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<span class="target" id="sec-installfilepage"></span><div class="section" id="installation-instructions-for-psi4">
<h1>Installation Instructions for PSI4<a class="headerlink" href="#installation-instructions-for-psi4" title="Permalink to this headline">¶</a></h1>
<ul class="simple">
<li><a class="reference internal" href="#sec-install-i"><span>I. Compilation Prerequisites</span></a></li>
<li><a class="reference internal" href="#sec-install-ii"><span>II. Brief Summary of Configuration, Compilation, and Installation</span></a></li>
<li><a class="reference internal" href="#sec-install-iii"><span>III. Detailed Installation Instructions</span></a></li>
<li><a class="reference internal" href="#sec-install-iv"><span>IV. Recommendations for BLAS and LAPACK libraries</span></a></li>
<li><a class="reference internal" href="#sec-install-v"><span>V. Miscellaneous architecture-specific notes</span></a></li>
<li><a class="reference internal" href="#sec-install-vi"><span>VI. Common Problems with PSI Compilation</span></a></li>
</ul>
<div class="section" id="i-compilation-prerequisites">
<span id="sec-install-i"></span><h2>I. Compilation Prerequisites<a class="headerlink" href="#i-compilation-prerequisites" title="Permalink to this headline">¶</a></h2>
<ul>
<li><p class="first">C++ Compiler</p>
</li>
<li><p class="first">F77 Compiler (the F95 compiler, gfortran, with gcc-4.X will work)</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The F77 compiler is only used to determine the symbol-naming
convention of and some system routines for the BLAS and LAPACK libraries
on a few architectures. It is optional in a few cases (e.g. Mac OS X
systems).</p>
</div>
</li>
<li><p class="first">Optimized BLAS library (preferably NOT one supplied by a standard
Linux distribution; see recommendations at <a class="reference internal" href="#sec-install-iv"><span>Section IV</span></a> below)</p>
</li>
<li><p class="first">Optimized LAPACK library (preferably NOT one supplied by a standard
Linux distribution; see recommendations at <a class="reference internal" href="#sec-install-iv"><span>Section IV</span></a> below)</p>
</li>
<li><p class="first">POSIX threads (Pthreads) library (optional)</p>
</li>
<li><p class="first">Python interpreter (2.6 or higher; psi4 is Python3 compatible)</p>
</li>
<li><p class="first">Python developer libraries corresponding to your interpreter.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">To check to see if you have the Python developer libraries
installed look for the Python config program. If your Python interpreter
is named <code class="docutils literal"><span class="pre">python</span></code> look for the config program <code class="docutils literal"><span class="pre">python-config</span></code>,
likewise if your interpreter is <code class="docutils literal"><span class="pre">python2.6</span></code>, the config program is
<code class="docutils literal"><span class="pre">python2.6-config</span></code>. If you cannot find the config program the
developer libraries will not be detected and the PSI4 configure script
will fail. The library is called <code class="docutils literal"><span class="pre">python-devel</span></code> for Fedora and
<code class="docutils literal"><span class="pre">python-dev</span></code> for Ubuntu.</p>
</div>
</li>
<li><p class="first">GNU utilities: (see <a class="reference external" href="http://www.gnu.org">http://www.gnu.org</a>)</p>
<ul>
<li><p class="first">make</p>
</li>
<li><p class="first">autoconf (version 2.52 or higher)</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">autoconf is only needed for special
architectures or to compile the development branch.</p>
</div>
</li>
<li><p class="first">aclocal</p>
</li>
<li><p class="first">fileutils (esp. install)</p>
</li>
</ul>
</li>
<li><p class="first">For documentation: (available pre-built off <a class="reference external" href="http://www.psicode.org">http://www.psicode.org</a>)</p>
<ul class="simple">
<li>latex</li>
<li>sphinx (version 1.1 or higher)</li>
<li>dvipng (for latex math in html)</li>
</ul>
</li>
</ul>
<p>For Ubuntu users, you will need the following packages installed:
gfortran [for linking to BLAS/LAPACK], g++, autoconf, python-dev</p>
</div>
<div class="section" id="ii-brief-summary-of-configuration-compilation-and-installation">
<span id="sec-install-ii"></span><h2>II. Brief Summary of Configuration, Compilation, and Installation<a class="headerlink" href="#ii-brief-summary-of-configuration-compilation-and-installation" title="Permalink to this headline">¶</a></h2>
<p>This section outlines the main steps of configuring, compiling, and
installing PSI. More detail is given below in <a class="reference internal" href="#sec-install-iii"><span>Section III</span></a>.</p>
<ol class="upperalpha">
<li><p class="first">Autoconf</p>
<ol class="arabic">
<li><p class="first">For unusual architectures (or for developers working in the development
branch), one needs to first run autoconf to generate
the file “configure” in the top-level psi4 directory. For most Linux
and Mac compilations, this should not be necessary because the configure
file provided with PSI4 should be sufficient. To replace the general
configure file with one specific to your architecture, in the top-level
psi4 directory, run autoconf:</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">autoconf</span>
</pre></div>
</div>
</li>
<li><p class="first">Distributed-parallel compilation.</p>
<p>Not recommended at this time except for developers. Shared-memory
parallelization is already enabled by default in the standard
compilation.</p>
<p>Distributed-parallel versions of PSI4 require madness. If you select
mpicxx as the compiler, the distributed-parallel version (including
madness) will compile. For distributed-parallel compilation, you must
run the following command in the madness directory, otherwise the PSI4
configure script will fail (autoreconf is provided by package autoconf,
but it calls another program provided by libtool, so that package must
also be installed):</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">cd</span> <span class="n">madness</span>
<span class="gp">>>> </span><span class="n">autoreconf</span>
<span class="gp">>>> </span><span class="n">cd</span> <span class="o">..</span>
</pre></div>
</div>
</li>
</ol>
</li>
<li><p class="first">Configuration and Compilation</p>
<p>Make an object directory in which you can compile the code</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">mkdir</span> <span class="n">obj</span>
</pre></div>
</div>
<p>Next you need to configure the code. Find a configuration
<a class="reference internal" href="#sec-install-iii-1-configurelines"><span>option line</span></a> or combination of
configuration options at <a class="reference internal" href="#sec-install-iii-1-a"><span>Section III(1)A</span></a>.</p>
<ul>
<li><p class="first">Either, use the line directly:</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">cd</span> <span class="n">obj</span>
<span class="gp">>>> </span><span class="o">../</span><span class="n">configure</span> <span class="p">[</span><span class="n">your</span> <span class="n">compilation</span> <span class="n">configuration</span> <span class="n">options</span> <span class="n">here</span><span class="p">]</span>
</pre></div>
</div>
</li>
<li><p class="first">or, save your configuration options for a future compilation.
