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fix compatibility with the latest pymatgen #1126

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Jan 28, 2023
Merged

fix compatibility with the latest pymatgen #1126

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2 changes: 1 addition & 1 deletion dpgen/data/gen.py
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Original file line number Diff line number Diff line change
Expand Up @@ -362,7 +362,7 @@ def make_super_cell_poscar(jdata):
# minor bug for element symbol behind the coordinates
from_struct = Structure.from_file(from_file)
from_struct.make_supercell(super_cell)
from_struct.to("poscar", to_file)
from_struct.to(to_file, "poscar")

# make system dir (copy)
lines = open(to_file, "r").read().split("\n")
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