Merge pull request #443 from ValeevGroup/evaleev/feature/modularized-…

…boost

modularized boost

CMakeLists.txt

@@ -328,10 +328,9 @@ if (ENABLE_WFN91_LINALG_DISCOVERY_KIT)
   include(FetchWfn91LinAlgModules)
   include(FindLinalg)
 endif(ENABLE_WFN91_LINALG_DISCOVERY_KIT)
-# BTAS does a better job of building and checking Boost since it uses Boost::serialization
-# it also memorized the location of its config for use from install tree
+# Boost is to be discovered by the top cmake project, and every (sub)project needs to make sure it has all of its targets
+include(external/boost.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/modules/FindOrFetchBTAS.cmake)
-include(${PROJECT_SOURCE_DIR}/cmake/modules/FindOrFetchBoost.cmake)
 if(ENABLE_SCALAPACK)
   include(external/scalapackpp.cmake)
 endif()

INSTALL.md

@@ -40,9 +40,9 @@ Both methods are supported. However, for most users we _strongly_ recommend to b
   - Boost.Container: header-only
   - Boost.Test: header-only or (optionally) as a compiled library, *only used for unit testing*
   - Boost.Range: header-only, *only used for unit testing*
-- [BTAS](http://github.com/ValeevGroup/BTAS), tag bf0c376d5cdd6f668174b2a4c67b19634d1c0da7 . If usable BTAS installation is not found, TiledArray will download and compile
+- [BTAS](http://github.com/ValeevGroup/BTAS), tag 85eea7796651de1bcb4781b0081a352b32bf91d5 . If usable BTAS installation is not found, TiledArray will download and compile
   BTAS from source. *This is the recommended way to compile BTAS for all users*.
-- [MADNESS](https://github.com/m-a-d-n-e-s-s/madness), tag b1f1c39c497b86ab3ef4e560a686de63eb555cc4 .
+- [MADNESS](https://github.com/m-a-d-n-e-s-s/madness), tag 39de6cb4d262b3df1f67b3c04a37a935564ca657 .
   Only the MADworld runtime and BLAS/LAPACK C API component of MADNESS is used by TiledArray.
   If usable MADNESS installation is not found, TiledArray will download and compile
   MADNESS from source. *This is the recommended way to compile MADNESS for all users*.

bin/admin/dependency-versions-update-hook.py

@@ -59,23 +59,7 @@ def replace_dep_id(topsrc, file_ext, dep_name, old_id, new_id, search_prefix = '
         tokens = line.split()
         if len(tokens) < 3:
             continue
-        if tokens[1].find('TRACKED_BOOST') != -1:
-            if tokens[1].find('PREVIOUS') != -1:
-                boost_old_version = tokens[2]
-            else:
-                boost_new_version = tokens[2]
-        elif tokens[1].find('INSTALL_BOOST') != -1:
-            if tokens[1].find('VERSION') != -1:
-                if tokens[1].find('PREVIOUS') != -1:
-                    boost_old_install_version = tokens[2]
-                else:
-                    boost_new_install_version = tokens[2]
-            else:  # URL_HASH
-                if tokens[1].find('PREVIOUS') != -1:
-                    boost_old_install_url_hash = tokens[2]
-                else:
-                    boost_new_install_url_hash = tokens[2]
-        elif tokens[1].find('TRACKED_EIGEN') != -1:
+        if tokens[1].find('TRACKED_EIGEN') != -1:
             if tokens[1].find('PREVIOUS') != -1:
                 eigen_old_version = tokens[2]
             else:
@@ -134,9 +118,6 @@ def replace_dep_id(topsrc, file_ext, dep_name, old_id, new_id, search_prefix = '
 
 any_files_changed = False
 
-# Boost version in INSTALL.md
-any_files_changed |= replace_dep_id(topsrc, 'md', 'Boost', boost_old_version, boost_new_version, 'boost.org/), version ', ' or higher')
-
 # Eigen version in INSTALL.md
 any_files_changed |= replace_dep_id(topsrc, 'md', 'Eigen', eigen_old_version, eigen_new_version, 'eigen.tuxfamily.org), version ', ' or higher')
 # Eigen install version in eigen.cmake

cmake/tiledarray-config.cmake.in

@@ -12,11 +12,17 @@ set(TILEDARRAY_EXT_VERSION "@TILEDARRAY_EXT_VERSION@")
 
