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<li class="toctree-l1 current"><a class="current reference internal" href="#">Installation</a><ul>
<li class="toctree-l2"><a class="reference internal" href="#requirements">Requirements</a></li>
<li class="toctree-l2"><a class="reference internal" href="#install-from-source">Install from source</a></li>
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  <div class="section" id="installation">
<span id="id1"></span><h1>Installation<a class="headerlink" href="#installation" title="Permalink to this headline"></a></h1>
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<p>Most code is written in python, however timecritical parts such as descriptor
and prior-mean evaluations are implemented using cython (and cymem), and need
be compiled for your particular setup.</p>
<div class="section" id="requirements">
<h2>Requirements<a class="headerlink" href="#requirements" title="Permalink to this headline"></a></h2>
<ul class="simple">
<li><p>Python (only tested with 3.6.3)</p></li>
<li><p>ASE (tested with 3.17 and newer)</p></li>
<li><p>Cython (tested with 0.28 and newer)</p></li>
<li><p>cymem (tested with 1.31.2 and newer)</p></li>
<li><p>mpi4py (tested with 3.0 and newer)</p></li>
<li><p>GPAW</p></li>
</ul>
</div>
<div class="section" id="install-from-source">
<h2>Install from source<a class="headerlink" href="#install-from-source" title="Permalink to this headline"></a></h2>
<p>The code is avaliable as a tar-file <a class="reference download internal" download="" href="../_downloads/920d389b1e05cf17f747d8e1eb83f642/gofee.tar.gz"><code class="xref download docutils literal notranslate"><span class="pre">gofee.tar.gz</span></code></a>.</p>
<p>After downloading the tar-file, unpack it using:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">tar</span> <span class="o">-</span><span class="n">zxvf</span> <span class="n">gofee</span><span class="o">.</span><span class="n">tar</span><span class="o">.</span><span class="n">gz</span>
</pre></div>
</div>
<p>Then run the build_code file inside the gofee-folder, to compile descriptor
and prior-function, both used in the surrogate model. Do this using:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">./</span><span class="n">build_code</span>
</pre></div>
</div>
<p>This will compile the mentioned files for the python setup used
at the time of compiling.</p>
<p>Finally when using the code, you need to have the gofee-folder in
the PYTHONPATH. This is achieved using:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>export PYTHONPATH=&lt;path-to-folder&gt;/gofee:$PYTHONPATH
</pre></div>
</div>
<p>When this is done, and assuming you have a working GPAW installation, you
can run python scripts calling GOFFE using:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">mpiexec</span> <span class="o">--</span><span class="n">mca</span> <span class="n">mpi_warn_on_fork</span> <span class="mi">0</span> <span class="n">gpaw</span><span class="o">-</span><span class="n">python</span> <span class="n">script_calling_GOFEE</span><span class="o">.</span><span class="n">py</span>
</pre></div>
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