(featurizers) Point VoronoiNN import to pymatgen.core.local_env in new pymatgen versions while keeping the old one (to be deprecated in 2027) as a fallback on ImportError

Author: amkrajewski

pysipfenn/descriptorDefinitions/KS2022.py

@@ -29,7 +29,10 @@
 from tqdm import tqdm
 import numpy as np
 from pymatgen.core import Structure, Element, PeriodicSite
-from pymatgen.analysis.local_env import VoronoiNN
+try:
+    from pymatgen.core.local_env import VoronoiNN
+except ImportError:
+    from pymatgen.analysis.local_env import VoronoiNN
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 # Certain hard-coded basic elemental properties used in the featurization (compatible with Magpie references).

pysipfenn/descriptorDefinitions/KS2022_dilute.py

@@ -28,7 +28,10 @@
 from tqdm import tqdm
 import numpy as np
 from pymatgen.core import Structure, Element, PeriodicSite
-from pymatgen.analysis.local_env import VoronoiNN
+try:
+    from pymatgen.core.local_env import VoronoiNN
+except ImportError:
+    from pymatgen.analysis.local_env import VoronoiNN
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 # Certain hard-coded basic elemental properties used in the featurization (compatible with Magpie references).

pysipfenn/descriptorDefinitions/KS2022_randomSolutions.py

@@ -31,7 +31,10 @@
 from tqdm.contrib.concurrent import process_map
 import numpy as np
 from pymatgen.core import Structure, Element, Composition, PeriodicSite
-from pymatgen.analysis.local_env import VoronoiNN
+try:
+    from pymatgen.core.local_env import VoronoiNN
+except ImportError:
+    from pymatgen.analysis.local_env import VoronoiNN
 
 # Certain hard-coded basic elemental properties used in the featurization (attribute_matrix is compatible with Magpie references,
 # and maxFeaturesInOQMD is based on the 2017 snapshot of OQMD, which was current when we started and will be retained in KS2022, but

pysipfenn/descriptorDefinitions/Ward2017.py

@@ -27,7 +27,10 @@
 from tqdm import tqdm
 import numpy as np
 from pymatgen.core import Structure, Element, PeriodicSite
-from pymatgen.analysis.local_env import VoronoiNN
+try:
+    from pymatgen.core.local_env import VoronoiNN
+except ImportError:
+    from pymatgen.analysis.local_env import VoronoiNN
 
 # Certain hard-coded basic elemental properties used in the featurization (compatible with Magpie references).
 periodic_table_size = 112