fix mendeleev related errros

Author: naik-aakash

src/lobsterpy/cli.py

@@ -7,7 +7,6 @@
 
 import argparse
 import json
-import warnings
 from math import log, sqrt
 from pathlib import Path
 
@@ -20,20 +19,7 @@
 
 from lobsterpy.cohp.analyze import Analysis
 from lobsterpy.cohp.describe import Description
-
-try:
-    from lobsterpy.featurize.core import FeaturizeIcoxxlist
-
-except ModuleNotFoundError:
-    FeaturizeIcoxxlist = None
-    warnings.warn(
-        "plot-bwdf action is not available as the "
-        "dependencies needed for the featurize module is not installed. "
-        "To enable this action reinstall the package with "
-        "`pip install lobsterpy[featurizer]` command.",
-        stacklevel=1,
-    )
-
+from lobsterpy.featurize.core import FeaturizeIcoxxlist
 from lobsterpy.featurize.utils import get_file_paths
 from lobsterpy.plotting import (
     BWDFPlotter,

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

@@ -9,6 +9,11 @@
 from typing import NamedTuple
 from warnings import warn
 
+try:
+    from mendeleev import element
+except ImportError:
+    element = None
+
 import numpy as np
 from monty.dev import requires
 from monty.os.path import zpath
@@ -131,7 +136,8 @@ def get_structure_path(lobster_path: Path) -> Path:
 
 
 @requires(
-    "mendeleev", "get_reduced_mass requires mendeleev. Reinstall package with `pip install lobsterpy[featurizer]`."
+    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:
     """
@@ -141,15 +147,13 @@ def get_reduced_mass(atom_pair: list[str]) -> float:
 
     :return: reduced mass
     """
-    from mendeleev import element
-
     atom1 = element(atom_pair[0])
     atom2 = element(atom_pair[1])
     return (atom1.atomic_weight * atom2.atomic_weight) / (atom1.atomic_weight + atom2.atomic_weight)
 
 
 @requires(
-    "mendeleev",
+    element is not None,
     "get_electronegativities requires mendeleev. Reinstall package with `pip install lobsterpy[featurizer]`.",
 )
 def get_electronegativities(atom_pair: list[str]) -> list[float]:
@@ -160,8 +164,6 @@ def get_electronegativities(atom_pair: list[str]) -> list[float]:
 
     :return: list of Allen electronegativities
     """
-    from mendeleev import element
-
     atom1 = element(atom_pair[0])
     atom2 = element(atom_pair[1])
     return [atom1.electronegativity_allen(), atom2.electronegativity_allen()]