Update to v0.3.4

docs/_sources/changelog.rst.txt

@@ -5,6 +5,17 @@
 matminer Changelog
 ==================
 
+**v0.3.4**
+
+* add XRDPowderPattern featurizer
+* add multi-index support for featurizers (A. Dunn)
+* add BandEdge featurizer (A. Faghaninia)
+* better labels support in xy plots + debugs and cleanups (A. Faghaninia)
+* deprecate CrystalSiteFingerprint
+* remove  a few old and unused site OP functions/methods (A. Jain)
+* doc improvements (A. Faghaninia)
+* bug fixes, minor code improvements, etc. (N. Zimmermann, A. Dunn, Q. Wang, A. Faghaninia)
+
 **v0.3.3**
 
 * add StackedFeaturizer (L. Ward)

docs/_sources/featurizer_summary.rst.txt

@@ -84,8 +84,9 @@ Features based on a material's electronic density of states.
 =====================   ================================================================================================================================================================================================================================================================================================================================================================================================================
 Name                    Description
 =====================   ================================================================================================================================================================================================================================================================================================================================================================================================================
-:code:`DOSFeaturizer`   Featurizes a pymatgen density of states, CompleteDos, object. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.dos.DOSFeaturizer>`_
-:code:`DopingFermi`     This featurizers returns the fermi level (w.r.t. selected reference energy)  `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.dos.DopingFermi>`_
+:code:`DOSFeaturizer`   Significant character and contribution of the density of state from a `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.dos.DOSFeaturizer>`_
+:code:`DopingFermi`     The fermi level (w.r.t. selected reference energy) associated with a `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.dos.DopingFermi>`_
+:code:`BandEdge`        Orbital character of the band edges (CBM/VBM) based on a density of `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.dos.BandEdge>`_
 =====================   ================================================================================================================================================================================================================================================================================================================================================================================================================
 
 
@@ -122,7 +123,6 @@ Name                                            Description
 :code:`AGNIFingerprints`                        Product integral of RDF and Gaussian window function, from Botu et al. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.site.AGNIFingerprints>`_
 :code:`OPSiteFingerprint`                       Local structure order parameters computed from a site's neighbor env. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.site.OPSiteFingerprint>`_
 :code:`CrystalNNFingerprint`                    This is intended to be a successor to CrystalSiteFingerprint, currently `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.site.CrystalNNFingerprint>`_
-:code:`CrystalSiteFingerprint`                  A local order parameter fingerprint for periodic crystals. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.site.CrystalSiteFingerprint>`_
 :code:`VoronoiFingerprint`                      Voronoi tessellation-based features around target site. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.site.VoronoiFingerprint>`_
 :code:`ChemicalSRO`                             Chemical short range ordering, deviation of local site and nominal structure compositions `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.site.ChemicalSRO>`_
 :code:`GaussianSymmFunc`                        Gaussian symmetry function features suggested by Behler et al. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.site.GaussianSymmFunc>`_
@@ -153,7 +153,6 @@ Name                                           Description
 :code:`Dimensionality`                         Returns dimensionality of structure: 1 means linear chains of atoms OR `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.Dimensionality>`_
 :code:`RadialDistributionFunction`             Calculate the radial distribution function (RDF) of a crystal structure. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.RadialDistributionFunction>`_
 :code:`PartialRadialDistributionFunction`      Compute the partial radial distribution function (PRDF) of an xtal structure `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.PartialRadialDistributionFunction>`_
-:code:`RadialDistributionFunctionPeaks`        Determine the location of the highest peaks in a structure's RDF. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.RadialDistributionFunctionPeaks>`_
 :code:`ElectronicRadialDistributionFunction`   Calculate the inherent electronic radial distribution function (ReDF) `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.ElectronicRadialDistributionFunction>`_
 :code:`CoulombMatrix`                          Generate the Coulomb matrix, a representation of nuclear coulombic interaction. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.CoulombMatrix>`_
 :code:`SineCoulombMatrix`                      A variant of the Coulomb matrix developed for periodic crystals. `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.SineCoulombMatrix>`_
@@ -167,6 +166,7 @@ Name                                           Description
 :code:`MaximumPackingEfficiency`               Maximum possible packing efficiency of this structure `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.MaximumPackingEfficiency>`_
 :code:`ChemicalOrdering`                       How much the ordering of species in the structure differs from random `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.ChemicalOrdering>`_
 :code:`StructureComposition`                   Features related to the composition of a structure `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.StructureComposition>`_
+:code:`XRDPowderPattern`                       1D array representing powder diffraction of a structure as calculated by `[more] <https://hackingmaterials.github.io/matminer/matminer.featurizers.html#matminer.featurizers.structure.XRDPowderPattern>`_
 ============================================   ================================================================================================================================================================================================================================================================================================================================================================================================================
 
