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api/qcelemental.Datum.html

@@ -170,7 +170,7 @@ <h1>Datum<a class="headerlink" href="#datum" title="Permalink to this heading">
 <dd><p>Value for <cite>label</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)">float</a> or <a class="reference external" href="https://docs.python.org/3.10/library/decimal.html#decimal.Decimal" title="(in Python v3.10)">decimal.Decimal</a> or <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.25)">numpy.ndarray</a></p>
+<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)">float</a> or <a class="reference external" href="https://docs.python.org/3.10/library/decimal.html#decimal.Decimal" title="(in Python v3.10)">decimal.Decimal</a> or <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.26)">numpy.ndarray</a></p>
 </dd>
 </dl>
 </dd></dl>

api/qcelemental.compare.html

@@ -139,9 +139,9 @@ <h1>compare<a class="headerlink" href="#compare" title="Permalink to this headin
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>expected</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/stdtypes.html#str" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>], <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.25)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – int, bool, str or array-like of same.
+<li><p><strong>expected</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/stdtypes.html#str" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>], <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.26)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – int, bool, str or array-like of same.
 Reference value against which <cite>computed</cite> is compared.</p></li>
-<li><p><strong>computed</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/stdtypes.html#str" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>], <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.25)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – int, bool, str or array-like of same.
+<li><p><strong>computed</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/stdtypes.html#str" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#int" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code></a>], <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.26)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – int, bool, str or array-like of same.
 Input value to compare against <cite>expected</cite>.</p></li>
 <li><p><strong>label</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Optional" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Optional</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/stdtypes.html#str" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code></a>]) – Label for passed and error messages. Defaults to calling function name.</p></li>
 <li><p><strong>equal_phase</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>) – Compare computed <em>or its opposite</em> as equal.</p></li>
@@ -164,7 +164,7 @@ <h1>compare<a class="headerlink" href="#compare" title="Permalink to this headin
 </dl>
 <p class="rubric">Notes</p>
 <ul class="simple">
-<li><p>Akin to <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.array_equal.html#numpy.array_equal" title="(in NumPy v1.25)"><code class="xref py py-func docutils literal notranslate"><span class="pre">numpy.array_equal()</span></code></a>.</p></li>
+<li><p>Akin to <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.array_equal.html#numpy.array_equal" title="(in NumPy v1.26)"><code class="xref py py-func docutils literal notranslate"><span class="pre">numpy.array_equal()</span></code></a>.</p></li>
 <li><p>For scalar exactly-comparable types and for arbitrary-dimension, np.ndarray-castable, uniform-type,
 exactly-comparable types. For mixed types, use <a class="reference internal" href="qcelemental.compare_recursive.html#qcelemental.compare_recursive" title="qcelemental.compare_recursive"><code class="xref py py-func docutils literal notranslate"><span class="pre">compare_recursive()</span></code></a>.</p></li>
 </ul>

api/qcelemental.compare_values.html

@@ -139,14 +139,14 @@ <h1>compare_values<a class="headerlink" href="#compare-values" title="Permalink
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>expected</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>, <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.25)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – float or float array-like
+<li><p><strong>expected</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>, <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.26)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – float or float array-like
 Reference value against which <cite>computed</cite> is compared.</p></li>
-<li><p><strong>computed</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>, <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.25)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – float or float array-like
+<li><p><strong>computed</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Union" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Union</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></a>, <a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.List" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">List</span></code></a>, <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html#numpy.ndarray" title="(in NumPy v1.26)"><code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></a>]) – float or float array-like
 Input value to compare against <cite>expected</cite>.</p></li>
 <li><p><strong>atol</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></a>) – Absolute tolerance (see formula below).</p></li>
 <li><p><strong>label</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/typing.html#typing.Optional" title="(in Python v3.10)"><code class="xref py py-data docutils literal notranslate"><span class="pre">Optional</span></code></a>[<a class="reference external" href="https://docs.python.org/3.10/library/stdtypes.html#str" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code></a>]) – Label for passed and error messages. Defaults to calling function name.</p></li>
 <li><p><strong>rtol</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#float" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></a>) – Relative tolerance (see formula below). By default set to zero so <cite>atol</cite> dominates.</p></li>
-<li><p><strong>equal_nan</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>) – Passed to <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.isclose.html#numpy.isclose" title="(in NumPy v1.25)"><code class="xref py py-func docutils literal notranslate"><span class="pre">numpy.isclose()</span></code></a>. Compare NaN’s as equal.</p></li>
+<li><p><strong>equal_nan</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>) – Passed to <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.isclose.html#numpy.isclose" title="(in NumPy v1.26)"><code class="xref py py-func docutils literal notranslate"><span class="pre">numpy.isclose()</span></code></a>. Compare NaN’s as equal.</p></li>
 <li><p><strong>equal_phase</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>) – Compare computed <em>or its opposite</em> as equal.</p></li>
 <li><p><strong>passnone</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>) – Return True when both expected and computed are None.</p></li>
 <li><p><strong>quiet</strong> (<a class="reference external" href="https://docs.python.org/3.10/library/functions.html#bool" title="(in Python v3.10)"><code class="xref py py-class docutils literal notranslate"><span class="pre">bool</span></code></a>) – Whether to log the return message.</p></li>
@@ -168,7 +168,7 @@ <h1>compare_values<a class="headerlink" href="#compare-values" title="Permalink
 </dl>
 <p class="rubric">Notes</p>
 <ul class="simple">
-<li><p>Akin to <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.allclose.html#numpy.allclose" title="(in NumPy v1.25)"><code class="xref py py-func docutils literal notranslate"><span class="pre">numpy.allclose()</span></code></a>.</p></li>
+<li><p>Akin to <a class="reference external" href="https://numpy.org/doc/stable/reference/generated/numpy.allclose.html#numpy.allclose" title="(in NumPy v1.26)"><code class="xref py py-func docutils literal notranslate"><span class="pre">numpy.allclose()</span></code></a>.</p></li>
 <li><p>For scalar float-comparable types and for arbitrary-dimension, np.ndarray-castable, uniform-type,
 float-comparable types. For mixed types, use <a class="reference internal" href="qcelemental.compare_recursive.html#qcelemental.compare_recursive" title="qcelemental.compare_recursive"><code class="xref py py-func docutils literal notranslate"><span class="pre">compare_recursive()</span></code></a>.</p></li>
 <li><p>Sets rtol to zero to match expected Psi4 behaviour, otherwise measured as:</p></li>