Merge branch 'master' of https://github.com/ValeevGroup/SeQuant into …

…general-tensor-indices

INSTALL.md

@@ -5,7 +5,7 @@ prerequisites:
   * mandatory:
     * CMake 3.15 or later
     * a C++17 compiler
-    * [Boost](https://www.boost.org/), version 1.67 or higher (N.B. critical bugs make the following versions unusable: 1.70, 1.77, 1.78); the following non-header-only Boost libraries are required:
+    * [Boost](https://www.boost.org/), version 1.81 or higher (N.B. older compilers _may_ work with older Boost releases). *SeQuant can download and build Boost if configured with `Boost_FETCH_IF_MISSING=ON`, but this is not recommended.* The following non-header-only Boost libraries are required, hence Boost must be configured/built:
       - [Boost.Regex](https://www.boost.org/doc/libs/master/libs/regex/doc/html/index.html)
       - [Boost.Locale](https://www.boost.org/doc/libs/master/libs/locale/doc/html/index.html)
     * [Range-V3](https://github.com/ericniebler/range-v3.git), tag 0.12.0, *if not found, SeQuant will download and build Range-V3*
@@ -20,8 +20,9 @@ for the impatient (from the top of the SeQuant source directory):
   * `cmake --build build --target check-sequant`
 
 useful CMake variables:
-  * `BUILD_TESTING` --- enables unit tests targets, e.g. `check-sequant` [default=ON]
-  * `CMAKE_CXX_COMPILER` --- specifies the C++ compiler to use
-  * `CMAKE_PREFIX_PATH` --- this semicolon-separated list specifies search paths for dependencies (Boost, Range-V3, etc.)
+  * [`BUILD_TESTING`](https://cmake.org/cmake/help/latest/module/CTest.html) --- enables unit tests targets, e.g. `check-sequant` [default=ON]
+  * [`CMAKE_CXX_COMPILER`](https://cmake.org/cmake/help/latest/variable/CMAKE_LANG_COMPILER.html#variable:CMAKE_%3CLANG%3E_COMPILER) --- specifies the C++ compiler to use
+  * [`CMAKE_PREFIX_PATH`](https://cmake.org/cmake/help/latest/variable/CMAKE_PREFIX_PATH.html) --- this semicolon-separated list specifies search paths for dependencies (Boost, Range-V3, etc.)
   * `SEQUANT_MIMALLOC` --- use [mimalloc](https://github.com/microsoft/mimalloc) for fast memory allocation
   * `SEQUANT_EVAL_TRACE` --- enables tracing of expression interpretation; especially useful in combination with TiledArray's memory tracing mechanism (configure TiledArray with `TA_TENSOR_MEM_PROFILE=ON` to enable that)
+  * `Boost_FETCH_IF_MISSING` --- if set to `ON`, SeQuant will download and build Boost if it is not found by `find_package(Boost ...)`; this is not recommended. [default=OFF]

SeQuant/core/hash.hpp

@@ -14,6 +14,10 @@ namespace sequant_boost = boost;
 #include <SeQuant/external/boost/container_hash/hash.hpp>
 #endif
 
+#if SEQUANT_BOOST_VERSION < 108100
+#error "SeQuant requires Boost 1.81 or later for hashing"
+#endif
+
 #include "meta.hpp"
 
 namespace sequant {
@@ -27,17 +31,7 @@ enum class Impl { BoostPre181 = 1, Boost181OrLater = 2 };
 
 /// @return the version of hashing used by SeQuant, depends on the version of
 /// Boost
-constexpr hash::Impl hash_version() {
-#ifdef SEQUANT_USE_SYSTEM_BOOST_HASH
-#if SEQUANT_BOOST_VERSION < 108100
-  return hash::Impl::BoostPre181;
-#else
-  return hash::Impl::Boost181OrLater;
-#endif
-#else
-  return hash::Impl::Boost181OrLater;
-#endif
-}
+constexpr hash::Impl hash_version() { return hash::Impl::Boost181OrLater; }
 
 namespace detail {
 template <typename T, typename Enabler = void>
@@ -116,45 +110,7 @@ template <class T>
 inline void combine(std::size_t& seed, T const& v) {
   _<T> hasher;
 
