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actions-user committed Apr 9, 2024
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72 changes: 34 additions & 38 deletions _modules/hippynn/graphs/nodes/networks.html
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Expand Up @@ -140,9 +140,39 @@ <h1>Source code for hippynn.graphs.nodes.networks</h1><div class="highlight"><pr



<span class="k">class</span> <span class="nc">_FeatureNodesMixin</span><span class="p">:</span>
<span class="nd">@property</span>
<span class="k">def</span> <span class="nf">feature_nodes</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">hasattr</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="s2">&quot;_feature_nodes&quot;</span><span class="p">):</span>
<span class="bp">self</span><span class="o">.</span><span class="n">_make_feature_nodes</span><span class="p">()</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_feature_nodes</span>

<span class="k">def</span> <span class="nf">_make_feature_nodes</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> This function can be used on a network to make nodes that refer to the individual feature blocks.</span>
<span class="sd"> We use this function/class to provide backwards compatibility with models that did not have this</span>
<span class="sd"> attribute when created.</span>
<span class="sd"> :param self: the input network, which is modified in-place</span>
<span class="sd"> :return: None</span>
<span class="sd"> &quot;&quot;&quot;</span>

<span class="n">net_module</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">torch_module</span>
<span class="n">n_interactions</span> <span class="o">=</span> <span class="n">net_module</span><span class="o">.</span><span class="n">ni</span>

<span class="n">feature_nodes</span> <span class="o">=</span> <span class="p">[]</span>

<span class="n">index_state</span> <span class="o">=</span> <span class="n">IdxType</span><span class="o">.</span><span class="n">Atoms</span>
<span class="n">parents</span> <span class="o">=</span> <span class="p">(</span><span class="bp">self</span><span class="p">,)</span>
<span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">n_interactions</span> <span class="o">+</span> <span class="mi">1</span><span class="p">):</span>
<span class="n">name</span> <span class="o">=</span> <span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="bp">self</span><span class="o">.</span><span class="n">name</span><span class="si">}</span><span class="s2">_features_</span><span class="si">{</span><span class="n">i</span><span class="si">}</span><span class="s2">&quot;</span>
<span class="n">fnode</span> <span class="o">=</span> <span class="n">IndexNode</span><span class="p">(</span><span class="n">name</span><span class="o">=</span><span class="n">name</span><span class="p">,</span> <span class="n">parents</span><span class="o">=</span><span class="n">parents</span><span class="p">,</span> <span class="n">index</span><span class="o">=</span><span class="n">i</span><span class="p">,</span> <span class="n">index_state</span><span class="o">=</span><span class="n">index_state</span><span class="p">)</span>
<span class="n">feature_nodes</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">fnode</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">_feature_nodes</span> <span class="o">=</span> <span class="n">feature_nodes</span>


<div class="viewcode-block" id="Hipnn">
<a class="viewcode-back" href="../../../../api_documentation/hippynn.graphs.nodes.networks.html#hippynn.graphs.nodes.networks.Hipnn">[docs]</a>
<span class="k">class</span> <span class="nc">Hipnn</span><span class="p">(</span><span class="n">DefaultNetworkExpansion</span><span class="p">,</span> <span class="n">AutoKw</span><span class="p">,</span> <span class="n">Network</span><span class="p">,</span> <span class="n">SingleNode</span><span class="p">):</span>
<span class="k">class</span> <span class="nc">Hipnn</span><span class="p">(</span><span class="n">DefaultNetworkExpansion</span><span class="p">,</span> <span class="n">AutoKw</span><span class="p">,</span> <span class="n">Network</span><span class="p">,</span> <span class="n">SingleNode</span><span class="p">,</span> <span class="n">_FeatureNodesMixin</span><span class="p">):</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Node for HIP-NN neural networks</span>
<span class="sd"> &quot;&quot;&quot;</span>
Expand Down Expand Up @@ -173,17 +203,14 @@ <h1>Source code for hippynn.graphs.nodes.networks</h1><div class="highlight"><pr
<span class="n">parents</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">expand_parents</span><span class="p">(</span>
<span class="n">parents</span><span class="p">,</span> <span class="n">species_set</span><span class="o">=</span><span class="n">net_module</span><span class="o">.</span><span class="n">species_set</span><span class="p">,</span> <span class="n">dist_hard_max</span><span class="o">=</span><span class="n">net_module</span><span class="o">.</span><span class="n">dist_hard_max</span><span class="p">,</span> <span class="n">periodic</span><span class="o">=</span><span class="n">periodic</span>
<span class="p">)</span>
<span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span><span class="n">name</span><span class="p">,</span> <span class="n">parents</span><span class="p">,</span> <span class="n">module</span><span class="o">=</span><span class="n">net_module</span><span class="p">)</span>

<span class="n">_make_feature_nodes</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span></div>
<span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span><span class="n">name</span><span class="p">,</span> <span class="n">parents</span><span class="p">,</span> <span class="n">module</span><span class="o">=</span><span class="n">net_module</span><span class="p">)</span></div>
</div>