In the top-level psi4 directory, create a file like “do-configure” with
the configure command and options on one line.</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">vi</span> <span class="n">do</span><span class="o">-</span><span class="n">configure</span>
<span class="go">../configure [your compilation configuration options here]</span>
<span class="gp">>>> </span><span class="n">chmod</span> <span class="n">u</span><span class="o">+</span><span class="n">x</span> <span class="n">do</span><span class="o">-</span><span class="n">configure</span>
<span class="gp">>>> </span><span class="n">cd</span> <span class="n">obj</span>
<span class="gp">>>> </span><span class="o">../</span><span class="n">do</span><span class="o">-</span><span class="n">configure</span>
</pre></div>
</div>
</li>
</ul>
<p>Compile the code, run the tests, and (if tests pass) install it.</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">make</span>
<span class="gp">>>> </span><span class="n">make</span> <span class="n">tests</span>
<span class="gp">>>> </span><span class="n">make</span> <span class="n">install</span>
</pre></div>
</div>
</li>
</ol>
<p>That’s it! The details about final user configuration are given below in
<a class="reference internal" href="#sec-install-iii-7"><span>Section III(7)</span></a>. If something goes wrong,
check <a class="reference internal" href="#sec-install-vi"><span>Section VI</span></a> about common compilation problems.</p>
</div>
<div class="section" id="iii-detailed-installation-instructions">
<span id="sec-install-iii"></span><h2>III. Detailed Installation Instructions<a class="headerlink" href="#iii-detailed-installation-instructions" title="Permalink to this headline">¶</a></h2>
<p>This section provides a more detailed explanation of the procedure for
compiling and installing the PSI4 package.</p>
<ul>
<li><p class="first">Step 1: Configuration</p>
<ol class="upperalpha">
<li><p class="first">General Information about Configuration</p>
<p>First, we recommend that you choose for the top-level psi4 source
directory something other than <code class="docutils literal"><span class="pre">/usr/local/psi</span></code>; <code class="docutils literal"><span class="pre">$HOME/psi4</span></code> or
<code class="docutils literal"><span class="pre">/usr/local/src/psi4</span></code> are convenient choices. Next, in the top-level psi4
source directory you’ve chosen, first run autoconf to generate the configure
script from configure.ac. It is best to keep the source code separate
from the compilation area, so you must first choose a subdirectory for
compilation of the codes. A simple option is <code class="docutils literal"><span class="pre">psi4/objdir</span></code>, which should
work for most environments. However, if you need executables for several
architectures, you should choose more meaningful subdirectory names.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The compilation directory will be referred to as $objdir for the
remainder of these instructions.</p>
</div>
<p>In $objdir, run the configure script found in the PSI4 top-level source
directory. This script will scan your system to locate certain libraries,
header files, etc. needed for complete compilation. The script accepts a
number of options, all of which are listed above. The most important of
these is the <code class="docutils literal"><span class="pre">--prefix</span></code> option, which selects the installation directory for
the executables, the libraries, header files, basis set data, and other
administrative files. The default <code class="docutils literal"><span class="pre">--prefix</span></code> is <code class="docutils literal"><span class="pre">/usr/local/psi</span></code>.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The configure script’s <code class="docutils literal"><span class="pre">--prefix</span></code> directory will be referred to as
$prefix for the remainder of these instructions.</p>
</div>
<p id="sec-install-iii-1-a">Besides <code class="docutils literal"><span class="pre">--prefix</span></code>, PSI often needs a few additional options for the
configure script. To make it easy to recompile later (especially if
you’re a developer), it can be convenient (but not necessary) to to put
the configure options in a small executable file, so you can re-do the
configuration later very easily. Let us assume that we will be putting
the configure options in a file named do-configure, in the top-level
psi4 directory (we’ll keep it up there instead of down in the compilation
directory $objdir, so that if we delete the compilation directory later,
we’ll still have the do-configure file). All configure options must be
on one line in the do-configure script.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The configure options below are for the most common architectures and
compilers. The developers would appreciate it if you would share any special
configuration options that might be needed for less commonly encountered
situations.</p>
</div>
<p>For g++, if you have BLAS and LAPACK in standard locations (like <code class="docutils literal"><span class="pre">/usr/lib64</span></code>),
configuration is very easy. Pick one of the following scenarios, and place the
text given in the psi4/do-configure file (all on one long line). Replace the
text after prefix with whatever directory you want to use for your
installation directory.</p>
<ul id="sec-install-iii-1-configurelines">
<li><p class="first">Intel compiler with MKL math library [highly recommended; if you don’t use
this, then at least make sure you have a threaded BLAS (see BLAS
recommendations at <a class="reference internal" href="#sec-install-iv"><span>Section IV</span></a> below)]</p>
<div class="highlight-python"><div class="highlight"><pre>../configure --prefix=/usr/local/psi4 --with-blas='-mkl' --with-cc=icc --with-cxx=icpc --with-fc=ifort --with-opt='-O2 -static -no-prec-div' --with-incdirs=-mkl
</pre></div>
</div>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">It’s <code class="docutils literal"><span class="pre">-mkl</span></code>, not <code class="docutils literal"><span class="pre">-lmkl</span></code>.</p>
</div>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">A few users have reported errors with MKL 10. Use at
least version 11.</p>
</div>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p>There seems to be a problem with icpc 12.0.2 and possibly earlier
12.0 versions, giving an error like:</p>
<div class="highlight-python"><div class="highlight"><pre>error: identifier "__is_trivial" is undefined.
