message: Removed pymatgen import.
diff: @@ -4,8 +4,9 @@ from scipy.integrate import tplquad
  from scipy.linalg import sqrtm
  from ase import Atoms
  from ase.visualize import view
  -from pymatgen.analysis.ewald import EwaldSummation
  -from pymatgen.core.structure import Structure
  +
  +# from pymatgen.analysis.ewald import EwaldSummation
  +# from pymatgen.core.structure import Structure
  from dscribe.descriptors import SOAP
  from tqdm import tqdm
  from joblib import Parallel, delayed
  