsc")
+endif()
 
 add_test(libint2/eritest/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target eritest-libint2)
 set_tests_properties(libint2/eritest/build PROPERTIES FIXTURES_SETUP LIBINT2_ERITEST_EXEC)

include/libint2/basis.h.in

@@ -36,7 +36,14 @@
 
 #include <sys/types.h>
 #include <sys/stat.h>
+#ifdef _MSC_VER
+#include <io.h>
+#define S_ISDIR(m) (((m)&S_IFMT) == S_IFDIR)
+#define PATH_SEPARATOR "\\"
+#else
 #include <unistd.h>
+#define PATH_SEPARATOR "/"
+#endif
 
 #include <libint2.h>
 #include <libint2/shell.h>
@@ -139,7 +146,7 @@ namespace libint2 {
 
         // read in ALL basis set components
         for(const auto& basis_component_name: basis_component_names) {
-          auto file_dot_g94 = basis_lib_path + "/" + basis_component_name + ".g94";
+          auto file_dot_g94 = basis_lib_path + PATH_SEPARATOR + basis_component_name + ".g94";
 
           // use same cartesian_d convention for all components!
           component_basis_sets.emplace_back(read_g94_basis_library(file_dot_g94, force_cartesian_d, throw_if_no_match));
@@ -161,7 +168,7 @@ namespace libint2 {
             }
             else if (throw_if_no_match) {  // not found? throw, if needed
               std::string errmsg(std::string("did not find the basis for this Z in ") +
-                      basis_lib_path + "/" + basis_component_names[comp_idx] + ".g94");
+                      basis_lib_path + PATH_SEPARATOR + basis_component_names[comp_idx] + ".g94");
               throw std::logic_error(errmsg);
             }
           } // basis component loop
@@ -411,7 +418,7 @@ namespace libint2 {
 #endif
         }
         // validate basis_path = path + "/basis"
-        std::string basis_path = path + std::string("/basis");
+        std::string basis_path = path + PATH_SEPARATOR + std::string("basis");
         bool error = true;
         std::error_code ec;
         auto validate_basis_path = [&basis_path, &error, &ec]() -> void {
@@ -459,7 +466,12 @@ namespace libint2 {
       static std::vector<std::vector<libint2::Shell>> read_g94_basis_library(std::string file_dot_g94,
                                                                              bool force_cartesian_d = false,
                                                                              bool throw_if_missing = true,
-                                                                             std::string locale_name = std::string("POSIX")) {
+#ifdef _MSC_VER
+                                                                             std::string locale_name = std::string("en-US")
+#else
+                                                                             std::string locale_name = std::string("POSIX")  // "en_US"
+#endif
+                                                                            ) {
 
         std::locale locale(locale_name.c_str());  // TODO omit c_str() with up-to-date stdlib
         std::vector<std::vector<libint2::Shell>> ref_shells(118); // 118 = number of chemical elements

include/libint2/boys.h

@@ -36,6 +36,13 @@
 #include <type_traits>
 #include <memory>
 
+#ifdef _MSC_VER
+#define posix_memalign(p, a, s) (((*(p)) = _aligned_malloc((s), (a))), *(p) ?0 :errno)
+#define posix_memfree(p) ((_aligned_free((p))))
+#else
+#define posix_memfree(p) ((free((p))))
+#endif
+
 // from now on at least C++11 is required by default
 #include <libint2/util/cxxstd.h>
 #if LIBINT2_CPLUSPLUS_STD < 2011
@@ -290,7 +297,7 @@ namespace libint2 {
       }
       ~FmEval_Chebyshev7() {
         if (mmax >= 0) {
-          free(c);
+          posix_memfree(c);
         }
       }
 
@@ -881,7 +888,7 @@ namespace libint2 {
 
       ~TennoGmEval() {
         if (c_ != nullptr)
-          free(c_);
+          posix_memfree(c_);
       }
 
       /// Singleton interface allows to manage the lone instance; adjusts max m values as needed in thread-safe fashion
@@ -1313,7 +1320,7 @@ namespace libint2 {
 
         // get memory
         void* result;
-        int status = posix_memalign(&result, std::max(sizeof(Real), 32ul), (mmax_ - mmin_ + 1) * cheb_table_nintervals * ORDERp1 * ORDERp1 * sizeof(Real));
+        int status = posix_memalign(&result, std::max(sizeof(Real), (size_t)32), (mmax_ - mmin_ + 1) * cheb_table_nintervals * ORDERp1 * ORDERp1 * sizeof(Real));
         if (status != 0) {
           if (status == EINVAL)
             throw std::logic_error(

include/libint2/util/memory.h

@@ -24,6 +24,10 @@
 #include <cstdlib>
 #include <libint2/util/generated/libint2_params.h>
 
+#ifdef _MSC_VER
+#define posix_memalign(p, a, s) (((*(p)) = _aligned_malloc((s), (a))), *(p) ?0 :errno)
+#endif
+
 namespace libint2 {
 
   /// Aligned version of malloc().

include/libint2/util/vector_x86.h

@@ -28,7 +28,9 @@
 #include <libint2/util/cxxstd.h>
 #include <libint2/util/type_traits.h>
 