</pre></div>
</div>
<p class="last">Use at least version 12.0.4.</p>
</div>
</li>
<li><p class="first">Gnu compiler with ACML math library (better than MKL for AMD processors)</p>
<div class="highlight-python"><div class="highlight"><pre>../configure --prefix=/usr/local/psi4 --with-cc=gcc --with-cxx=g++ --with-fc=gfortran --with-opt=-O2 --with-blas="-L/opt/acml5.2.0/gfortran64_mp/lib -lacml_mp" --with-lapack="-L/opt/acml5.2.0/gfortran64_mp/lib -lacml_mp"
</pre></div>
</div>
</li>
<li><p class="first">g++, optimized</p>
<div class="highlight-python"><div class="highlight"><pre>../configure --prefix=/usr/local/psi4
</pre></div>
</div>
</li>
<li><p class="first">g++, for debugging</p>
<div class="highlight-python"><div class="highlight"><pre>../configure --prefix=/usr/local/psi4 --without-opt --with-debug
</pre></div>
</div>
</li>
<li><p class="first">Compiling for Mac</p>
<p>PSI4 has been compiled on OS X 10.7 (Lion) and 10.8 (Mountain Lion).
To get the compilers needed, it’s easiest to install Xcode.
However, Xcode does not provide a Fortran compiler. Although
Fortran compilers are not needed to compile Psi, a broken one can
prevent Psi from configuring properly. Do not download the latest
version of GFortran from the HPC website; this is unlikely to be
compatible with your version of GCC. Instead, you should run <code class="docutils literal"><span class="pre">gcc</span>
<span class="pre">-v</span></code> to find out what version of GCC you’re using, and then
download the corresponding GFortran from
<a class="reference external" href="http://r.research.att.com/tools/">http://r.research.att.com/tools/</a>. If you configure Psi on a Mac
without any Fortran compiler it will set itself up correctly, so
this is only necessary if you want a Fortran compiler for other
purposes. You can configure Psi by adding something like</p>
<div class="highlight-python"><div class="highlight"><pre>../configure --with-plugins
</pre></div>
</div>
<p>to the do-configure script. If you want to use the new LLVM compilers that
ship with Xcode 4 (they compile quicker than GCC), use</p>
<div class="highlight-python"><div class="highlight"><pre>../configure --with-plugins --with-cxx=llvm-g++
</pre></div>
</div>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p>If you still happen to encounter an error like:</p>
<div class="highlight-python"><div class="highlight"><pre>checking Fortran symbols... giving up
configure: error: could not determine fortran symbol names
</pre></div>
</div>
<p>adding the following tag to your configure may help</p>
<div class="last highlight-python"><div class="highlight"><pre>--with-f77symbol=lcu
</pre></div>
</div>
</div>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p>An error like the one below has been seen
when inadvertantly linking to 32-bit libraries</p>
<div class="last highlight-python"><div class="highlight"><pre>Undefined symbols:
"_omp_get_num_threads", referenced from:
__ZN3psi5dfmp26UDFMP28form_AiaEv.omp_fn.4 in libPSI_dfmp2.a(mp2.o)
...
</pre></div>
</div>
</div>
</li>
</ul>
</li>
<li><p class="first">List of Specific Configuration Options</p>
<p>The example configuration options in the previous subsection are usually
sufficient. However, if not, you may need to make use of one or more
of the following options to the configure script:</p>
<ul>
<li><p class="first"><code class="docutils literal"><span class="pre">--prefix=directory</span></code> — Use this option if you wish to install the
PSI4 package somewhere other than the default directory, <code class="docutils literal"><span class="pre">/usr/local/psi</span></code>.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-cxx=compiler</span></code> — Use this option to specify a C++ compiler.
One should use compilers that generate reentrant code, if possible.
