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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](http://www.cmake.org/)
* 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](http://www.netlib.org/blas/) and [LAPACK](http://www.netlib.org/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](https://github.com/evaleev/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](https://github.com/ValeevGroup/tiledarray)
* TiledArray must be compiled manually, with support for [Elemental](http://libelemental.org/) (provide cmake option -DENABLE_ELEMENTAL=ON)
* [Eigen](http://eigen.tuxfamily.org/)
* 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](http://www.boost.org/)
* 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](http://www.psicode.org/)
* Psi3 is bundled in ./external/psi3.tar.gz and will be compiled if needed. Psi4 does not work with MPQC.
* [HDF5](http://www.hdfgroup.org/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, you can be list then by:
$ ```./configure -h```
Most relevant options/variables are:
* ```--prefix``` - the installation directory
* ```--debug``` - forces debug build
* ```CXX=xxxxx``` - the C++ compiler
* ```-DXXXXXX=YYYYYY``` - CMAKE option, passed directly to CMAKE command
Example configuration:
$ ```./configure '--prefix=/Users/evaleev/Development/workspace/install/mpqc-clang' '--debug' '-DMPQC_NEW_FEATURES=1' '--libint=yes' '--search=/Users/evaleev/Development/general/eigen3' 'CC=/opt/mpich-clang/bin/mpicc' 'CXX=/opt/mpich-clang/bin/mpic++' 'CXXFLAGS=-stdlib=libc++ -Wreorder' 'LDFLAGS=-L/opt/intel/mkl/lib -lmkl_rt -lpthread -lm' 'F77=/opt/local/bin/gfortran-mp-4.8' '-DPSI3=yes' '-DPYTHON=1' '-DPYTHON_EXECUTABLE=/usr/bin/python' '-DMPQC_CI=1' '-DTILEDARRAY_DIR=/Users/evaleev/Development/workspace/install/tiledarray-clang' '--unittest'```
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```
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