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<div class="section" id="module-pymatgen.io.qchem.utils">
<span id="pymatgen-io-qchem-utils-module"></span><h1>pymatgen.io.qchem.utils module<a class="headerlink" href="#module-pymatgen.io.qchem.utils" title="Permalink to this headline">¶</a></h1>
<p>Utilities for Qchem io.</p>
<dl class="py function">
<dt id="pymatgen.io.qchem.utils.lower_and_check_unique">
<code class="sig-name descname">lower_and_check_unique</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">dict_to_check</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/utils.py#L121-L156"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.lower_and_check_unique" title="Permalink to this definition">¶</a></dt>
<dd><p>Takes a dictionary and makes all the keys lower case. Also replaces
“jobtype” with “job_type” just so that key specifically can be called
elsewhere without ambiguity. Finally, ensures that multiple identical
keys, that differed only due to different capitalizations, are not
present. If there are multiple equivalent keys, an Exception is raised.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>dict_to_check</strong> (<em>dict</em>) – The dictionary to check and standardize</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><dl class="simple">
<dt>An identical dictionary but with all keys made</dt><dd><p>lower case and no identical keys present.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>to_return (dict)</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.qchem.utils.process_parsed_coords">
<code class="sig-name descname">process_parsed_coords</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">coords</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/utils.py#L159-L168"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_coords" title="Permalink to this definition">¶</a></dt>
<dd><p>Takes a set of parsed coordinates, which come as an array of strings,
and returns a numpy array of floats.</p>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.qchem.utils.read_pattern">
<code class="sig-name descname">read_pattern</code><span class="sig-paren">(</span><em class="sig-param">text_str</em>, <em class="sig-param">patterns</em>, <em class="sig-param">terminate_on_match=False</em>, <em class="sig-param">postprocess=<class 'str'></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/utils.py#L11-L42"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_pattern" title="Permalink to this definition">¶</a></dt>
<dd><p>General pattern reading on an input string</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>text_str</strong> (<em>str</em>) – the input string to search for patterns</p></li>
<li><p><strong>patterns</strong> (<em>dict</em>) – A dict of patterns, e.g.,
{“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”}.</p></li>
<li><p><strong>terminate_on_match</strong> (<em>bool</em>) – Whether to terminate when there is at
least one match in each key in pattern.</p></li>
<li><p><strong>postprocess</strong> (<em>callable</em>) – A post processing function to convert all
matches. Defaults to str, i.e., no change.</p></li>
</ul>
</dd>
</dl>
<dl class="simple">
<dt>Renders accessible:</dt><dd><p>Any attribute in patterns. For example,
{“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”} will set the
value of matches[“energy”] = [[-1234], [-3453], …], to the
results from regex and postprocess. Note that the returned values
are lists of lists, because you can grep multiple items on one line.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.io.qchem.utils.read_table_pattern">
<code class="sig-name descname">read_table_pattern</code><span class="sig-paren">(</span><em class="sig-param">text_str</em>, <em class="sig-param">header_pattern</em>, <em class="sig-param">row_pattern</em>, <em class="sig-param">footer_pattern</em>, <em class="sig-param">postprocess=<class 'str'></em>, <em class="sig-param">attribute_name=None</em>, <em class="sig-param">last_one_only=False</em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/qchem/utils.py#L45-L118"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_table_pattern" title="Permalink to this definition">¶</a></dt>
<dd><p>Parse table-like data. A table composes of three parts: header,
main body, footer. All the data matches “row pattern” in the main body
will be returned.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>text_str</strong> (<em>str</em>) – the input string to search for patterns</p></li>
<li><p><strong>header_pattern</strong> (<em>str</em>) – The regular expression pattern matches the
table header. This pattern should match all the text
immediately before the main body of the table. For multiple
sections table match the text until the section of
interest. MULTILINE and DOTALL options are enforced, as a
result, the “.” meta-character will also match “n” in this
section.</p></li>
<li><p><strong>row_pattern</strong> (<em>str</em>) – The regular expression matches a single line in
the table. Capture interested field using regular expression
groups.</p></li>
<li><p><strong>footer_pattern</strong> (<em>str</em>) – The regular expression matches the end of the
table. E.g. a long dash line.</p></li>
<li><p><strong>postprocess</strong> (<em>callable</em>) – A post processing function to convert all
matches. Defaults to str, i.e., no change.</p></li>
<li><p><strong>attribute_name</strong> (<em>str</em>) – Name of this table. If present the parsed data
will be attached to “data. e.g. self.data[“efg”] = […]</p></li>
<li><p><strong>last_one_only</strong> (<em>bool</em>) – All the tables will be parsed, if this option
is set to True, only the last table will be returned. The
enclosing list will be removed. i.e. Only a single table will
be returned. Default to be True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>List of tables. 1) A table is a list of rows. 2) A row if either a list of
attribute values in case the the capturing group is defined without name in
row_pattern, or a dict in case that named capturing groups are defined by
row_pattern.</p>
</dd>
</dl>
</dd></dl>
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