The default search order for compilers is: xlC_r (AIX only), g++, c++,
icpc, cxx.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-fc=compiler</span></code> — Use this option to specify a Fortran-77 compiler,
which is used to determine linking coventions for BLAS and LAPACK libraries
and to provide system routines for those libraries. Note that no fortran
compiler is necessary on Mac OS X systems (see below). The default search
order for compilers is: xlf_r (AIX only), gfortran, g77, ifort, f77, f2c.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-f77symbol=value</span></code> — This option allows manual assignment of the
FORTRAN77 symbol convention, which is necessary for C programs to link
Fortran-interface libraries such as BLAS and LAPACK. This option should
only be used by experts and even then should almost never be necessary.
Allowed values are:</p>
<ul class="simple">
<li>lc : lower-case</li>
<li>lcu : lower-case with underscore (default)</li>
<li>uc : upper-case</li>
<li>ucu : upper-case with underscore</li>
</ul>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-ld=linker</span></code> — Use this option to specify a linker. The
default is ‘ld’.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-ar=archiver</span></code> — Use this option to specify an archiver. The
default is to look for ‘ar’ automatically.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-ar-flags=flags</span></code> — Use this option to specify additional archiver
flags. The default is ‘r’.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-incdirs=directories</span></code> — Use this option to specify extra
directories where to look for header files. Directories should be specified
prepended by <code class="docutils literal"><span class="pre">-I</span></code>, i.e. <code class="docutils literal"><span class="pre">-Idir1</span> <span class="pre">-Idir2</span></code>, etc. If several directories are
specified, enclose the list with single right-quotes, e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-incdirs='-I/usr/local/include -I/home/psi4/include'
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-libs=libraries</span></code> — Use this option to specify extra
libraries which should be used during linking. Libraries should be
specified by their full names or in the usual <code class="docutils literal"><span class="pre">-l</span></code> notation, e.g.
<code class="docutils literal"><span class="pre">-lm</span> <span class="pre">/usr/lib/libm.a</span></code>. If several libraries are specified, enclose
the list with single right-quotes, e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-libs='-libm -lgcc_s'
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-libdirs=directories</span></code> — Use this option to specify extra
directories where to look for libraries. Directories should be specified
prepended by <code class="docutils literal"><span class="pre">-L</span></code>, e.g., <code class="docutils literal"><span class="pre">-Ldir1</span> <span class="pre">-Ldir2</span></code>. If several directories are
specified, enclose the list with single right-quotes, e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-libdirs='-L/usr/local/lib -I/home/psi4/lib'
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-blas=library</span></code> — Use this option to specify a BLAS library.
(Many BLAS libraries can be detected automatically.)
If your BLAS library has multiple components, enclose the file list
with single right-quotes, e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-blas='-lf77blas -latlas'
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-lapack=library</span></code> — Use this option to specify a LAPACK library.
(Many LAPACK libraries can be detected automatically.)
If your LAPACK library has multiple components, enclose the file list
with single right-quotes, e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-lapack='-llapack -lcblas -latlas'
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-max-am-eri=integer</span></code> — Specifies the maximum angular momentum
level for the primitive Gaussian basis functions when computing
electron repulsion integrals. This is set to h-type functions (AM=5)
by default.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-max-am-deriv1=integer</span></code> — Specifies the maximum angular
momentum level for first derivatives of the primitive Gaussian
basis functions. This is set to g-type functions (AM=4) by default.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-max-am-deriv2=integer</span></code> — Specifies the maximum angular
momentum level for second derivatives of the primitive Gaussian
basis functions. This is set to f-type functions (AM=3) by default.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-debug=yes/no</span></code> — Turns on debugging flags (-g) if yes. This is
set to no by default.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-opt=yes/no</span></code> — Turns off compiler optimizations (-OX) if no.
This is set to yes by default.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-strict=yes</span></code> — Turns on strict compiler warnings.</p>
</li>
</ul>
</li>
<li><p class="first">Python interpreter</p>
<p>Usually Python will be detected automatically. If this fails, or if
you have multiple versions installed and want to specify a particular
one, set the PYTHON environmental variable to the full path name
of the Python interpreter you want to use. This defaults to the
<code class="docutils literal"><span class="pre">python</span></code> in your path. For example, if you want to use
<code class="docutils literal"><span class="pre">python2.6</span></code> located in /usr/bin set the environmental variable to be:</p>
<div class="highlight-python"><div class="highlight"><pre>PYTHON=/usr/bin/python2.6
</pre></div>
</div>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p>If the variable PYTHON is set, the config program must be
present with a similar name. For instance, in the above example
the following must exist:</p>
<div class="last highlight-python"><div class="highlight"><pre>/usr/bin/python2.6-config
</pre></div>
</div>
</div>
<p>You either set the environmental variable before you call configure, or
tell configure about it:</p>
<div class="highlight-python"><div class="highlight"><pre>../configure PYTHON=/usr/bin/python2.6
</pre></div>
</div>
</li>
<li><p class="first">Boost Libraries</p>
<p>PSI4 can use a user-provided boost C++ library, or, alternatively,
build the boost version 1.53.0 that comes bundled with the distribution.
