deploy: 34997a0

flare/bffs/bffs.html

@@ -105,6 +105,7 @@ <h1>Bayesian Force Fields<a class="headerlink" href="#bayesian-force-fields" tit
 <li class="toctree-l2"><a class="reference internal" href="gp/gp_algebra.html">Helper functions for GP</a></li>
 <li class="toctree-l2"><a class="reference internal" href="gp/calculator.html">FLARE ASE Calculator</a></li>
 <li class="toctree-l2"><a class="reference internal" href="gp/gp.html#flare.bffs.gp.gp.GaussianProcess"><code class="docutils literal notranslate"><span class="pre">GaussianProcess</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="gp/gp.html#flare.bffs.gp.gp.random"><code class="docutils literal notranslate"><span class="pre">random()</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="mgp/mgp.html">Mapped Gaussian Process</a><ul>

flare/bffs/gp/calculator.html

@@ -56,6 +56,7 @@
 <li class="toctree-l4"><a class="reference internal" href="gp_algebra.html">Helper functions for GP</a></li>
 <li class="toctree-l4 current"><a class="current reference internal" href="#">FLARE ASE Calculator</a></li>
 <li class="toctree-l4"><a class="reference internal" href="gp.html#flare.bffs.gp.gp.GaussianProcess"><code class="docutils literal notranslate"><span class="pre">GaussianProcess</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="gp.html#flare.bffs.gp.gp.random"><code class="docutils literal notranslate"><span class="pre">random()</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="../mgp/mgp.html">Mapped Gaussian Process</a></li>

flare/bffs/gp/gp.html

@@ -56,6 +56,7 @@
 <li class="toctree-l4"><a class="reference internal" href="gp_algebra.html">Helper functions for GP</a></li>
 <li class="toctree-l4"><a class="reference internal" href="calculator.html">FLARE ASE Calculator</a></li>
 <li class="toctree-l4"><a class="reference internal" href="#flare.bffs.gp.gp.GaussianProcess"><code class="docutils literal notranslate"><span class="pre">GaussianProcess</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="#flare.bffs.gp.gp.random"><code class="docutils literal notranslate"><span class="pre">random()</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="../mgp/mgp.html">Mapped Gaussian Process</a></li>
@@ -199,7 +200,7 @@ <h1>Gaussian Process Force Fields<a class="headerlink" href="#gaussian-process-f
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="flare.bffs.gp.gp.GaussianProcess.add_one_env">
-<span class="sig-name descname"><span class="pre">add_one_env</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">env</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="../../descriptors/env.html#flare.descriptors.env.AtomicEnvironment" title="flare.descriptors.env.AtomicEnvironment"><span class="pre">AtomicEnvironment</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><span class="pre">numpy.ndarray</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">train</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#flare.bffs.gp.gp.GaussianProcess.add_one_env" title="Permalink to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_one_env</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">env</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="../../descriptors/env.html#flare.descriptors.env.AtomicEnvironment" title="flare.descriptors.env.AtomicEnvironment"><span class="pre">AtomicEnvironment</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">train</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#flare.bffs.gp.gp.GaussianProcess.add_one_env" title="Permalink to this definition"></a></dt>
 <dd><p>Add a single local environment to the training set of the GP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters</dt>
@@ -218,7 +219,7 @@ <h1>Gaussian Process Force Fields<a class="headerlink" href="#gaussian-process-f
 
 <dl class="py method">
 <dt class="sig sig-object py" id="flare.bffs.gp.gp.GaussianProcess.adjust_cutoffs">
-<span class="sig-name descname"><span class="pre">adjust_cutoffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_cutoffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><span class="pre">Union</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">numpy.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_L_alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">train</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_hyps_mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#flare.bffs.gp.gp.GaussianProcess.adjust_cutoffs" title="Permalink to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">adjust_cutoffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_cutoffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Optional</span><span class="p"><span class="pre">[</span></span><span class="pre">Union</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_L_alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">train</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_hyps_mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#flare.bffs.gp.gp.GaussianProcess.adjust_cutoffs" title="Permalink to this definition"></a></dt>
 <dd><p>Loop through atomic environment objects stored in the training data,
 and re-compute cutoffs for each. Useful if you want to gauge the
 impact of cutoffs given a certain training set! Unless you know
@@ -515,6 +516,13 @@ <h1>Gaussian Process Force Fields<a class="headerlink" href="#gaussian-process-f
 
 </dd></dl>
 
+<dl class="py function">
+<dt class="sig sig-object py" id="flare.bffs.gp.gp.random">
+<span class="sig-prename descclassname"><span class="pre">flare.bffs.gp.gp.</span></span><span class="sig-name descname"><span class="pre">random</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#flare.bffs.gp.gp.random" title="Permalink to this definition"></a></dt>
+<dd><p>Return random floats in the half-open interval [0.0, 1.0). Alias for
+<cite>random_sample</cite> to ease forward-porting to the new random API.</p>
+</dd></dl>
+
 </section>