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<h1>Source code for custodian.cp2k.validators</h1><div class="highlight"><pre>
<span></span><span class="sd">"""</span>
<span class="sd">Validators for CP2K calculations.</span>
<span class="sd">"""</span>
<span class="kn">from</span> <span class="nn">abc</span> <span class="kn">import</span> <span class="n">abstractmethod</span><span class="p">,</span> <span class="n">abstractproperty</span>
<span class="kn">from</span> <span class="nn">pymatgen.io.cp2k.outputs</span> <span class="kn">import</span> <span class="n">Cp2kOutput</span>
<span class="kn">from</span> <span class="nn">custodian.custodian</span> <span class="kn">import</span> <span class="n">Validator</span>
<span class="n">__author__</span> <span class="o">=</span> <span class="s2">"Nicholas Winner"</span>
<span class="n">__version__</span> <span class="o">=</span> <span class="s2">"1.0"</span>
<span class="n">__email__</span> <span class="o">=</span> <span class="s2">"nwinner@berkeley.edu"</span>
<span class="n">__date__</span> <span class="o">=</span> <span class="s2">"March 2022"</span>
<div class="viewcode-block" id="Cp2kValidator"><a class="viewcode-back" href="../../../custodian.cp2k.html#custodian.cp2k.validators.Cp2kValidator">[docs]</a><span class="k">class</span> <span class="nc">Cp2kValidator</span><span class="p">(</span><span class="n">Validator</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Base validator.</span>
<span class="sd"> """</span>
<div class="viewcode-block" id="Cp2kValidator.check"><a class="viewcode-back" href="../../../custodian.cp2k.html#custodian.cp2k.validators.Cp2kValidator.check">[docs]</a> <span class="nd">@abstractmethod</span>
<span class="k">def</span> <span class="nf">check</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Check whether validation failed. Here, True means</span>
<span class="sd"> validation failed.</span>
<span class="sd"> """</span></div>
<span class="nd">@abstractproperty</span>
<span class="k">def</span> <span class="nf">kill</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Kill the job with raise error.</span>
<span class="sd"> """</span>
<span class="nd">@abstractproperty</span>
<span class="k">def</span> <span class="nf">exit</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Don't raise error, but exit the job</span>
<span class="sd"> """</span>
<span class="nd">@abstractproperty</span>
<span class="k">def</span> <span class="nf">no_children</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Job should not have children</span>
<span class="sd"> """</span></div>
<div class="viewcode-block" id="Cp2kOutputValidator"><a class="viewcode-back" href="../../../custodian.cp2k.html#custodian.cp2k.validators.Cp2kOutputValidator">[docs]</a><span class="k">class</span> <span class="nc">Cp2kOutputValidator</span><span class="p">(</span><span class="n">Cp2kValidator</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Checks that a valid cp2k output file was generated</span>
<span class="sd"> """</span>
<span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">output_file</span><span class="o">=</span><span class="s2">"cp2k.out"</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Args:</span>
<span class="sd"> output_file (str): cp2k output file to analyze</span>
<span class="sd"> """</span>
<span class="bp">self</span><span class="o">.</span><span class="n">output_file</span> <span class="o">=</span> <span class="n">output_file</span>
<span class="bp">self</span><span class="o">.</span><span class="n">_check</span> <span class="o">=</span> <span class="kc">False</span>
<div class="viewcode-block" id="Cp2kOutputValidator.check"><a class="viewcode-back" href="../../../custodian.cp2k.html#custodian.cp2k.validators.Cp2kOutputValidator.check">[docs]</a> <span class="k">def</span> <span class="nf">check</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Check for valid output. Checks that the end of the</span>
<span class="sd"> program was reached, and that convergence was</span>
<span class="sd"> achieved.</span>
<span class="sd"> """</span>
<span class="k">try</span><span class="p">:</span>
<span class="n">o</span> <span class="o">=</span> <span class="n">Cp2kOutput</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">output_file</span><span class="p">)</span>
<span class="n">o</span><span class="o">.</span><span class="n">ran_successfully</span><span class="p">()</span>
<span class="n">o</span><span class="o">.</span><span class="n">convergence</span><span class="p">()</span>
<span class="k">if</span> <span class="ow">not</span> <span class="n">o</span><span class="o">.</span><span class="n">data</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">"geo_opt_converged"</span><span class="p">)</span> <span class="ow">and</span> <span class="ow">not</span> <span class="n">o</span><span class="o">.</span><span class="n">data</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">"geo_opt_not_converged"</span><span class="p">):</span>
<span class="n">geom</span> <span class="o">=</span> <span class="kc">True</span>
<span class="k">elif</span> <span class="n">o</span><span class="o">.</span><span class="n">data</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">"geo_opt_converged"</span><span class="p">)[</span><span class="o">-</span><span class="mi">1</span><span class="p">]:</span>
<span class="n">geom</span> <span class="o">=</span> <span class="kc">True</span>
<span class="k">else</span><span class="p">:</span>
<span class="n">geom</span> <span class="o">=</span> <span class="kc">False</span>
<span class="k">if</span> <span class="n">o</span><span class="o">.</span><span class="n">completed</span> <span class="ow">and</span> <span class="n">o</span><span class="o">.</span><span class="n">data</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">"scf_converged"</span><span class="p">,</span> <span class="p">[</span><span class="kc">True</span><span class="p">])[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> <span class="ow">and</span> <span class="n">geom</span><span class="p">:</span>
<span class="k">return</span> <span class="kc">False</span>
<span class="bp">self</span><span class="o">.</span><span class="n">_check</span> <span class="o">=</span> <span class="kc">True</span>
<span class="k">return</span> <span class="kc">True</span>
<span class="k">except</span> <span class="ne">Exception</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">_check</span> <span class="o">=</span> <span class="kc">True</span>
<span class="k">return</span> <span class="kc">True</span></div>
<span class="nd">@property</span>
<span class="k">def</span> <span class="nf">kill</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Kill the job with raise error.</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="kc">True</span>
<span class="nd">@property</span>
<span class="k">def</span> <span class="nf">exit</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Don't raise error, but exit the job</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="kc">True</span>
<span class="nd">@property</span>
<span class="k">def</span> <span class="nf">no_children</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Job should not have children</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="kc">True</span></div>
</pre></div>
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