Merge pull request #383 from naik-aakash/fix_cli

Fix optional dependencies related errors

Author: naik-aakash

src/lobsterpy/featurize/core.py

@@ -14,7 +14,12 @@
 
 import numpy as np
 import pandas as pd
-from mendeleev import element
+
+try:
+    from mendeleev import element
+except ImportError:
+    element = None
+from monty.dev import requires
 from numpy import ndarray
 from pymatgen.core.structure import Structure
 from pymatgen.electronic_structure.cohp import CompleteCohp
@@ -875,6 +880,10 @@ def get_summarized_coxx_df(
         return df
 
 
+@requires(
+    element is not None,
+    "FeaturizeCharges requires mendeleev. Reinstall package with `pip install lobsterpy[featurizer]`.",
+)
 class FeaturizeCharges:
     """
     Class to compute Ionicity from CHARGE.lobster data.

src/lobsterpy/featurize/utils.py

@@ -9,8 +9,13 @@
 from typing import NamedTuple
 from warnings import warn
 
+try:
+    from mendeleev import element
+except ImportError:
+    element = None
+
 import numpy as np
-from mendeleev import element
+from monty.dev import requires
 from monty.os.path import zpath
 
 POSCAR_WARNING = (
@@ -130,6 +135,10 @@ def get_structure_path(lobster_path: Path) -> Path:
     raise Exception
 
 
+@requires(
+    element is not None,
+    "get_reduced_mass requires mendeleev. Reinstall package with `pip install lobsterpy[featurizer]`.",
+)
 def get_reduced_mass(atom_pair: list[str]) -> float:
     """
     Compute reduced mass between a pair of atoms.
@@ -143,6 +152,10 @@ def get_reduced_mass(atom_pair: list[str]) -> float:
     return (atom1.atomic_weight * atom2.atomic_weight) / (atom1.atomic_weight + atom2.atomic_weight)
 
 
+@requires(
+    element is not None,
+    "get_electronegativities requires mendeleev. Reinstall package with `pip install lobsterpy[featurizer]`.",
+)
 def get_electronegativities(atom_pair: list[str]) -> list[float]:
     """
     Get Allen electronegativities for a pair of atoms.