diff --git a/aevo/de.py b/aevo/de.py index 35f5fab..158ca72 100755 --- a/aevo/de.py +++ b/aevo/de.py @@ -16,6 +16,7 @@ import hashlib import numpy as np import pymatgen as mg +from pymatgen.core import Structure from pymatgen.io.vasp.inputs import Poscar __author__ = "Alexander Urban" @@ -673,7 +674,7 @@ def write_trial(self, trial, filename=None, directory='.', frmt='vasp'): print(" writing file: {}".format(filename)) # pymatgen specific - s = mg.Structure(lattice=self.avec, species=types, coords=coords) + s = Structure(lattice=self.avec, species=types, coords=coords) p = Poscar(structure=s) p.write_file(filename)