Merge remote-tracking branch 'upstream/master' into general-tensor-in…

…dices
ValeevGroup · Jun 25, 2024 · 5d1d12b · 5d1d12b
2 parents 1b591fa + 7f31851
commit 5d1d12b
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diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,9 +1,20 @@
 cmake_minimum_required(VERSION 3.15.0) # need list(PREPEND for toolchains
 
+# Preload versions/tags of all dependencies ====================================
+include(external/versions.cmake)
+
+###############################################################################
+# CMake defaults to address key pain points
+###############################################################################
+
+# safety net for dev workflow: accidental install will not affect FindOrFetch*
+if (NOT DEFINED CACHE{CMAKE_FIND_NO_INSTALL_PREFIX})
+    set(CMAKE_FIND_NO_INSTALL_PREFIX ON CACHE BOOL "Whether find_* commands will search CMAKE_INSTALL_PREFIX and CMAKE_STAGING_PREFIX; see https://cmake.org/cmake/help/latest/variable/CMAKE_FIND_NO_INSTALL_PREFIX.html#variable:CMAKE_FIND_NO_INSTALL_PREFIX")
+endif()
+
 ###############################################################################
 # Bring ValeevGroup cmake toolkit
 ###############################################################################
-include(external/versions.cmake)
 include(FetchContent)
 if (DEFINED PROJECT_BINARY_DIR)
     set(VG_CMAKE_KIT_PREFIX_DIR PROJECT_BINARY_DIR)
@@ -191,6 +202,8 @@ set(SeQuant_src
         SeQuant/core/eval_expr.cpp
         SeQuant/core/eval_expr.hpp
         SeQuant/core/eval_node.hpp
+        SeQuant/core/export/itf.cpp
+        SeQuant/core/export/itf.hpp
         SeQuant/core/expr.cpp
         SeQuant/core/expr.hpp
         SeQuant/core/expr_algorithm.hpp
@@ -199,6 +212,7 @@ set(SeQuant_src
         SeQuant/core/hugenholtz.hpp
         SeQuant/core/index.cpp
         SeQuant/core/index.hpp
+        SeQuant/core/index_space_registry.hpp
         SeQuant/core/interval.hpp
         SeQuant/core/latex.cpp
         SeQuant/core/latex.ipp
@@ -219,7 +233,6 @@ set(SeQuant_src
         SeQuant/core/rational.hpp
         SeQuant/core/runtime.cpp
         SeQuant/core/runtime.hpp
-        SeQuant/core/space.cpp
         SeQuant/core/space.hpp
         SeQuant/core/tag.hpp
         SeQuant/core/tensor.cpp
@@ -230,6 +243,7 @@ set(SeQuant_src
         SeQuant/core/tensor_network.hpp
         SeQuant/core/timer.hpp
         SeQuant/core/utility/context.hpp
+        SeQuant/core/utility/indices.hpp
         SeQuant/core/utility/macros.hpp
         SeQuant/core/utility/nodiscard.hpp
         SeQuant/core/utility/singleton.hpp
@@ -246,8 +260,6 @@ set(SeQuant_src
         SeQuant/domain/mbpt/context.cpp
         SeQuant/domain/mbpt/convention.cpp
         SeQuant/domain/mbpt/convention.hpp
-        SeQuant/domain/mbpt/mr.cpp
-        SeQuant/domain/mbpt/mr.hpp
         SeQuant/domain/mbpt/models/cc.cpp
         SeQuant/domain/mbpt/models/cc.hpp
         SeQuant/domain/mbpt/op.cpp
@@ -256,12 +268,7 @@ set(SeQuant_src
         SeQuant/domain/mbpt/rdm.hpp
         SeQuant/domain/mbpt/spin.cpp
         SeQuant/domain/mbpt/spin.hpp
-        SeQuant/domain/mbpt/sr.cpp
-        SeQuant/domain/mbpt/sr.hpp
-        SeQuant/domain/mbpt/vac_av.ipp
-        )
-set_source_files_properties(
-        SeQuant/domain/mbpt/op.cpp SeQuant/domain/mbpt/sr.cpp SeQuant/domain/mbpt/mr.cpp PROPERTIES SKIP_UNITY_BUILD_INCLUSION ON)
+        SeQuant/domain/mbpt/vac_av.ipp)
 
 ### optional prereqs
 if (SEQUANT_EVAL_TESTS)
@@ -381,16 +388,16 @@ if (Boost_BUILT_FROM_SOURCE AND TARGET build-boost-in-SeQuant)
 endif()
 
 if (SEQUANT_IWYU)
-	find_program(iwyu_path NAMES include-what-you-use iwyu)
-
-	if (iwyu_path)
-		set(iwyu_options_and_path
-			"${iwyu_path}"
-			-Xiwyu --cxx17ns
-			-Xiwyu --no_comments
-		)
-		set_property(TARGET SeQuant PROPERTY CXX_INCLUDE_WHAT_YOU_USE ${iwyu_options_and_path})
-	endif()
+    find_program(iwyu_path NAMES include-what-you-use iwyu)
+
+    if (iwyu_path)
+        set(iwyu_options_and_path
+            "${iwyu_path}"
+            -Xiwyu --cxx17ns
+            -Xiwyu --no_comments
+        )
+        set_property(TARGET SeQuant PROPERTY CXX_INCLUDE_WHAT_YOU_USE ${iwyu_options_and_path})
+    endif()
 endif()
 