<div class="viewcode-block" id="HipnnVec">
<a class="viewcode-back" href="../../../../api_documentation/hippynn.graphs.nodes.networks.html#hippynn.graphs.nodes.networks.HipnnVec">[docs]</a>
<span class="k">class</span> <span class="nc">HipnnVec</span><span class="p">(</span><span class="n">DefaultNetworkExpansion</span><span class="p">,</span> <span class="n">AutoKw</span><span class="p">,</span> <span class="n">Network</span><span class="p">,</span> <span class="n">SingleNode</span><span class="p">):</span>
<span class="k">class</span> <span class="nc">HipnnVec</span><span class="p">(</span><span class="n">DefaultNetworkExpansion</span><span class="p">,</span> <span class="n">AutoKw</span><span class="p">,</span> <span class="n">Network</span><span class="p">,</span> <span class="n">SingleNode</span><span class="p">,</span> <span class="n">_FeatureNodesMixin</span><span class="p">):</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Node for HIP-NN-TS neural networks, l=1</span>
<span class="sd"> &quot;&quot;&quot;</span>
Expand Down Expand Up @@ -215,9 +242,7 @@ <h1>Source code for hippynn.graphs.nodes.networks</h1><div class="highlight"><pr
<span class="n">parents</span><span class="p">,</span> <span class="n">species_set</span><span class="o">=</span><span class="n">net_module</span><span class="o">.</span><span class="n">species_set</span><span class="p">,</span> <span class="n">dist_hard_max</span><span class="o">=</span><span class="n">net_module</span><span class="o">.</span><span class="n">dist_hard_max</span><span class="p">,</span> <span class="n">periodic</span><span class="o">=</span><span class="n">periodic</span>
<span class="p">)</span>

<span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span><span class="n">name</span><span class="p">,</span> <span class="n">parents</span><span class="p">,</span> <span class="n">module</span><span class="o">=</span><span class="n">net_module</span><span class="p">)</span>

<span class="n">_make_feature_nodes</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span></div>
<span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span><span class="n">name</span><span class="p">,</span> <span class="n">parents</span><span class="p">,</span> <span class="n">module</span><span class="o">=</span><span class="n">net_module</span><span class="p">)</span></div>
</div>


Expand All @@ -231,35 +256,6 @@ <h1>Source code for hippynn.graphs.nodes.networks</h1><div class="highlight"><pr

<span class="n">_auto_module_class</span> <span class="o">=</span> <span class="n">network_modules</span><span class="o">.</span><span class="n">hipnn</span><span class="o">.</span><span class="n">HipnnQuad</span></div>



<span class="k">def</span> <span class="nf">_make_feature_nodes</span><span class="p">(</span><span class="n">network_node</span><span class="p">):</span>
<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> This function can be used on a network to make nodes that refer to the individual feature blocks.</span>
<span class="sd"> :param network_node: the input network, which is modified in-place</span>
<span class="sd"> :return: None</span>
<span class="sd"> &quot;&quot;&quot;</span>
<span class="kn">import</span> <span class="nn">warnings</span>
<span class="n">warnings</span><span class="o">.</span><span class="n">warn</span><span class="p">(</span><span class="s2">&quot;This function is included for backwards compatibility and may be removed in a future release. &quot;</span>
<span class="s2">&quot;The preferred way to access these nodes is through `network.feature_nodes`, which is available on &quot;</span>
<span class="s2">&quot;networks created with this version of hippynn or later.&quot;</span><span class="p">)</span>

<span class="k">if</span> <span class="nb">hasattr</span><span class="p">(</span><span class="n">network_node</span><span class="p">,</span> <span class="s2">&quot;feature_nodes&quot;</span><span class="p">):</span>
<span class="k">return</span> <span class="n">network_node</span><span class="o">.</span><span class="n">feature_nodes</span>

<span class="n">net_module</span> <span class="o">=</span> <span class="n">network_node</span><span class="o">.</span><span class="n">torch_module</span>
<span class="n">n_interactions</span> <span class="o">=</span> <span class="n">net_module</span><span class="o">.</span><span class="n">ni</span>

<span class="n">feature_nodes</span> <span class="o">=</span> <span class="p">[]</span>

<span class="n">index_state</span> <span class="o">=</span> <span class="n">IdxType</span><span class="o">.</span><span class="n">Atoms</span>
<span class="n">parents</span> <span class="o">=</span> <span class="p">(</span><span class="n">network_node</span><span class="p">,)</span>
<span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">n_interactions</span> <span class="o">+</span> <span class="mi">1</span><span class="p">):</span>
<span class="n">name</span> <span class="o">=</span> <span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">network_node</span><span class="o">.</span><span class="n">name</span><span class="si">}</span><span class="s2">_features_</span><span class="si">{</span><span class="n">i</span><span class="si">}</span><span class="s2">&quot;</span>
<span class="n">fnode</span> <span class="o">=</span> <span class="n">IndexNode</span><span class="p">(</span><span class="n">name</span><span class="o">=</span><span class="n">name</span><span class="p">,</span> <span class="n">parents</span><span class="o">=</span><span class="n">parents</span><span class="p">,</span> <span class="n">index</span><span class="o">=</span><span class="n">i</span><span class="p">,</span> <span class="n">index_state</span><span class="o">=</span><span class="n">index_state</span><span class="p">)</span>
<span class="n">feature_nodes</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">fnode</span><span class="p">)</span>
<span class="n">network_node</span><span class="o">.</span><span class="n">feature_nodes</span> <span class="o">=</span> <span class="n">feature_nodes</span>

</pre></div>

</div>
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