Installation Guide¶

Short Version¶

To build and install SeQuant, run the following commands in the source directory:

cmake -B build -S .
cmake --build build
cmake --build build --target install

Prerequisites¶

Mandatory¶

CMake 3.28 or later
C++20 compatible compiler
Boost 1.81 or later
Range-V3 0.12.0 or later
Eigen3 3.0 or later
libperm
polymorphic_variant
Utfcpp 4.0 or later
DTL 1.12 or later - only used for unit tests
CLI11 2.0 or later - only used for external interface
spdlog - only used for external interface
nlohmann::json 3.0 or later - only used for external interface

Note

SeQuant can download and build Boost if configured with Boost_FETCH_IF_MISSING=ON, but the use of Boost provided by the system package manager is recommended. The following non-header-only Boost libraries are required, hence Boost must be configured/built:

Boost.Regex
Boost.Locale

Optional¶

TiledArray - for building coupled-cluster evaluation tests

Note

If not found, SeQuant can download and build all dependencies other than CMake and the C++ compiler, provided git <https://git-scm.com/> is available on the system.

Useful CMake Variables¶

CMake Variable	Default	Description
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.).
CMAKE_INSTALL_PREFIX		The installation path for SeQuant.
SEQUANT_TESTS	BUILD_TESTING	Enables test targets, e.g. `check-sequant`.
SEQUANT_BTAS	OFF	SeQuant will look for (or build) BTAS tensor library <https://github.com/ValeevGroup/BTAS> and enable its use as an evaluation backend.
SEQUANT_TILEDARRAY	OFF	SeQuant will look for (or build) TiledArray tensor framework <https://github.com/ValeevGroup/TiledArray> and enable its use as an evaluation backend.
SEQUANT_MIMALLOC	OFF	Use mimalloc for fast memory allocation.
SEQUANT_BUILD_DOCS	OFF	Enables building of the documentation. See Documentation Guide for detailed information.
SEQUANT_PYTHON	OFF	Enables building of Python bindings.
SEQUANT_USE_SYSTEM_BOOST_HASH	ON	Use system Boost for hashing? Set to OFF to make hashing independent of Boost, thus value-portable
SEQUANT_IWYU	OFF	Whether to use the include-what-you-use tool (if found)
Boost_FETCH_IF_MISSING	OFF	If set to ON, SeQuant will download and build Boost if it is not found by `find_package(Boost ...)`; this is not recommended.
ENABLE_TBB	OFF	Enable TBB as an optional prerequisite for C++’s parallel STL
SEQUANT_CONTEXT_MANIPULATION_THREADSAFE	ON	If set to OFF the default context must be initialized and manipulated from single thread only (most users will want to do this).
SEQUANT_ASSERT_BEHAVIOR	`ABORT` in `Debug` mode, `IGNORE` otherwise	Controls how assertions within SeQuant’s code are handled. Valid options are `ABORT`, `THROW` and `IGNORE`. The latter disables assertions, whereas the former keep them active and either abort the program or throw an exception on violation respectively.

Configuring and Building¶

To configure and build SeQuant, you can use various CMake variables to customize the build process. These variables can be set using the -D flag when running the cmake command. For example:

cmake -B build -S . -D<VARIABLE_NAME>=<VALUE>

Now you can build SeQuant running the following command in the source directory:

cmake --build build -S .
cmake --build build --target check-sequant # for testing
cmake --build build --target install