File: INSTALL.md

package info (click to toggle)
mpqc3 0.0~git20170114-4.1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye, buster, sid
  • size: 148,800 kB
  • sloc: cpp: 545,687; ansic: 13,220; perl: 5,065; fortran: 1,990; lisp: 1,269; python: 717; yacc: 392; sh: 304; f90: 238; lex: 184; xml: 182; makefile: 114
file content (107 lines) | stat: -rw-r--r-- 4,797 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
# 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```