 @PACKAGE_INIT@
 
+include(CMakeFindDependencyMacro)
+
 # Include library IMPORT targets
+
+@Boost_CONFIG_FILE_CONTENTS@
+
 if (NOT TARGET BTAS::BTAS)
   get_filename_component(BTAS_DIR "@BTAS_CONFIG@" DIRECTORY)
-  find_package(BTAS 1.0.0 QUIET CONFIG REQUIRED HINTS "${BTAS_DIR}")
+  find_dependency(BTAS 1.0.0 QUIET CONFIG REQUIRED HINTS "${BTAS_DIR}")
 endif()
+
 if(NOT TARGET MADworld)
   # if madness installed separately, use the madness install discovered when configuring TA
   set(MADNESS_CONFIG_DIR "@MADNESS_CONFIG_DIR@")
@@ -38,7 +44,7 @@ set(TILEDARRAY_HAS_CUDA "@CUDA_FOUND@")
 if(TILEDARRAY_HAS_CUDA)
   cmake_minimum_required(VERSION 3.17)
   if (NOT TARGET CUDA::cublas)
-    find_package(CUDAToolkit REQUIRED COMPONENTS cublas nvToolsExt)
+    find_dependency(CUDAToolkit REQUIRED COMPONENTS cublas nvToolsExt)
   endif(NOT TARGET CUDA::cublas)
   set(CMAKE_CUDA_HOST_COMPILER "@CMAKE_CUDA_HOST_COMPILER@")
   # workaround from https://gitlab.kitware.com/cmake/cmake/issues/18614#note_485631

external/boost.cmake

@@ -0,0 +1,36 @@
+# Boost can be discovered by every (sub)package but only the top package can build it ...
+# if we are the top package need to include the list of Boost components to be built
+if("${CMAKE_PROJECT_NAME}" STREQUAL "${PROJECT_NAME}")
+    set(required_components
+            headers           # TA, BTAS
+            algorithm         # TA
+            container         # TA, BTAS
+            iterator          # TA, BTAS
+            random            # TA, BTAS
+            tuple             # TA
+    )
+    if (DEFINED Boost_REQUIRED_COMPONENTS)
+        list(APPEND Boost_REQUIRED_COMPONENTS
+                    ${required_components})
+        list(REMOVE_DUPLICATES Boost_REQUIRED_COMPONENTS)
+    else()
+        set(Boost_REQUIRED_COMPONENTS "${required_components}" CACHE STRING "Components of Boost to discovered or built")
+    endif()
+    set(optional_components
+            serialization     # BTAS
+    )
+    if (DEFINED Boost_OPTIONAL_COMPONENTS)
+        list(APPEND Boost_OPTIONAL_COMPONENTS
+                ${optional_components}
+        )
+        list(REMOVE_DUPLICATES Boost_OPTIONAL_COMPONENTS)
+    else()
+        set(Boost_OPTIONAL_COMPONENTS "${optional_components}" CACHE STRING "Optional components of Boost to discovered or built")
+    endif()
+endif()
+
+if (NOT DEFINED Boost_FETCH_IF_MISSING)
+    set(Boost_FETCH_IF_MISSING 1)
+endif()
+
+include(${vg_cmake_kit_SOURCE_DIR}/modules/FindOrFetchBoost.cmake)

external/versions.cmake

@@ -1,15 +1,7 @@
 # for each dependency track both current and previous id (the variable for the latter must contain PREVIOUS)
 # to be able to auto-update them
 
-set(TA_TRACKED_VGCMAKEKIT_TAG d6746098e63deab4032309c4455bb084a17ff51a)
-
-# Boost explicitly downgraded to 1.59 from 1.68
-set(TA_TRACKED_BOOST_VERSION 1.59)
-set(TA_TRACKED_BOOST_PREVIOUS_VERSION 1.68)
-set(TA_INSTALL_BOOST_VERSION 1.70.0)
-set(TA_INSTALL_BOOST_PREVIOUS_VERSION 1.70.0)
-set(TA_INSTALL_BOOST_URL_HASH 882b48708d211a5f48e60b0124cf5863c1534cd544ecd0664bb534a4b5d506e9)
-set(TA_INSTALL_BOOST_PREVIOUS_URL_HASH 882b48708d211a5f48e60b0124cf5863c1534cd544ecd0664bb534a4b5d506e9)
+set(TA_TRACKED_VGCMAKEKIT_TAG 8713beb71ff6b7d4b1c758e9e1c7d814bd97b0af)
 