By default, PSI4 will look in your include/library paths for
a compatible and complete boost installation (boost 1.46 or newer). A
boost installation in a nonstandard location can be specified by the
<code class="docutils literal"><span class="pre">--with-boost=PATH</span></code> and <code class="docutils literal"><span class="pre">--with-boost-libdir=PATH</span></code> configure flags. If a
default or user-specified boost installation is found to be incomplete,
incompatible, or nonexistent, boost 1.53.0 will be unpacked automatically
and built as part of the PSI4 build process.</p>
<p>Required Compiled Boost Modules (all Boost 1.46.0 or later):</p>
<ul class="simple">
<li>Filesystem</li>
<li>Python</li>
<li>Regex</li>
<li>Serialization</li>
<li>System</li>
<li>Thread</li>
</ul>
<p>Relevant Configure Options:</p>
<ul>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost[=value]</span></code> — Use Boost library from a standard location
if yes (default), from the specified location if <path>, or disable
it if no.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost-libdir=directory</span></code> —
Force given directory for boost libraries. Note that this will override
library path detection, so use this parameter only if default library
detection fails and you know exactly where your boost libraries are
located.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost-filesystem[=special-lib]</span></code> —
Use the Filesystem library from boost. It is possible to specify a
certain library for the linker e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-boost-filesystem=boost_filesystem-gcc-mt
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost-python</span></code> — Specify the boost python library or suffix to use.</p>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost-regex[=special-lib]</span></code> —
Use the Regex library from boost. It is possible to specify a certain
library for the linker e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-boost-regex=boost_regex-gcc-mt-d-1_33_1
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost-serialization[=special-lib]</span></code> —
Use the Serialization library from boost. It is possible to specify a
certain library for the linker e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-boost-serialization=boost_serialization-gcc-mt-d-1_33_1
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost-system[=special-lib]</span></code> —
Use the System library from boost. It is possible to specify a certain
library for the linker e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-boost-system=boost_system-gcc-mt
</pre></div>
</div>
</li>
<li><p class="first"><code class="docutils literal"><span class="pre">--with-boost-thread[=special-lib]</span></code> —
Use the Thread library from boost. It is possible to specify a certain
library for the linker e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>--with-boost-thread=boost_thread-gcc-mt
</pre></div>
</div>
</li>
</ul>
</li>
</ol>
</li>
<li><p class="first">Step 2: Compilation</p>
<p>Running <code class="docutils literal"><span class="pre">make</span></code> (which must be GNU’s ‘make’ utility) in $objdir will compile
the PSI4 libraries and executable modules.</p>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">The libint integrals library creates rather large files
(multiple GB) during compilation, especially if higher angular momentum
functions are enabled. These are normally written to directory
<code class="docutils literal"><span class="pre">/tmp</span></code>, which on some systems may be too small. Alternatively,
the user can specify a location for these files by setting the
environmental variable <code class="docutils literal"><span class="pre">$PSI_SCRATCH</span></code> (if this is not set,
<code class="docutils literal"><span class="pre">$SCRATCH</span></code> will also be checked). See User Configuration below
about <code class="docutils literal"><span class="pre">$PSI_SCRATCH</span></code>. These files should be written to a local
disk (not a network-mounted NFS share) if possible, otherwise the
compilation may be very slow.</p>
</div>
</li>
<li><p class="first">Step 3: Testing</p>
<p>To execute automatically the ever-growing number of test cases after
compilation, simply execute <code class="docutils literal"><span class="pre">make</span> <span class="pre">tests</span></code> in the $objdir directory.
This will run each (relatively small) test case and report the results.
Failure of any of the test cases should be reported to the developers.
By default, any such failure will stop the testing process. If you desire
to run the entire testing suit without interruption, execute <code class="docutils literal"><span class="pre">make</span> <span class="pre">tests</span>
<span class="pre">TESTFLAGS='-u</span> <span class="pre">-q'</span></code>. Note that you must do a <code class="docutils literal"><span class="pre">make</span> <span class="pre">testsclean</span></code> in $objdir
to run the test suite again.</p>
</li>
<li><p class="first">Step 4: Installation</p>
<p>Once testing is complete, installation into $prefix is accomplished by
running <code class="docutils literal"><span class="pre">make</span> <span class="pre">install</span></code> in $objdir. Executable modules are installed in
$prefix/bin, include files in $prefix/include, libraries in $prefix/lib, and
basis set data and various control structures in $prefix/share.</p>
</li>
<li><p class="first">Step 5: Building Documentation</p>
<p>This is not recommended because all of the documentation should be
available at <a class="reference external" href="http://sirius.chem.vt.edu/psi4manual/latest/index.html">http://sirius.chem.vt.edu/psi4manual/latest/index.html</a>
(link “docs” off <a class="reference external" href="http://www.psicode.org">http://www.psicode.org</a>), and it is automatically updated. However,
if your system has the appropriate utilities (notably the sphinx package
and LaTeX), you may build the package documentation from the top-level
$objdir by running <code class="docutils literal"><span class="pre">make</span> <span class="pre">doc</span></code>. The resulting files will appear in the
$prefix/doc area.</p>
</li>
<li><p class="first">Step 6: Cleaning</p>
<p>All object files and libraries can be removed to save disk space by running
<code class="docutils literal"><span class="pre">make</span> <span class="pre">clean</span></code> in $objdir.</p>
</li>
</ul>
<ul id="sec-install-iii-7">
<li><p class="first">Step 7: User Configuration</p>
<p>After the PSI4 package has been successfully installed, the user will need
to add the installation directory into his/her path. If the package has
been installed in the default location <code class="docutils literal"><span class="pre">/usr/local/psi</span></code>, then in C shell,
the user should add something like the following to their <code class="docutils literal"><span class="pre">.cshrc</span></code> file:</p>
<div class="highlight-python"><div class="highlight"><pre>setenv PSI /usr/local/psi
set path = ($path $PSI/bin)
</pre></div>
</div>
<p>Next, the user needs to tell the PSI4 I/O manager how to handle scratch files.
