message: Used the utils function in determining max number of atoms in parallel.py.
diff: @@ -9,6 +9,7 @@ import numpy as np
  import ase.io
  from describe.descriptors import CoulombMatrix
  +import describe.utils
  def create(data):
  @@ -42,13 +43,9 @@ if __name__ == '__main__':
  k, m = divmod(len(atoms_list), n_proc)
  atoms_split = (atoms_list[i * k + min(i, m):(i + 1) * k + min(i + 1, m)] for i in range(n_proc))
  - # Find out the maximum number of atoms in the data
  - elements = set()
  - n_atoms_max = 0
  - for atoms in atoms_list:
  - n_atoms = len(atoms)
  - if n_atoms > n_atoms_max:
  - n_atoms_max = n_atoms
  + # Find out the maximum number of atoms in the data. This variable is shared
  + # to all the processes in the create function
  + n_atoms_max = describe.utils.atoms_stats(atoms_list)["n_atoms_max"]
  # Initialize a pool of processes, and tell each process in the pool to
  # handle a different part of the data
  