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<!DOCTYPE html>
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<title>Installing QML — QML 0.4.0 documentation</title>
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<p class="caption"><span class="caption-text">GETTING STARTED:</span></p>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">Installing QML</a><ul>
<li class="toctree-l2"><a class="reference internal" href="#installing-via-pip">Installing via <code class="docutils literal notranslate"><span class="pre">pip</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="#installing-via-with-intel-compilers">Installing via with Intel compilers</a></li>
<li class="toctree-l2"><a class="reference internal" href="#note-on-apple-mac-support">Note on Apple/Mac support</a></li>
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<div class="section" id="installing-qml">
<h1>Installing QML<a class="headerlink" href="#installing-qml" title="Permalink to this headline">¶</a></h1>
<p>Installing prerequisite modules (for most Linux systems):</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">sudo</span> <span class="n">apt</span><span class="o">-</span><span class="n">get</span> <span class="n">install</span> <span class="n">python</span><span class="o">-</span><span class="n">pip</span> <span class="n">gfortran</span> <span class="n">libblas</span><span class="o">-</span><span class="n">dev</span> <span class="n">liblapack</span><span class="o">-</span><span class="n">dev</span> <span class="n">git</span>
</pre></div>
</div>
<p>These should already be installed on most systems. The Intel compilers
and MKL math-libraries are supported as well (see section 1.3).</p>
<div class="section" id="installing-via-pip">
<h2>Installing via <code class="docutils literal notranslate"><span class="pre">pip</span></code><a class="headerlink" href="#installing-via-pip" title="Permalink to this headline">¶</a></h2>
<p>The easiest way to install the stable version from the Python Package
Index (PyPI) is using the official, built-in Python package manager,
<code class="docutils literal notranslate"><span class="pre">pip</span></code>:</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pip</span> <span class="n">install</span> <span class="n">qml</span> <span class="o">--</span><span class="n">user</span> <span class="o">-</span><span class="n">U</span>
</pre></div>
</div>
<p>To use the Intel compiler, together with the MKL math library:</p>
<p>In addition to the stable version available from the official PyPI repository, you can install the most recent stable development snapshot directly from GitHub:</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pip</span> <span class="n">install</span> <span class="n">git</span><span class="o">+</span><span class="n">https</span><span class="p">:</span><span class="o">//</span><span class="n">github</span><span class="o">.</span><span class="n">com</span><span class="o">/</span><span class="n">qmlcode</span><span class="o">/</span><span class="n">qml</span><span class="nd">@develop</span> <span class="o">--</span><span class="n">user</span> <span class="o">-</span><span class="n">U</span>
</pre></div>
</div>
<p>Use <code class="docutils literal notranslate"><span class="pre">pip2</span> <span class="pre">install</span> <span class="pre">...</span></code> or <code class="docutils literal notranslate"><span class="pre">pip3</span> <span class="pre">install</span> <span class="pre">...</span></code> to get the Python2 or
Python3 versions explicitly. QML supports both flavors.</p>
<p>To uninstall simply use <code class="docutils literal notranslate"><span class="pre">pip</span></code> again.</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pip</span> <span class="n">uninstall</span> <span class="n">qml</span>
</pre></div>
</div>
</div>
<div class="section" id="installing-via-with-intel-compilers">
<h2>Installing via with Intel compilers<a class="headerlink" href="#installing-via-with-intel-compilers" title="Permalink to this headline">¶</a></h2>
<p>If you have Intel compilers installed (2016 and newer), you can compile
QML with Ifort/MKL from PyPI using the following options:</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pip</span> <span class="n">install</span> <span class="n">qml</span> <span class="o">--</span><span class="n">user</span> <span class="o">-</span><span class="n">U</span> <span class="o">--</span><span class="k">global</span><span class="o">-</span><span class="n">option</span><span class="o">=</span><span class="s2">"build"</span> <span class="o">--</span><span class="k">global</span><span class="o">-</span><span class="n">option</span><span class="o">=</span><span class="s2">"--compiler=intelem"</span> <span class="o">--</span><span class="k">global</span><span class="o">-</span><span class="n">option</span><span class="o">=</span><span class="s2">"--fcompiler=intelem"</span>
</pre></div>
</div>
<p>Or alternatively the <cite>develop</cite> branch from GitHub:</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">pip</span> <span class="n">install</span> <span class="n">git</span><span class="o">+</span><span class="n">https</span><span class="p">:</span><span class="o">//</span><span class="n">github</span><span class="o">.</span><span class="n">com</span><span class="o">/</span><span class="n">qmlcode</span><span class="o">/</span><span class="n">qml</span><span class="nd">@develop</span> <span class="o">--</span><span class="n">user</span> <span class="o">-</span><span class="n">U</span> <span class="o">--</span><span class="k">global</span><span class="o">-</span><span class="n">option</span><span class="o">=</span><span class="s2">"build"</span> <span class="o">--</span><span class="k">global</span><span class="o">-</span><span class="n">option</span><span class="o">=</span><span class="s2">"--compiler=intelem"</span> <span class="o">--</span><span class="k">global</span><span class="o">-</span><span class="n">option</span><span class="o">=</span><span class="s2">"--fcompiler=intelem"</span>
</pre></div>
</div>
</div>
<div class="section" id="note-on-apple-mac-support">
<h2>Note on Apple/Mac support<a class="headerlink" href="#note-on-apple-mac-support" title="Permalink to this headline">¶</a></h2>
<p>Installing QML requires a Fortran compiler. On MacOS you can install it
using <code class="docutils literal notranslate"><span class="pre">brew</span></code>:</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span><span class="c1"># Update brew</span>
<span class="o">/</span><span class="n">usr</span><span class="o">/</span><span class="nb">bin</span><span class="o">/</span><span class="n">ruby</span> <span class="o">-</span><span class="n">e</span> <span class="s2">"$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"</span>
<span class="c1"># Install GCC</span>
<span class="n">brew</span> <span class="n">install</span> <span class="n">gcc</span>
</pre></div>
</div>
<p>Note the Fortran compiler from brew (gfortran) unfortunately does not support OpenMP.
Therefore parallelism via OpenMP is disabled as default for MacOS systems.</p>
<p>Additionally, we found that some users have multiple version of the <code class="docutils literal notranslate"><span class="pre">as</span></code> assembler - this might happen if you have GCC from e.g. brew and macports at the same time. Look for the following error:</p>
<blockquote>
<div><code class="docutils literal notranslate"><span class="pre">FATAL:/opt/local/bin/../libexec/as/x86_64/as:</span> <span class="pre">I</span> <span class="pre">don't</span> <span class="pre">understand</span> <span class="pre">'m'</span> <span class="pre">flag!</span></code></div></blockquote>
<p>If you experience this problems the setting the following path might fix the problem:</p>
<div class="code bash highlight-default notranslate"><div class="highlight"><pre><span></span>export PATH=/usr/bin:$PATH
</pre></div>
</div>
</div>
<div class="section" id="report-bugs">
<h2>Report Bugs<a class="headerlink" href="#report-bugs" title="Permalink to this headline">¶</a></h2>
<p>Please report any bugs by opening an issue on GitHub: <a class="reference external" href="https://github.com/qmlcode/qml/issues">https://github.com/qmlcode/qml/issues</a></p>
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