-#ifdef SEQUANT_USE_SYSTEM_BOOST_HASH
-#if SEQUANT_BOOST_VERSION >= 108100
-  boost::hash_combine(seed, hasher(v));
-#else  // older boost workarounds
-  // in boost 1.78 hash_combine_impl implementation changed
-  // https://github.com/boostorg/container_hash/commit/21f2b5e1db1a118c83a3690055c110d0f5637da3
-  // probably no longer need these acrobatics
-  if constexpr (sizeof(std::size_t) == sizeof(boost::uint32_t) &&
-                sizeof(decltype(hasher(v))) == sizeof(boost::uint32_t)) {
-    const boost::uint32_t value = hasher(v);
-#if SEQUANT_BOOST_VERSION >= 107800
-    seed = boost::hash_detail::hash_combine_impl<32>::fn(
-        static_cast<boost::uint32_t>(seed), value);
-#else
-    // N.B. seed passed by reference
-    boost::hash_detail::hash_combine_impl(
-        reinterpret_cast<boost::uint32_t&>(seed), value);
-#endif
-    return;
-  } else if constexpr (sizeof(std::size_t) == sizeof(boost::uint64_t) &&
-                       sizeof(decltype(hasher(v))) == sizeof(boost::uint64_t)) {
-    const boost::uint64_t value = hasher(v);
-
-#if SEQUANT_BOOST_VERSION >= 107800
-    seed = boost::hash_detail::hash_combine_impl<64>::fn(
-        static_cast<boost::uint64_t>(seed), value);
-#else
-    // N.B. seed passed by reference
-    boost::hash_detail::hash_combine_impl(
-        reinterpret_cast<boost::uint64_t&>(seed), value);
-#endif
-    return;
-  } else {
-    seed ^= hasher(v) + 0x9e3779b9 + (seed << 6) + (seed >> 2);
-  }
-#endif  // older boost workarounds
-#else   // !defined(SEQUANT_USE_SYSTEM_BOOST_HASH)
   sequant_boost::hash_combine(seed, hasher(v));
-#endif
 
   //  assert(seed == seed_ref);
 }

SeQuant/domain/eval/eval.hpp

@@ -32,7 +32,7 @@ void log_eval(Args const&... args) noexcept {
 #endif
 }
 
-void log_cache_access(size_t key, CacheManager const& cm) {
+[[maybe_unused]] void log_cache_access(size_t key, CacheManager const& cm) {
 #ifdef SEQUANT_EVAL_TRACE
   auto& l = Logger::get_instance();
   if (l.log_level_eval > 0) {
@@ -50,7 +50,7 @@ void log_cache_access(size_t key, CacheManager const& cm) {
 #endif
 }
 
-void log_cache_store(size_t key, CacheManager const& cm) {
+[[maybe_unused]] void log_cache_store(size_t key, CacheManager const& cm) {
 #ifdef SEQUANT_EVAL_TRACE
   auto& l = Logger::get_instance();
   if (l.log_level_eval > 0) {

SeQuant/domain/eval/eval_result.hpp

@@ -487,7 +487,7 @@ inline void log_constant(Args const&... args) noexcept {
 void log_ta_tensor_host_memory_use(madness::World& world,
                                    std::string_view label = "");
 
-struct EvalResult;
+class EvalResult;
 
 using ERPtr = std::shared_ptr<EvalResult>;
 

tests/unit/test_mbpt.cpp

@@ -281,30 +281,18 @@ TEST_CASE("NBodyOp", "[mbpt]") {
 
     auto t = t1 + t2;
 
-    if constexpr (hash_version() == hash::Impl::BoostPre181) {
-      REQUIRE(
-          to_latex(simplify(f * t * t)) ==
-          to_latex(f * t1 * t1 + f * t2 * t2 + ex<Constant>(2) * f * t1 * t2));
-    } else {
-      //      std::wcout << "to_latex(simplify(f * t * t)): "
-      //                 << to_latex(simplify(f * t * t)) << std::endl;
-      REQUIRE(
-          to_latex(simplify(f * t * t)) ==
-          to_latex(ex<Constant>(2) * f * t1 * t2 + f * t2 * t2 + f * t1 * t1));
-    }
-
-    if constexpr (hash_version() == hash::Impl::BoostPre181) {
-      REQUIRE(to_latex(simplify(f * t * t * t)) ==
-              to_latex(ex<Constant>(3) * f * t1 * t2 * t2 + f * t2 * t2 * t2 +
-                       ex<Constant>(3) * f * t1 * t1 * t2 + f * t1 * t1 * t1));
-    } else {
-      //      std::wcout << "to_latex(simplify(f * t * t * t): "
-      //                 << to_latex(simplify(f * t * t * t)) << std::endl;
-      REQUIRE(to_latex(simplify(f * t * t * t)) ==
-              to_latex(f * t2 * t2 * t2 + f * t1 * t1 * t1 +
-                       ex<Constant>(3) * f * t1 * t1 * t2 +
-                       ex<Constant>(3) * f * t1 * t2 * t2));
-    }
+    //      std::wcout << "to_latex(simplify(f * t * t)): "
+    //                 << to_latex(simplify(f * t * t)) << std::endl;
+    REQUIRE(
+        to_latex(simplify(f * t * t)) ==
+        to_latex(ex<Constant>(2) * f * t1 * t2 + f * t2 * t2 + f * t1 * t1));
+
+    //      std::wcout << "to_latex(simplify(f * t * t * t): "
+    //                 << to_latex(simplify(f * t * t * t)) << std::endl;
+    REQUIRE(to_latex(simplify(f * t * t * t)) ==
+            to_latex(f * t2 * t2 * t2 + f * t1 * t1 * t1 +
+                     ex<Constant>(3) * f * t1 * t1 * t2 +
+                     ex<Constant>(3) * f * t1 * t2 * t2));
 
   }  // SECTION("canonicalize")