make dscribe optional

Author: jmmshn

pymatgen/analysis/defects/finder.py

@@ -5,13 +5,19 @@
 from typing import List, Tuple
 
 import numpy as np
-from dscribe.descriptors import SOAP
 from monty.json import MSONable
 from numpy.typing import ArrayLike, NDArray
 from pymatgen.core.structure import Structure
 from pymatgen.io.ase import AseAtomsAdaptor
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
+# Optional imports
+try:
+    from dscribe.descriptors import SOAP
+except ImportError:
+    SOAP = None
+
+
 __author__ = "Jimmy Shen"
 __copyright__ = "Copyright 2022, The Materials Project"
 __maintainer__ = "Jimmy Shen @jmmshn"
@@ -34,6 +40,10 @@ def __init__(self, symprec: float = 0.01, angle_tolerance: float = 5.0):
             symprec (float): Symmetry tolerance parameter for SpacegroupAnalyzer
             angle_tolerance (float): Angle tolerance parameter for SpacegroupAnalyzer
         """
+        if SOAP is None:
+            raise ImportError(
+                "dscribe is required to use DefectSiteFinder. Install with ``pip install dscribe``."
+            )
         self.symprec = symprec
         self.angle_tolerance = angle_tolerance
 

pyproject.toml

@@ -15,7 +15,7 @@ classifiers = [
   "Topic :: Other/Nonlisted Topic",
   "Topic :: Scientific/Engineering",
 ]
-dependencies = ["pymatgen>=2022.7.19", "dscribe>=1.2.1", "scikit-image>=0.19.3"]
+dependencies = ["pymatgen>=2022.7.19", "scikit-image>=0.19.3"]
 description = "Pymatgen extension for defects analysis"
 dynamic = ["version"]
 keywords = ["high-throughput", "automated", "dft", "defects"]
@@ -25,6 +25,7 @@ readme = "README.rst"
 requires-python = '>="3.8"'
 
 [project.optional-dependencies]
+finder = ["dscribe>=1.2.1"]
 dev = ["pre-commit>=2.12.1"]
 docs = [
   "sphinx==5.0.2",