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Update de.py for pymatgen > v2021.3.4 #1

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Update de.py for pymatgen > v2021.3.4 #1

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3 changes: 2 additions & 1 deletion aevo/de.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
Expand Down Expand Up @@ -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)

Expand Down