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galjos / simple_bandstructure_path2crystal.py
Last active June 6, 2024 18:28
Creates a bandstructure path from a cif file to convert it to a d3 crystal input file. (c) @freedatensuppe
#!/usr/bin/env python3
import sys
from pymatgen.core import Structure
from pymatgen.symmetry.bandstructure import HighSymmKpath
# ingore warnings
import warnings
warnings.filterwarnings("ignore")
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galjos / bandstructure_path2crystal.py
Created November 10, 2023 13:09
Uses pymatgen to produce a CRYSTAL bandstructure input file - deriving a continuous path from a CIF file.
#!/usr/bin/env python3
import sys
from pymatgen.core import Structure
from pymatgen.symmetry.bandstructure import HighSymmKpath
import networkx as nx
# ingore warnings
import warnings