INSTALL.md

Installation Guide

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, 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
    • Boost.Locale
  • Range-V3, tag 0.12.0, if not found, SeQuant will download and build Range-V3
• optional:
  • for building coupled-cluster evaluation tests:
    • TiledArray, tag 3f6629db047417e814b75ad5069b7f4ce26428e7
  • for building stcc* example programs
    • Eigen, version 3

Configure

From the SeQuant source directory run the following command to configure the build harness:

• cmake -B build -S .

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.)
• CMAKE_INSTALL_PREFIX --- the installation path for SeQuant
• SEQUANT_MIMALLOC --- use 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