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Josef M. Gallmetzer galjos

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PhD Student Theoretical Chemistry

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")

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