Identify the path to a fast scratch disk for which the user has write access.
If the local <code class="docutils literal"><span class="pre">/tmp</span></code> volume is large enough, it might be used.
However, a dedicated scratch volume (using RAID0 striping for speed) is
recommended.</p>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">Scratch should NOT be a NFS-mounted volume, as writes to a
remote disk over the network can be very slow and can tie up the network
and negatively impact other users.</p>
</div>
<p>Specify scratch location by editing the <code class="docutils literal"><span class="pre">.cshrc</span></code> file to set the scratch
environment variable <span class="target" id="index-0"></span><a class="reference internal" href="external.html#envvar-PSI_SCRATCH"><code class="xref std std-envvar docutils literal"><span class="pre">PSI_SCRATCH</span></code></a>. If the selected location is
<code class="docutils literal"><span class="pre">/scratch/user</span></code>, add something like the following:</p>
<div class="highlight-python"><div class="highlight"><pre>setenv PSI_SCRATCH /scratch/user
</pre></div>
</div>
<p>In a bash shell, the corresponding commands to be added to <code class="docutils literal"><span class="pre">.bashrc</span></code> is
the following:</p>
<div class="highlight-python"><div class="highlight"><pre>export PSI=/usr/local/psi
PATH=$PSI/bin:$PATH ; export PATH
export PSI_SCRATCH=/scratch/user
</pre></div>
</div>
<p>More advanced control of scratch files and is handled through a
<code class="docutils literal"><span class="pre">.psi4rc</span></code> file, which is discussed at section <a class="reference internal" href="external.html#sec-psirc"><span>Scratch Files and the ~/.psi4rc File</span></a>.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">For developers: during compilation and testing, PSI4 finds its basis sets,
grids, etc., in <code class="docutils literal"><span class="pre">psi4/lib</span></code>. After installation, PSI4 will look in
$prefix/share/psi. If you want to specify a non-standard location for this
information, you can do this by setting the environmental variable
$PSI4DATADIR to the directory containg the basis, grids, etc.,
subdirectories.</p>
</div>
</li>
</ul>
</div>
<div class="section" id="iv-recommendations-for-blas-and-lapack-libraries">
<span id="sec-install-iv"></span><h2>IV. Recommendations for BLAS and LAPACK libraries<a class="headerlink" href="#iv-recommendations-for-blas-and-lapack-libraries" title="Permalink to this headline">¶</a></h2>
<p>Much of the speed and efficiency of the PSI4 programs depends on the
corresponding speed and efficiency of the available BLAS and LAPACK libraries
(especially the former). In addition, the most common compilation problems
involve these libraries. Users may therefore wish to consider the following
BLAS and LAPACK recommendations when building PSI4:</p>
<ol class="arabic">
<li><p class="first">It is NOT wise to use the stock BLAS library provided with many
Linux distributions like RedHat. This library is usually just the
netlib distribution and is completely unoptimized. PSI4’s
performance will suffer if you choose this route.</p>
<p>The choice of LAPACK is less critical, and so the unoptimized
netlib distribution is acceptable. If you do choose to use the
RedHat/Fedora stock BLAS and LAPACK, make sure that the blas-devel
and lapack-devel packages are installed.</p>
</li>
<li><p class="first">Perhaps the best choice, if you have it available, is
Intel’s MKL library, which includes BLAS and LAPACK (note: use
version 11 or later, we had reports of occasional errors using version
10). MKL is efficient and works well in threaded mode.</p>
<p>Otherwise, the simplest choice is to use ATLAS
(<a class="reference external" href="http://math-atlas.sourceforge.net/">http://math-atlas.sourceforge.net/</a>), which is readily available
on all Linux distributions. Another alternative is OpenBLAS
(<a class="reference external" href="https://github.com/xianyi/OpenBLAS">https://github.com/xianyi/OpenBLAS</a>, formerly GotoBLAS). These
work well on nearly every achitecture to which the PSI4 developers
have access, though we have identified at least one case in which
the Goto libraries yielded faulty DGEMM calls. On Mac OS X
systems, the vecLib package that comes with Xcode works well.</p>
<p>If you prefer to use the ACML
(<a class="reference external" href="http://developer.amd.com/tools/cpu-development/amd-core-math-library-acml/">http://developer.amd.com/tools/cpu-development/amd-core-math-library-acml/</a>)
we highly recommend using the latest version. Older versions
of ACML have been known to cause problems.</p>
</li>
</ol>
<ol class="arabic" id="sec-install-iv-3" start="3">
<li><p class="first">PSI4 does not require a Fortran compiler, unless the resident BLAS
and LAPACK libraries require Fortran-based system libraries. If you see
compiler complaints about missing symbols like “do_fio” or “e_wsfe”, then
your libraries were most likely compiled with g77 or gfortran, which
require <code class="docutils literal"><span class="pre">-lg2c</span></code> to resolve the Fortran I/O calls. Use of the same gcc
package for PSI4 should normally resolve this problem.</p>
</li>
<li><p class="first">The PSI4 configure script can often identify and use several
different BLAS and LAPACK libraries, but its ability to do this