 

docs/_sources/matminer.featurizers.rst.txt

@@ -28,6 +28,14 @@ matminer.featurizers.composition module
     :undoc-members:
     :show-inheritance:
 
+matminer.featurizers.deprecated module
+--------------------------------------
+
+.. automodule:: matminer.featurizers.deprecated
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 matminer.featurizers.dos module
 -------------------------------
 

docs/_sources/matminer.rst.txt

@@ -8,7 +8,6 @@ Subpackages
 
     matminer.data_retrieval
     matminer.datasets
-    matminer.distance_metrics
     matminer.featurizers
     matminer.figrecipes
     matminer.utils

docs/_static/documentation_options.js

@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: '',
-    VERSION: '0.3.3',
+    VERSION: '0.3.4',
     LANGUAGE: 'None',
     COLLAPSE_INDEX: false,
     FILE_SUFFIX: '.html',

docs/changelog.html

@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>MatMiner Changlog &#8212; matminer 0.3.3 documentation</title>
+    <title>MatMiner Changlog &#8212; matminer 0.3.4 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.3 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.4 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -39,6 +39,17 @@ <h3>Navigation</h3>
 
   <div class="section" id="matminer-changelog">
 <h1>matminer Changelog<a class="headerlink" href="#matminer-changelog" title="Permalink to this headline">¶</a></h1>
+<p><strong>v0.3.4</strong></p>
+<ul class="simple">
+<li>add XRDPowderPattern featurizer</li>
+<li>add multi-index support for featurizers (A. Dunn)</li>
+<li>add BandEdge featurizer (A. Faghaninia)</li>
+<li>better labels support in xy plots + debugs and cleanups (A. Faghaninia)</li>
+<li>deprecate CrystalSiteFingerprint</li>
+<li>remove  a few old and unused site OP functions/methods (A. Jain)</li>
+<li>doc improvements (A. Faghaninia)</li>
+<li>bug fixes, minor code improvements, etc. (N. Zimmermann, A. Dunn, Q. Wang, A. Faghaninia)</li>
+</ul>
 <p><strong>v0.3.3</strong></p>
 <ul class="simple">
 <li>add StackedFeaturizer (L. Ward)</li>
@@ -287,7 +298,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.3 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.4 documentation</a> &#187;</li> 
       </ul>
     </div>
 

docs/contributors.html

@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>MatMiner Contributors &#8212; matminer 0.3.3 documentation</title>
+    <title>MatMiner Contributors &#8212; matminer 0.3.4 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.3 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.4 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -131,7 +131,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.3 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.4 documentation</a> &#187;</li> 
       </ul>
     </div>
 

docs/example_bulkmod.html

@@ -6,7 +6,7 @@
   <head>
     <meta http-equiv="X-UA-Compatible" content="IE=Edge" />
     <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
-    <title>Predicting bulk moduli with matminer &#8212; matminer 0.3.3 documentation</title>
+    <title>Predicting bulk moduli with matminer &#8212; matminer 0.3.4 documentation</title>
     <link rel="stylesheet" href="_static/nature.css" type="text/css" />
     <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
     <script type="text/javascript" src="_static/documentation_options.js"></script>
@@ -28,7 +28,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.3 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.4 documentation</a> &#187;</li> 
       </ul>
     </div>  
 
@@ -361,7 +361,7 @@ <h3>Navigation</h3>
         <li class="right" >
           <a href="py-modindex.html" title="Python Module Index"
              >modules</a> |</li>
-        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.3 documentation</a> &#187;</li> 
+        <li class="nav-item nav-item-0"><a href="index.html">matminer 0.3.4 documentation</a> &#187;</li> 
       </ul>
     </div>