BandCenter and IntersticeDistribution: init MagpieData at insta…

…nce level rather than per sample (#897)
hackingmaterials · May 26, 2023 · f622439 · f622439
1 parent a3da199
commit f622439
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/matminer/featurizers/composition/element.py b/matminer/featurizers/composition/element.py
@@ -207,6 +207,9 @@ class BandCenter(BaseFeaturizer):
         - Band center
     """
 
+    magpie_data = MagpieData()
+    deml_data = DemlData()
+
     def featurize(self, comp):
         """
         (Rough) estimation of absolution position of band center using
@@ -222,8 +225,8 @@ def featurize(self, comp):
         gmean = 1.0
         sumamt = sum(comp.get_el_amt_dict().values())
         for el, amt in comp.get_el_amt_dict().items():
-            first_ioniz = DemlData().get_elemental_property(Element(el), "first_ioniz") / 1000
-            elec_aff = MagpieData().get_elemental_property(Element(el), "ElectronAffinity")
+            first_ioniz = self.deml_data.get_elemental_property(Element(el), "first_ioniz") / 1000
+            elec_aff = self.magpie_data.get_elemental_property(Element(el), "ElectronAffinity")
             gmean *= (0.5 * (first_ioniz + elec_aff) / 96.48) ** (amt / sumamt)
         return [gmean]
 

diff --git a/matminer/featurizers/site/misc.py b/matminer/featurizers/site/misc.py
@@ -59,6 +59,7 @@ def __init__(self, cutoff=6.5, interstice_types=None, stats=None, radius_type="M
             raise ValueError("interstice_types only support sub-list of " "['dist', 'area', 'vol']")
         self.stats = ["mean", "std_dev", "minimum", "maximum"] if stats is None else stats
         self.radius_type = radius_type
+        self.data_source = MagpieData()
 
     def featurize(self, struct, idx):
         """
@@ -78,9 +79,9 @@ def featurize(self, struct, idx):
         nn_coords = np.array([nn["site"].coords for nn in n_w])
 
         # Get center atom's radius and its nearest neighbors' radii
-        center_r = MagpieData().get_elemental_properties([struct[idx].specie], self.radius_type)[0] / 100
+        center_r = self.data_source.get_elemental_properties([struct[idx].specie], self.radius_type)[0] / 100
         nn_els = [nn["site"].specie for nn in n_w]
-        nn_rs = np.array(MagpieData().get_elemental_properties(nn_els, self.radius_type)) / 100
+        nn_rs = np.array(self.data_source.get_elemental_properties(nn_els, self.radius_type)) / 100
 
         # Get indices of atoms forming the simplices of convex hull
         convex_hull_simplices = ConvexHull(nn_coords).simplices