See cclib/cclib@9de6d73 from refs/heads/master

Author: cclib

_sources/data_notes.rst.txt

@@ -345,14 +345,15 @@ metadata
 A dictionary containing metadata_ (data about data) for the calculation. Currently, it can contain the following possible attributes, not all of which are implemented for each parser.
 
 * ``basis_set``: A string with the name of the basis set, if it is printed anywhere as a standard name.
+* ``comments``: A list of strings of the user-provided input file comment sections. There is one string per discovered job in the output.
 * ``coord_type``: For the ``coords`` field, a string for the representation of stored coordinates. Currently, it is one of ``xyz``, ``int``/``internal``, or ``gzmat``.
 * ``coords``: A list of lists with shape ``[natoms, 4]`` which contains the input coordinates (those found in the input file). The first column is the atomic symbol as a string, and the next three columns are floats. This is useful as many programs reorient coordinates for symmetry reasons.
 * ``cpu_time``: A list of datetime.timedeltas containing the CPU time of each calculation in the output.
 * ``functional``: A string with the name of the density functional used.
 * ``info``: A list of strings, each of which is an information or log message produced during a calculation.
 * ``input_file_contents``: A string containing the entire input file, if it is echoed back during the calculation.
 * ``input_file_name``: A string containing the name of the input file, with file extension. It may not contain the entire path to the file.
-* ``keywords``: A list of strings corresponding to the keywords used in the input file, in the loose format used by ORCA.
+* ``keywords``: A list of strings corresponding to the keywords used in the input file, in the loose format used by ORCA.  For Gaussian there is one string per discovered job in the output.
 * ``methods``: A list of strings containing each method used in order. Currently, the list may contain ``HF``, ``DFT``, ``LMP2``/``DF-MP2``/``MP2``, ``MP3``, ``MP4``, ``CCSD``, and/or ``CCSD(T)``/``CCSD-T``.
 * ``package``: A string with the name of the quantum chemistry program used.
 * ``package_version``: A string representation of the package version. It is formatted to allow comparison using relational operators.

data_notes.html

@@ -407,14 +407,15 @@ <h2>hessian<a class="headerlink" href="#hessian" title="Link to this heading">
 <p>A dictionary containing <a class="reference external" href="https://en.wikipedia.org/wiki/Metadata">metadata</a> (data about data) for the calculation. Currently, it can contain the following possible attributes, not all of which are implemented for each parser.</p>
 <ul class="simple">
 <li><p><code class="docutils literal notranslate"><span class="pre">basis_set</span></code>: A string with the name of the basis set, if it is printed anywhere as a standard name.</p></li>
+<li><p><code class="docutils literal notranslate"><span class="pre">comments</span></code>: A list of strings of the user-provided input file comment sections. There is one string per discovered job in the output.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">coord_type</span></code>: For the <code class="docutils literal notranslate"><span class="pre">coords</span></code> field, a string for the representation of stored coordinates. Currently, it is one of <code class="docutils literal notranslate"><span class="pre">xyz</span></code>, <code class="docutils literal notranslate"><span class="pre">int</span></code>/<code class="docutils literal notranslate"><span class="pre">internal</span></code>, or <code class="docutils literal notranslate"><span class="pre">gzmat</span></code>.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">coords</span></code>: A list of lists with shape <code class="docutils literal notranslate"><span class="pre">[natoms,</span> <span class="pre">4]</span></code> which contains the input coordinates (those found in the input file). The first column is the atomic symbol as a string, and the next three columns are floats. This is useful as many programs reorient coordinates for symmetry reasons.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">cpu_time</span></code>: A list of datetime.timedeltas containing the CPU time of each calculation in the output.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">functional</span></code>: A string with the name of the density functional used.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">info</span></code>: A list of strings, each of which is an information or log message produced during a calculation.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">input_file_contents</span></code>: A string containing the entire input file, if it is echoed back during the calculation.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">input_file_name</span></code>: A string containing the name of the input file, with file extension. It may not contain the entire path to the file.</p></li>
-<li><p><code class="docutils literal notranslate"><span class="pre">keywords</span></code>: A list of strings corresponding to the keywords used in the input file, in the loose format used by ORCA.</p></li>
+<li><p><code class="docutils literal notranslate"><span class="pre">keywords</span></code>: A list of strings corresponding to the keywords used in the input file, in the loose format used by ORCA.  For Gaussian there is one string per discovered job in the output.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">methods</span></code>: A list of strings containing each method used in order. Currently, the list may contain <code class="docutils literal notranslate"><span class="pre">HF</span></code>, <code class="docutils literal notranslate"><span class="pre">DFT</span></code>, <code class="docutils literal notranslate"><span class="pre">LMP2</span></code>/<code class="docutils literal notranslate"><span class="pre">DF-MP2</span></code>/<code class="docutils literal notranslate"><span class="pre">MP2</span></code>, <code class="docutils literal notranslate"><span class="pre">MP3</span></code>, <code class="docutils literal notranslate"><span class="pre">MP4</span></code>, <code class="docutils literal notranslate"><span class="pre">CCSD</span></code>, and/or <code class="docutils literal notranslate"><span class="pre">CCSD(T)</span></code>/<code class="docutils literal notranslate"><span class="pre">CCSD-T</span></code>.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">package</span></code>: A string with the name of the quantum chemistry program used.</p></li>
 <li><p><code class="docutils literal notranslate"><span class="pre">package_version</span></code>: A string representation of the package version. It is formatted to allow comparison using relational operators.</p></li>