Merge pull request #174 from dumkar/matproj

Adjusted matproj database downloader for new pymatgen Structure
atomistic-machine-learning · Sep 18, 2019 · 3fe0f12 · 3fe0f12
2 parents f6f79a8 + e9970b2
commit 3fe0f12
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/schnetpack/datasets/matproj.py b/src/schnetpack/datasets/matproj.py
@@ -98,7 +98,7 @@ def _download(self):
             )
         try:
             from pymatgen.ext.matproj import MPRester
-            from pymatgen.core import Properties
+            from pymatgen.core import Structure
             import pymatgen as pmg
         except:
             raise ImportError(
@@ -130,7 +130,7 @@ def _download(self):
 
                         for k, q in enumerate(query):
                             s = q["structure"]
-                            if type(s) is Properties:
+                            if type(s) is Structure:
                                 at = Atoms(
                                     numbers=s.atomic_numbers,
                                     positions=s.cart_coords,