Commit ac7512e0 authored by Daria Tomecka's avatar Daria Tomecka
Browse files

parsing calculation mode from struct

parent e1d9f3cd
......@@ -32,7 +32,8 @@ def buildStructureMatchers():
subMatchers = [
SM(name = 'systemName',
startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),
SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS:\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS.\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"),
SM(r"(?P<x_wien2k_calc_mode>.*)"),
SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)",
repeats=True,
sections=["x_wien2k_section_equiv_atoms"],
......
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