automatically depends on a number of factors, including correspondence
between the compiler used for PSI4 and the compiler used to build
BLAS/LAPACK, placement of the libraries in commonly searched directories,
etc. PSI4’s configure script will find your BLAS and LAPACK if any of the
the following are installed in standard locations (e.g. <code class="docutils literal"><span class="pre">/usr/local/lib</span></code>):</p>
<ol class="loweralpha simple">
<li>ATLAS: <code class="docutils literal"><span class="pre">libf77blas.a</span></code> and <code class="docutils literal"><span class="pre">libatlas.a</span></code>, plus netlib’s <code class="docutils literal"><span class="pre">liblapack.a</span></code></li>
<li>MKL 8: <code class="docutils literal"><span class="pre">libmkl.so</span></code> and <code class="docutils literal"><span class="pre">libmkl_lapack64.a</span></code> (with the corresponding
Intel compilers)</li>
<li>Goto: <code class="docutils literal"><span class="pre">libgoto.a</span></code> and netlib’s <code class="docutils literal"><span class="pre">liblapack.a</span></code></li>
<li>Cray SCSL (e.g. on SGI Altix): <code class="docutils literal"><span class="pre">libscs.so</span></code> (NB: No Fortran compiler
is necessary in this case, so <code class="docutils literal"><span class="pre">--with-fc=no</span></code> should work.)</li>
<li>ESSL (e.g. on AIX systems): <code class="docutils literal"><span class="pre">libessl.a</span></code></li>
</ol>
</li>
<li><p class="first">If configure cannot identify your BLAS and LAPACK libraries
automatically, you can specify them on the command-line using the
<code class="docutils literal"><span class="pre">--with-blas</span></code> and <code class="docutils literal"><span class="pre">--with-lapack</span></code> arguments described above. Here are a few
examples that work on the PSI4 developers’ systems:</p>
<ol class="loweralpha">
<li><p class="first">Linux with ATLAS:</p>
<div class="highlight-python"><div class="highlight"><pre>--with-blas='-lf77blas -latlas' --with-lapack='-llapack -lcblas'
</pre></div>
</div>
</li>
<li><p class="first">Mac OS X with vecLib:</p>
<div class="highlight-python"><div class="highlight"><pre>--with-blas='-altivec -framework vecLib' --with-lapack=' '
</pre></div>
</div>
</li>
<li><p class="first">Linux with MKL 8.1 and icc/icpc/ifort 9.1:</p>
<div class="highlight-python"><div class="highlight"><pre>--with-libdirs=-L/usr/local/opt/intel/mkl/8.0.2/lib/32 --with-blas=-lmkl --with-lapack=-lmkl_lapack32
</pre></div>
</div>
</li>
<li><p class="first">Linux on ia32 with MKL 10.1 and icc/icpc 11.0:</p>
<div class="highlight-python"><div class="highlight"><pre>--with-blas='-Wl,--start-group -L/usr/local/opt/intel/mkl/10.1.0.015/lib/32 -l mkl -Wl,--end-group -lguide -lpthread'
</pre></div>
</div>
</li>
</ol>
</li>
</ol>
<ul>
<li><p class="first">Compilation notes for ATLAS</p>
<p>These shortcut notes might be helpful if you are using Linux. However,
we recommend reading and following the full ATLAS installation notes.</p>
<p>You’ll need a Fortran compiler installed.</p>
<p>Unpack the source code, then make a compilation directory (could
be an obj subdirectory in the source directory, or elsewhere).</p>
<p>Turn off CPU throttling so the auto-tuning capabilities have a chance
to work. On Linux, this can be tune using</p>
<div class="highlight-python"><div class="highlight"><pre>/usr/bin/cpufreq-selector -g performance
</pre></div>
</div>
<p>cd into the compilation directory and run the source
directory configure script there, with any necessary flags, e.g.,</p>
<div class="highlight-python"><div class="highlight"><pre>/usr/local/src/atlas/configure --prefix=/usr/local/atlas
</pre></div>
</div>
<p>where prefix gives the installation directory.
It should automatically detect if you’re on an x86_64</p>
<p>Then make and check using</p>
<div class="highlight-python"><div class="highlight"><pre>make; make check; make ptcheck
</pre></div>
</div>
<p>And install</p>
<div class="highlight-python"><div class="highlight"><pre>make install
</pre></div>
</div>
</li>
<li><p class="first">Compilation notes for netlib’s LAPACK</p>
<p>These shortcut notes might be helpful if you are using Linux. However,
we recommend reading and following the full LAPACK installation notes.</p>
<p>You’ll need a Fortran compiler installed.</p>
<p>If you decide to compile LAPACK from source, it may be obtained from
<a class="reference external" href="http://www.netlib.org/lapack/">http://www.netlib.org/lapack/</a>. Unpack the source code, and in the
top-level source directory, you need to create a make.inc file with
the appropriate options for your machine. For Linux/gfortran,
simply</p>
<div class="highlight-python"><div class="highlight"><pre>cp make.inc.example make.inc
</pre></div>
</div>
<p>Next, edit BLASLIB in make.inc to point to your BLAS library
(full pathnames are recommended):</p>
<div class="highlight-python"><div class="highlight"><pre>BLASLIB = /home/david/software/atlas3.9.25/lib/libf77blas.a /home/david/software/atlas3.9.25/lib/libatlas.a
</pre></div>
</div>
<p>Edit Makefile as necessary (probably not needed).</p>
<div class="highlight-python"><div class="highlight"><pre><span class="n">make</span>
</pre></div>
</div>
<p>Copy the resulting file [lapack_($ARCH).a] where you want it
(a standard location like /usr/local/lib is easier for PSI to find).