 # N.B. may need to update INSTALL.md manually with the CUDA-specific version
 set(TA_TRACKED_EIGEN_VERSION 3.3.5)
@@ -19,13 +11,13 @@ set(TA_INSTALL_EIGEN_PREVIOUS_VERSION 3.3.7)
 set(TA_INSTALL_EIGEN_URL_HASH SHA256=b4c198460eba6f28d34894e3a5710998818515104d6e74e5cc331ce31e46e626)
 set(TA_INSTALL_EIGEN_PREVIOUS_URL_HASH MD5=b9e98a200d2455f06db9c661c5610496)
 
-set(TA_TRACKED_MADNESS_TAG b1f1c39c497b86ab3ef4e560a686de63eb555cc4)
-set(TA_TRACKED_MADNESS_PREVIOUS_TAG cf3c98053453329f35b775c8b9f561301f6a997e)
+set(TA_TRACKED_MADNESS_TAG 39de6cb4d262b3df1f67b3c04a37a935564ca657)
+set(TA_TRACKED_MADNESS_PREVIOUS_TAG 51c2728d664c096d0ea39d3b9cbf2895d8d99439)
 set(TA_TRACKED_MADNESS_VERSION 0.10.1)
 set(TA_TRACKED_MADNESS_PREVIOUS_VERSION 0.10.1)
 
-set(TA_TRACKED_BTAS_TAG bf0c376d5cdd6f668174b2a4c67b19634d1c0da7)
-set(TA_TRACKED_BTAS_PREVIOUS_TAG 3c91f086090390930bba62c6512c4e74a5520e76)
+set(TA_TRACKED_BTAS_TAG 85eea7796651de1bcb4781b0081a352b32bf91d5)
+set(TA_TRACKED_BTAS_PREVIOUS_TAG bf0c376d5cdd6f668174b2a4c67b19634d1c0da7)
 
 set(TA_TRACKED_LIBRETT_TAG 6eed30d4dd2a5aa58840fe895dcffd80be7fbece)
 set(TA_TRACKED_LIBRETT_PREVIOUS_TAG 354e0ccee54aeb2f191c3ce2c617ebf437e49d83)

src/CMakeLists.txt

@@ -329,7 +329,7 @@ add_library(tiledarray ${TILEDARRAY_SOURCE_FILES} ${TILEDARRAY_HEADER_FILES})
 
   target_link_libraries(${targetname} PUBLIC ${TILEDARRAY_PRIVATE_LINK_LIBRARIES})
   target_link_libraries(${targetname} PUBLIC MADworld)
-  target_link_libraries(${targetname} PUBLIC Boost::boost)
+  target_link_libraries(${targetname} PUBLIC Boost::headers)
 
   # build all external deps before building tiledarray
   add_dependencies(${targetname} External-tiledarray)

src/TiledArray/tiled_range.h

@@ -277,6 +277,18 @@ class TiledRange {
     return result;
   }
 
+  /// Convert an element index to a tile index
+
+  /// \tparam Integer An integral type
+  /// \param index The element index to convert
+  /// \return The tile index that corresponds to the given element index
+  template <typename Integer,
+            typename = std::enable_if_t<std::is_integral_v<Integer>>>
+  typename range_type::index element_to_tile(
+      const std::initializer_list<Integer>& index) const {
+    return this->element_to_tile<std::initializer_list<Integer>>(index);
+  }
+
   /// The rank accessor
 
   /// \return the rank (=number of dimensions) of this object
@@ -316,14 +328,14 @@ class TiledRange {
             typename std::enable_if<madness::is_input_archive_v<
                 std::decay_t<Archive>>>::type* = nullptr>
   void serialize(Archive& ar) {
-    ar& range_& elements_range_& ranges_;
+    ar & range_ & elements_range_ & ranges_;
   }
 
   template <typename Archive,
             typename std::enable_if<madness::is_output_archive_v<
                 std::decay_t<Archive>>>::type* = nullptr>
   void serialize(Archive& ar) const {
-    ar& range_& elements_range_& ranges_;
+    ar & range_ & elements_range_ & ranges_;
   }
 
  private:

src/TiledArray/tiled_range1.h

@@ -27,8 +27,10 @@
 #include <TiledArray/type_traits.h>
 #include <TiledArray/utility.h>
 #include <madness/world/archive.h>
+
 #include <cassert>
 #include <initializer_list>
+#include <memory>
 #include <mutex>
 #include <vector>
 