-#if defined(__SSE2__) || defined(__SSE__) || defined(__AVX__)
+#if defined(_MSC_VER)
+#  include <intrin.h>
+#elif defined(__SSE2__) || defined(__SSE__) || defined(__AVX__)
 #  include <x86intrin.h>
 #endif
 

python/CMakeLists.txt

@@ -37,6 +37,16 @@ if (pybind11_VERSION VERSION_LESS_EQUAL 2.5.0)
     set(CMAKE_CXX_STANDARD 17)
 endif()
 
+if (pybind11_VERSION VERSION_GREATER_EQUAL 2.11.0)
+    # ipo/lto triggering changed https://github.com/pybind/pybind11/pull/4643
+    if ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_FRONTEND_VARIANT STREQUAL "MSVC"))
+        # clang-cl
+
+        # this variable needs to be defined, not the property
+        set(CMAKE_INTERPROCEDURAL_OPTIMIZATION OFF)
+    endif()
+endif()
+
 pybind11_add_module(
   libint2-python MODULE
   #EXCLUDE_FROM_ALL
@@ -52,7 +62,12 @@ if (pybind11_VERSION VERSION_GREATER_EQUAL 2.7.0)
     target_compile_definitions(libint2-python PRIVATE NDEBUG=1)
 endif()
 
-add_compile_options(-Wall)
+target_compile_options(libint2-python
+  PRIVATE
+    # too many warnings on Windows
+    # $<$<CXX_COMPILER_ID:MSVC>:/W4>
+    $<$<NOT:$<CXX_COMPILER_ID:MSVC>>:-Wall>
+  )
 
 #find_package(Eigen3 3.3 REQUIRED)
 
@@ -65,6 +80,12 @@ set_target_properties(
 
 if (TARGET libint2_obj)
   set(libint2_python_target libint2_obj)
+
+    if(MSVC)
+        target_compile_definitions(libint2-python PUBLIC _USE_MATH_DEFINES)
+        target_compile_options(libint2-python PUBLIC "/EHsc")
+    endif()
+
   target_link_libraries(libint2-python PRIVATE libint2_obj)
   target_link_libraries(libint2-python PRIVATE Boost::boost)
 else()

python/src/libint2/engine.cc

@@ -6,6 +6,12 @@
 #include <atomic>
 #include <thread>
 
+#if defined(_MSC_VER)
+#include <BaseTsd.h>
+// handles ssize_t in pybind11/numpy.h
+typedef SSIZE_T ssize_t;
+#endif
+
 #include <pybind11/pybind11.h>
 #include <pybind11/stl.h>
 #include <pybind11/numpy.h>

python/src/libint2/libint2.cc

@@ -4,6 +4,12 @@
 #include <tuple>
 #include <vector>
 
+#if defined(_MSC_VER)
+#include <BaseTsd.h>
+// handles ssize_t in pybind11/numpy.h
+typedef SSIZE_T ssize_t;
+#endif
+
 #include <pybind11/pybind11.h>
 #include <pybind11/stl.h>
 #include <pybind11/numpy.h>

tests/eri/test.cc

@@ -23,7 +23,42 @@
 
 #include <iostream>
 #include <cmath>
-#include <sys/time.h>
+#ifdef _MSC_VER
+    // thanks, https://stackoverflow.com/a/26085827
+#   define NOMINMAX
+#   define WIN32_LEAN_AND_MEAN
+#   include <Windows.h>
+#   include <stdint.h> // portable: uint64_t   MSVC: __int64
+
+    // MSVC defines this in winsock2.h!?
+    typedef struct timeval {
+        long tv_sec;
+        long tv_usec;
+    } timeval;
+
+    int gettimeofday(struct timeval * tp, struct timezone * tzp)
+    {
+        // Note: some broken versions only have 8 trailing zero's, the correct epoch has 9 trailing zero's
+        // This magic number is the number of 100 nanosecond intervals since January 1, 1601 (UTC)
+        // until 00:00:00 January 1, 1970
+        static const uint64_t EPOCH = ((uint64_t) 116444736000000000ULL);
+
+        SYSTEMTIME  system_time;
+        FILETIME    file_time;
+        uint64_t    time;
+
+        GetSystemTime( &system_time );
+        SystemTimeToFileTime( &system_time, &file_time );
+        time =  ((uint64_t)file_time.dwLowDateTime )      ;
+        time += ((uint64_t)file_time.dwHighDateTime) << 32;
+
+        tp->tv_sec  = (long) ((time - EPOCH) / 10000000L);
+        tp->tv_usec = (long) (system_time.wMilliseconds * 1000);
+        return 0;
+    }
+#else  // _MSC_VER
+#   include <sys/time.h>
+#endif  // _MSC_VER
 #include <cassert>
 
 #include <libint2.h>

tests/unit/test-2body.cc

@@ -9,6 +9,8 @@
 # include <test_eri/eri.h>
 #endif
 
+typedef unsigned int uint;
+
 TEST_CASE("Slater/Yukawa integrals", "[engine][2-body]") {
 
   std::vector<Shell> obs{