It is probably helpful to rename the file liblapack.a.</p>
</li>
</ul>
</div>
<div class="section" id="v-miscellaneous-architecture-specific-notes">
<span id="sec-install-v"></span><h2>V. Miscellaneous Architecture-Specific Notes<a class="headerlink" href="#v-miscellaneous-architecture-specific-notes" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li>Linux on x86 and x86_64<ol class="arabic">
<li>Intel compilers: We had trouble with icpc 12.0.x. Use 12.1 or
later.</li>
</ol>
</li>
</ul>
</div>
<div class="section" id="vi-common-problems-with-psi-compilation">
<span id="sec-install-vi"></span><h2>VI. Common Problems with PSI Compilation<a class="headerlink" href="#vi-common-problems-with-psi-compilation" title="Permalink to this headline">¶</a></h2>
<ul>
<li><p class="first">No rule to make target foo.h, needed by bar.d. Stop.</p>
<p>This commonly happens after pulling updates from the repository. It happens
when a library header file is removed or renamed by the update, but there are
still old dependency files in the object directory, which think that they
still need to know about that header. There’s a simple remedy, just run</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">make</span> <span class="n">DODEPEND</span><span class="o">=</span><span class="n">no</span> <span class="n">dclean</span>
</pre></div>
</div>
<p>in the object directory.</p>
</li>
<li><p class="first">Make gets stuck in an infinite loop</p>
<p>This means that the makefiles have not been properly updated. Running</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="n">autoconf</span>
</pre></div>
</div>
<p>in the top-level Psi directory, followed by</p>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="o">./</span><span class="n">config</span><span class="o">.</span><span class="n">status</span> <span class="o">--</span><span class="n">recheck</span>
<span class="gp">>>> </span><span class="o">./</span><span class="n">config</span><span class="o">.</span><span class="n">status</span>
</pre></div>
</div>
<p>in the object directory should fix it. This procedure will need to be run
whenever an update changes the directory structure.</p>
</li>
<li><p class="first">Incompatible g++/icpc</p>
<p>The Intel compilers require an installed set of C++ headers. Unfortunately,
the GNU compilers tend to be more cutting-edge than the Intel compilers,
meaning that Intel is always playing catch-up to new features in g++. This
means the two are often incompatible, leading to trouble if one wants to use
icpc to compile PSI4 (or anything else...). Your best bet in general is to not
upgrade Linux too fast, and always keep the very latest Intel compilers
around.</p>
</li>
<li><p class="first">Missing symbols like “do_fio” or “e_wsfe”</p>
<p>See <a class="reference internal" href="#sec-install-iv-3"><span>Section IV(3)</span></a> above.</p>
</li>
<li><p class="first">Unable to read the PSI4 Python folder - check the PSIDATADIR environmental variable</p>
<p>Once PSI4 has been sucessfully compiled (<code class="docutils literal"><span class="pre">make</span></code>), it can be run in
either of two ways. By proceeding with <code class="docutils literal"><span class="pre">make</span> <span class="pre">install</span></code>, the executable
and other goodies (basis sets, etc.) are copied over to the location
specified by <code class="docutils literal"><span class="pre">--prefix</span></code>, from whence the executable can be run
directly. Alternatively, the executable can be run <em>in situ</em> (useful
for developing in PSI4), but since $objdir can be anywhere with respect
to the non-compiled source code, you need to convey that path through
setting the environment variable <span class="target" id="index-1"></span><a class="reference internal" href="external.html#envvar-PSIDATADIR"><code class="xref std std-envvar docutils literal"><span class="pre">PSIDATADIR</span></code></a> to the <code class="docutils literal"><span class="pre">lib</span></code>
directory in the main PSI4 checkout.</p>
<p>The bulleted error message occurs when trying to run PSI4 after <code class="docutils literal"><span class="pre">make</span></code>
without setting <span class="target" id="index-2"></span><a class="reference internal" href="external.html#envvar-PSIDATADIR"><code class="xref std std-envvar docutils literal"><span class="pre">PSIDATADIR</span></code></a>. Just type <code class="docutils literal"><span class="pre">make</span> <span class="pre">install</span></code> and run
PSI4 from the installation directory.</p>
</li>
</ul>
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<h3><a href="index.html">Table Of Contents</a></h3>
<ul>
<li><a class="reference internal" href="#">Installation Instructions for PSI4</a><ul>
<li><a class="reference internal" href="#i-compilation-prerequisites">I. Compilation Prerequisites</a></li>
<li><a class="reference internal" href="#ii-brief-summary-of-configuration-compilation-and-installation">II. Brief Summary of Configuration, Compilation, and Installation</a></li>
<li><a class="reference internal" href="#iii-detailed-installation-instructions">III. Detailed Installation Instructions</a></li>
<li><a class="reference internal" href="#iv-recommendations-for-blas-and-lapack-libraries">IV. Recommendations for BLAS and LAPACK libraries</a></li>
<li><a class="reference internal" href="#v-miscellaneous-architecture-specific-notes">V. Miscellaneous Architecture-Specific Notes</a></li>
<li><a class="reference internal" href="#vi-common-problems-with-psi-compilation">VI. Common Problems with PSI Compilation</a></li>
</ul>
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