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INSTALL.md

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Description

This file describes how to compile MPQC.

Want docs only?

To generate documentation without compiling the package do this in the source directory:
$ bin/build_docs.sh
Then open doc/html/index.html in a web browser.

Prerequisites

MPQC is a complex piece of software and can be customized extensively. For example, to use MPQC on a parallel machine an MPI library (see below) may be needed. While the basic subset of MPQC features will work on all platforms, advanced features of MPQC will require additional prerequisites.

Basic prerequisites

To compile even a bare-bones MPQC these prerequisites are needed.

  • CMake
    • CMake 2.8.8 or above is required. If no CMake is found in path, one will be downloaded and built in ./CMake when first running ./configure.
    • Running
      $ ./configure cmake
      will force building and using CMake in ./cmake directory
  • Standard development tools; most of these should be available on any modern Unix-like system (Linux or OS X)
    • GNU Make
    • C/C++ and Fortran compilers
    • (optional) Message Passing Interface
    • (optional) POSIX Threads (Pthreads)
    • (optional) perl
    • (optional) python
  • BLAS and LAPACK
    • It is preferable to use a vendor-provided optimized copy of BLAS+LAPACK, such as Intel Math Kernel Library (MKL) or Apple's Accelerate framework. A reference copy of BLAS+LAPACK will be downloaded and built only if not found on the system.

Advanced prerequisites (optional)

More advanced features of MPQC that appeared for the first time in MPQC verion 3 require additional prerequisites. We recommend that all of them are compiled with the same version of the C++ compiler as used to compile MPQC.

  • C++ compiler that supports the C++11 standard; the most recent versions of gcc, clang, and icc are recommended.
  • Libint, version 2.1.0(beta) or later
    • Libint is bundled in ./external/libint*.tgz and will be built if requested. NOTE you may require custom version of Libint for some functionaility, such as interfacing with GAMESS.
  • TiledArray
    • TiledArray must be compiled manually, with support for Elemental
  • Eigen
    • A recent version is bundled in ./external/eigen.tar.gz; it will be unpacked if needed (this library is headers-only and does not need to be compiled).
  • Boost
    • A recent version is bundled in ./external/boost*.tar.bz2; it will be built regardless of whether there is one is installed, since Boost depends heavily on compiler.
  • Psi3
    • Psi3 is bundled in ./external/psi3.tar.gz and will be compiled if needed. Psi4 does not work with MPQC.
  • HDF5
    • will be downloaded and built only if not found on the system.

Build

First, try
$ ./configure
$ make

If it works - great!

If the build fails, try to disable new features which rely on C++11 features and external packages:
$ ./configure -DMPQC_NEW_FEATURES=OFF

Several configure options are available:
$ ./configure -h

Most relevant options/variables are:

  • --prefix - the installation directory
  • --debug - forces debug build
  • CXX - the C++ compiler
  • -D - passed directly to CMAKE command

The MPQC can either be built in source or in a build directory, e.g.
$ mdkir build
$ cd build
$ ../configure
$ make

Validate

For basic validation of MPQC do this:
$ make check0

For a thorougher validation of MPQC do this:
$ make check1

For the most thorough validation of MPQC do this:
$ make check2

To install MPQC (program, libraries, and header files):
$ make install

Documentation (optional)

To build and install programmer's documentation for MPQC:
$ cd doc
$ make html install