@@ -56,8 +58,7 @@ class TiledRange1 {
   ///   assert(tr.elements_range() == (TiledRange1::range_type{0,0}));
   ///   assert(tr.begin() == tr.end());
   /// \endcode
-  TiledRange1()
-      : range_(0, 0), elements_range_(0, 0), tiles_ranges_(), elem2tile_() {}
+  TiledRange1() : range_(0, 0), elements_range_(0, 0) {}
 
   /// Constructs a range with the tile boundaries ("hashmarks") provided by
   /// the range [ \p first , \p last ).
@@ -66,8 +67,7 @@ class TiledRange1 {
   template <typename RandIter,
             typename std::enable_if<
                 detail::is_random_iterator<RandIter>::value>::type* = nullptr>
-  explicit TiledRange1(RandIter first, RandIter last)
-      : range_(), elements_range_(), tiles_ranges_(), elem2tile_() {
+  explicit TiledRange1(RandIter first, RandIter last) {
     init_tiles_(first, last, 0);
   }
 
@@ -227,7 +227,7 @@ class TiledRange1 {
   ///       across ALL TiledRange1 instances.
   const index1_type& element_to_tile(const index1_type& i) const {
     TA_ASSERT(includes(elements_range_, i));
-    if (elem2tile_.empty()) {
+    if (!elem2tile_) {
       init_elem2tile_();
     }
     return elem2tile_[i - elements_range_.first];
@@ -290,14 +290,14 @@ class TiledRange1 {
             typename std::enable_if<madness::is_input_archive_v<
                 std::decay_t<Archive>>>::type* = nullptr>
   void serialize(Archive& ar) {
-    ar& range_& elements_range_& tiles_ranges_& elem2tile_;
+    ar & range_ & elements_range_ & tiles_ranges_;
   }
 
   template <typename Archive,
             typename std::enable_if<madness::is_output_archive_v<
                 std::decay_t<Archive>>>::type* = nullptr>
   void serialize(Archive& ar) const {
-    ar& range_& elements_range_& tiles_ranges_& elem2tile_;
+    ar & range_ & elements_range_ & tiles_ranges_;
   }
 
  private:
@@ -345,19 +345,29 @@ class TiledRange1 {
   void init_elem2tile_() const {
     using TiledArray::extent;
     // check for 0 size range.
-    if (extent(elements_range_) == 0) return;
+    const auto n = extent(elements_range_);
+    if (n == 0) return;
 
     static std::mutex mtx;
     {
       std::lock_guard<std::mutex> lock(mtx);
-      if (elem2tile_.empty()) {
+      if (!elem2tile_) {
         // initialize elem2tile map
-        elem2tile_.resize(extent(elements_range_));
+        auto e2t =
+            // #if __cplusplus >= 202002L  ... still broken in Xcode 14
+            //             std::make_shared<index1_type[]>(n);
+            // #else
+            std::shared_ptr<index1_type[]>(
+                new index1_type[n], [](index1_type* ptr) { delete[] ptr; });
+        // #endif
         const auto end = extent(range_);
         for (index1_type t = 0; t < end; ++t)
           for (index1_type e = tiles_ranges_[t].first;
                e < tiles_ranges_[t].second; ++e)
-            elem2tile_[e - elements_range_.first] = t + range_.first;
+            e2t[e - elements_range_.first] = t + range_.first;
+        auto e2t_const = std::const_pointer_cast<const index1_type[]>(e2t);
+        // commit the changes
+        std::swap(elem2tile_, e2t_const);
       }
     }
   }
@@ -369,7 +379,7 @@ class TiledRange1 {
   range_type elements_range_;  ///< the range of element indices
   std::vector<range_type>
       tiles_ranges_;  ///< ranges of each tile (NO GAPS between tiles)
-  mutable std::vector<index1_type>
+  mutable std::shared_ptr<const index1_type[]>
       elem2tile_;  ///< maps element index to tile index (memoized data).
 
 };  // class TiledRange1