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<section id="how-to-install">

<h1>How to install<a class="headerlink" href="#how-to-install" title="Link to this heading"></a></h1>

<p>This page describes how to download, install and use the basic functionality of cclib.</p>

<section id="requirements">

<h2>Requirements<a class="headerlink" href="#requirements" title="Link to this heading"></a></h2>

<dl class="simple">

<dt>Before you install cclib, you need to make sure that you have the following:</dt><dd><ul class="simple">

<li><p>Python (at least version 3.7 is recommended)</p></li>

<li><p>NumPy (at least version 1.15 is recommended)</p></li>

<p>Python is an open-source programming language available from <a class="reference external" href="https://www.python.org">https://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 notranslate"><div class="highlight"><pre><span></span>apt-get<span class="w"> </span>install<span class="w"> </span>python<span class="w"> </span>python-dev

<p>NumPy (Numerical Python) adds a fast array facility and linear algebra routines to Python. It is available from <a class="reference external" href="https://numpy.org/">https://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 notranslate"><div class="highlight"><pre><span></span>apt-get<span class="w"> </span>install<span class="w"> </span>python-numpy

<p>To test whether Python is on the <code class="docutils literal notranslate"><span class="pre">PATH</span></code>, open a command prompt window and type:</p>

<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>python

<p>If Python is not on the <code class="docutils literal notranslate"><span class="pre">PATH</span></code> and you use Windows, add the full path to the directory containing it to the end of the <code class="docutils literal notranslate"><span class="pre">PATH</span></code> variable under Control Panel/System/Advanced Settings/Environment Variables. If you use Linux and Python is not on the <code class="docutils literal notranslate"><span class="pre">PATH</span></code>, 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-default notranslate"><div class="highlight"><pre><span></span>$ python

Python 3.7.0 (default, Jul 15 2018, 10:44:58)

[GCC 8.1.1 20180531] on linux

Type "help", "copyright", "credits" or "license" for more information.

&gt;&gt;&gt; import numpy as np

&gt;&gt;&gt; np.__version__

'1.15.0'

&gt;&gt;&gt;

<p>(To exit, press CTRL+D in Linux or CTRL+Z,Enter in Windows)</p>

<section id="installing-using-pip">

<h2>Installing using pip<a class="headerlink" href="#installing-using-pip" title="Link to this heading"></a></h2>

<p><a class="reference external" href="https://pip.pypa.io/en/stable/">pip</a> is a command-line tool that often comes pre-packaged with Python distributions which can download packages from the <a class="reference external" href="https://pypi.org/">Python Package Index</a> (PyPI). To see if it’s installed, on Linux or macOS try:</p>

<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>$ which pip

<p>and on Windows:</p>

<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">cmd</span><span class="o">&gt;</span> <span class="n">where</span><span class="o">.</span><span class="n">exe</span> <span class="n">pip</span>

<p>The version of <a class="reference external" href="https://pypi.org/project/cclib/">cclib uploaded to PyPI</a> can then be installed globally using:</p>

<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">python</span> <span class="o">-</span><span class="n">m</span> <span class="n">pip</span> <span class="n">install</span> <span class="n">cclib</span>

<p>or to your home directory using:</p>

<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">python</span> <span class="o">-</span><span class="n">m</span> <span class="n">pip</span> <span class="n">install</span> <span class="o">--</span><span class="n">user</span> <span class="n">cclib</span>

<section id="installing-using-a-system-package-manager">

<h2>Installing using a system package manager<a class="headerlink" href="#installing-using-a-system-package-manager" title="Link to this heading"></a></h2>

<p>If you’re using <a class="reference external" href="https://www.debian.org">Debian GNU/Linux</a>, <a class="reference external" href="https://ubuntu.com/">Ubuntu</a>, or a similar distribution, there are official <a class="reference external" href="https://packages.debian.org/search?searchon=sourcenames&amp;keywords=cclib">cclib packages</a> that you can install via your package manager:</p>

<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>apt<span class="w"> </span>install<span class="w"> </span>cclib

<p>There are in fact multiple packages, <a class="reference external" href="https://packages.debian.org/bookworm/python3-cclib">python3-cclib</a> containing the Python module, and <a class="reference external" href="https://packages.debian.org/bookworm/cclib">cclib</a> which installs the user scripts and depends on the Python module. If you also need to also install the unittests and logfiles we distribute, you will need to install the <a class="reference external" href="https://packages.debian.org/bookworm/cclib-data">cclib-data</a> package from the non-free repositories (due to license issues). Because of distribution release cycles, package manager versions of cclib may be out of date compared to the PyPI version.</p>

<section id="manual-download-and-install">

<h2>Manual download and install<a class="headerlink" href="#manual-download-and-install" title="Link to this heading"></a></h2>

<p>The source code of the newest release of cclib (version 1.8.1) is distributed as:</p>

<ul class="simple">

<li><p>A .zip file: <a class="reference external" href="https://github.com/cclib/cclib/releases/download/v1.8.1/cclib-1.8.1.zip">https://github.com/cclib/cclib/releases/download/v1.8.1/cclib-1.8.1.zip</a></p></li>

<li><p>A .tar.gz file: <a class="reference external" href="https://github.com/cclib/cclib/releases/download/v1.8.1/cclib-1.8.1.tar.gz">https://github.com/cclib/cclib/releases/download/v1.8.1/cclib-1.8.1.tar.gz</a></p></li>

<li><p>Windows binary installers (see the <a class="reference external" href="https://github.com/cclib/cclib/releases/tag/v1.8.1">newest release page</a>)</p></li>

<p>On Windows, if you choose to download the .exe files instead, you can install simply by double-clicking 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/v1.8.1">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 notranslate"><div class="highlight"><pre><span></span>python<span class="w"> </span>setup.py<span class="w"> </span>build

python<span class="w"> </span>setup.py<span class="w"> </span>install<span class="w"> </span><span class="c1"># (as root)</span>

<p>or, if <a class="reference external" href="https://pip.pypa.io/en/stable/">pip</a> is available:</p>

<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">python</span> <span class="o">-</span><span class="n">m</span> <span class="n">pip</span> <span class="n">install</span> <span class="o">.</span>

<p>To test, trying importing ‘’’cclib’’’ at the Python prompt. You should see something similar to the following:</p>

<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>$ python

Python 3.7.0 (default, Jul 15 2018, 10:44:58)

[GCC 8.1.1 20180531] on linux

Type "help", "copyright", "credits" or "license" for more information.

&gt;&gt;&gt; import cclib

&gt;&gt;&gt; cclib.__version__

'1.6.2'

&gt;&gt;&gt;

<section id="what-next">

<h2>What next?<a class="headerlink" href="#what-next" title="Link to this heading"></a></h2>

<div><ul class="simple">

<li><p>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></p></li>

<li><p>Test the program using the test data files included in the full source distribution</p></li>

<li><p>Run the unit and regression tests in the test directory (<code class="docutils literal notranslate"><span class="pre">testall.py</span></code> and <code class="docutils literal notranslate"><span class="pre">regression.py</span></code>)</p></li>

<li><p>Send any questions to the cclib-users mailing list at <a class="reference external" href="https://groups.google.com/g/cclib">https://groups.google.com/g/cclib</a>.</p></li>

<li><p>Write some computational chemistry algorithms using information parsed from cclib and donate the code to the project</p></li>

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