 ### unit tests
@@ -428,6 +435,7 @@ if (BUILD_TESTING)
             tests/unit/test_string.cpp
             tests/unit/test_latex.cpp
             tests/unit/test_utilities.cpp
+            tests/unit/test_export.cpp
             )
 
     if (TARGET tiledarray)
@@ -474,7 +482,8 @@ if (BUILD_TESTING)
     add_executable(${example0} EXCLUDE_FROM_ALL
             examples/${example0}/${example0}.cpp)
     target_link_libraries(${example0} SeQuant)
-    set(${example0}_cmdline_args ";3 t std so;3 t csv so;3 lambda std so;3 lambda csv so;2 t std sf;2 t csv sf;2 lambda std sf;2 lambda csv sf")
+    # N.B. empty space, to appease foreach
+    set(${example0}_cmdline_args " ;3 t std so;3 t csv so;3 lambda std so;3 lambda csv so;2 t std sf;2 t csv sf;2 lambda std sf;2 lambda csv sf")
 
     if (TARGET Eigen3::Eigen)  # these examples require Eigen for full functionality
       # Single-Reference closed-shell Coupled-Cluster equation
@@ -539,9 +548,9 @@ if (BUILD_TESTING)
         target_link_libraries(${example7} SeQuant)
     endif (BTAS_SOURCE_DIR)
 
-
-    foreach (i RANGE 8 11)
-      math(EXPR s "${i} - 7") # map 8..11 -> 1..4
+    set(lastexample 13)
+    foreach (i RANGE 8 ${lastexample})
+      math(EXPR s "${i} - 7") # map 8..13 -> 1..6
       set(example${i} synopsis${s})
       add_executable(${example${i}} EXCLUDE_FROM_ALL
               examples/synopsis/${example${i}}.cpp)
@@ -554,18 +563,17 @@ if (BUILD_TESTING)
     target_link_libraries(${example12} SeQuant)
 
     # add tests for running examples
-    set(lastexample 12)
     foreach (i RANGE ${lastexample})
         if (TARGET ${example${i}})
             add_dependencies(examples-sequant ${example${i}})
             add_test(sequant/example/${example${i}}/build "${CMAKE_COMMAND}"
                     --build ${CMAKE_BINARY_DIR} --target ${example${i}})
             if (NOT DEFINED ${example${i}}_cmdline_args)
-                set(${example${i}}_cmdline_args "")
+                set(${example${i}}_cmdline_args " ") # N.B. empty space, to appease foreach
             endif()
             set(${example${i}}_run_counter 0)
             foreach (args ${${example${i}}_cmdline_args})
-                string(REPLACE " " ";" args ${args})
+                string(REPLACE " " ";" args "${args}")
                 add_test(NAME sequant/example/${example${i}}/run/${${example${i}}_run_counter}
                          COMMAND ${example${i}} ${args}
                          WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/examples)

diff --git a/INSTALL.md b/INSTALL.md
@@ -1,11 +1,16 @@
 SeQuant: installation guide
 ===========================
 
-prerequisites:
+## TL;DR
+While in the SeQuant source directory:
+* `cmake -B build -S .`
+* `cmake --build build --target check-sequant`
+
+## Prerequisites
   * mandatory:
     * CMake 3.15 or later
     * a C++17 compiler
-    * [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](https://www.boost.org/), version 1.81 or higher. *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*
@@ -15,14 +20,24 @@ prerequisites:
     * for building `stcc*` example programs
         * [Eigen](http://eigen.tuxfamily.org/), version 3
 
-for the impatient (from the top of the SeQuant source directory):
-  * `cmake -B build -S .`
-  * `cmake --build build --target check-sequant`
+## Configure
+
+From the SeQuant source directory run the following command to configure the build harness:
+* `cmake -B build -S .`
 
-useful CMake variables:
+### Useful CMake variables
   * [`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.)
+  * [`CMAKE_INSTALL_PREFIX`](https://cmake.org/cmake/help/latest/variable/CMAKE_INSTALL_PREFIX.html) --- the installation path for SeQuant
   * `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)
+  * `SEQUANT_PYTHON` --- enables building of Pythin bindings
   * `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]
+
+## Build
+
+To build, test, and install SeQuant, run the following commands:
+* `cmake --build build`
+* (optional) `cmake --build build --target check-sequant`
+* `cmake --build build --target install`