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<!DOCTYPE html>
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<div class="section" id="tutorial">
<h1>Tutorial<a class="headerlink" href="#tutorial" title="Permalink to this headline">¶</a></h1>
<p>This page describes how to download, install and use the basic functionality of cclib.</p>
<div class="section" id="requirements">
<h2>Requirements<a class="headerlink" href="#requirements" title="Permalink to this headline">¶</a></h2>
<dl class="docutils">
<dt>Before you install cclib, you need to make sure that you have the following:</dt>
<dd><ul class="first last simple">
<li>Python (at least version 3.0 is recommended, although 2.7 is still tested)</li>
<li>NumPy (at least version 1.5 is recommended)</li>
</ul>
</dd>
</dl>
<p>Python is an open-source programming language available from <a class="reference external" href="http://www.python.org">http://www.python.org</a>. It is available for Windows as well as being included in most Linux distributions. In Debian/Ubuntu it is installed as follows (as root):</p>
<div class="highlight-bash"><div class="highlight"><pre>apt-get install python python-dev
</pre></div>
</div>
<p>NumPy (Numerical Python) adds a fast array facility and linear algebra routines to Python. It is available from <a class="reference external" href="http://www.numpy.org">http://www.numpy.org</a>. Windows users should use the most recent NumPy installation for the Python version they have (e.g. numpy-1.0.3.1.win32-py2.4.exe for Python 2.4). Linux users are recommended to find a binary package for their distribution rather than compiling it themselves. In Debian/Ubuntu it is installed as follows (as root):</p>
<div class="highlight-bash"><div class="highlight"><pre>apt-get install python-numpy
</pre></div>
</div>
<p>To test whether Python is on the PATH, open a command prompt window and type:</p>
<div class="highlight-bash"><div class="highlight"><pre>python
</pre></div>
</div>
<p>If Python is not on the PATH and you use Windows, add the full path to the directory containing it to the end of the PATH variable under Control Panel/System/Advanced Settings/Environment Variables. If you use Linux and Python is not on the PATH, put/edit the appropriate line in your .bashrc or similar startup file.</p>
<p>To test that Numpy is working, try importing it at the Python prompt. You should see something similar to the following:</p>
<div class="highlight-bash"><div class="highlight"><pre><span class="nv">$ </span>python3
Python 3.2.3 <span class="o">(</span>default, Feb 27 2014, 21:31:18<span class="o">)</span>
<span class="o">[</span>GCC 4.6.3<span class="o">]</span> on linux2
Type <span class="s2">"help"</span>, <span class="s2">"copyright"</span>, <span class="s2">"credits"</span> or <span class="s2">"license"</span> <span class="k">for </span>more information.
>>> import numpy
>>> numpy.__version__
<span class="s1">'1.6.1'</span>
>>>
</pre></div>
</div>
<p>(To exit, press CTRL+D in Linux or CTRL+Z,Enter in Windows)</p>
</div>
<div class="section" id="debian-gnu-linux-systems">
<h2>Debian GNU/Linux systems<a class="headerlink" href="#debian-gnu-linux-systems" title="Permalink to this headline">¶</a></h2>
<p>If you’re using <a class="reference external" href="http://www.debian.org">Debian GNU/Linux</a>, <a class="reference external" href="http://www.ubuntu.com">Ubuntu</a> or a similar distribution, there are official <a class="reference external" href="http://packages.debian.org/src:cclib">cclib packages</a> that you can install in any package manager (should as synaptic) or with one simple command:</p>
<div class="highlight-bash"><div class="highlight"><pre>aptitude install cclib
</pre></div>
</div>
<p>There are in fact two packages, <a class="reference external" href="http://packages.debian.org/wheezy/python-cclib">python-cclib</a> containing the Python module, and <a class="reference external" href="http://packages.debian.org/wheezy/cclib">cclib</a> which installs just the user scripts. If you also need to also install the unittests and logfiles we distribute, you will need to install the <a class="reference external" href="http://packages.debian.org/wheezy/cclib-data">cclib-data</a> package from the non-free repositories (due to license issues).</p>
</div>
<div class="section" id="manual-download-and-install">
<h2>Manual download and install<a class="headerlink" href="#manual-download-and-install" title="Permalink to this headline">¶</a></h2>
<dl class="docutils">
<dt>The source code of the newest release of cclib (version 1.3.1) is distributed as:</dt>
<dd><ul class="first last simple">
<li>A .zip file: <a class="reference external" href="https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.zip">https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.zip</a></li>
<li>A .tar.gz file: <a class="reference external" href="https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.tar.gz">https://github.com/cclib/cclib/releases/download/v1.3.1/cclib-1.3.1.tar.gz</a></li>
<li>Windows binary installers (see the <a class="reference external" href="https://github.com/cclib/cclib/releases/tag/v1.3.1">newest release page</a>)</li>
</ul>
</dd>
</dl>
<p>On Windows, if you choose to download the .exe files instead, you can install simply by doubleclicking on the file. To uninstall, use the “Add and Remove Programs” menu in the Control Panel.</p>
<p>None of these files include the tests and logfiles used for testing. In order to download all tests, we also provide source archives on the <a class="reference external" href="https://github.com/cclib/cclib/releases/tag/v1.3.1">newest release page</a>.</p>
<p>If you are using the .zip or .tar.gz files, extract the contents of the file at an appropriate location, which we will call INSTALLDIR. Open a command prompt and change directory to INSTALLDIR. Next, run the following commands to install cclib:</p>
<div class="highlight-bash"><div class="highlight"><pre>python setup.py build
python setup.py install <span class="c"># (as root)</span>
</pre></div>
</div>
<p>To test, trying importing ‘’‘cclib’‘’ at the Python prompt. You should see something similar to the following:</p>
<div class="highlight-python"><div class="highlight"><pre>$ python3
Python 3.2.3 (default, Feb 27 2014, 21:31:18)
[GCC 4.6.3] on linux2
Type "help", "copyright", "credits" or "license" for more information.
>>> import cclib
>>> cclib.__version__
'1.1'
>>>
</pre></div>
</div>
</div>
<div class="section" id="what-next">
<h2>What next?<a class="headerlink" href="#what-next" title="Permalink to this headline">¶</a></h2>
<blockquote>
<div><ul class="simple">
<li>Read the list and specifications of the <a class="reference external" href="data.html">parsed data</a> and related <a class="reference external" href="data_notes.html">data notes</a></li>
<li>Test the program using the test data files included in the full source distribution</li>
<li>Run the unit and regression tests in the test directory (<tt class="docutils literal"><span class="pre">testall.py</span></tt> and <tt class="docutils literal"><span class="pre">regression.py</span></tt>)</li>
<li>Send any questions to the cclib-users mailing list at <a class="reference external" href="https://lists.sourceforge.net/lists/listinfo/cclib-users">https://lists.sourceforge.net/lists/listinfo/cclib-users</a>.</li>
<li>Write some computational chemistry algorithms using information parsed from cclib and donate the code to the project</li>
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