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Commit ac7512e0 authored by Daria Tomecka's avatar Daria Tomecka
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parsing calculation mode from struct

parent e1d9f3cd
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parser/parser-wien2k/wien2k_parser_struct.py
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...@@ -32,7 +32,8 @@ def buildStructureMatchers(): ...@@ -32,7 +32,8 @@ def buildStructureMatchers():
subMatchers = [ subMatchers = [
SM(name = 'systemName', SM(name = 'systemName',
startReStr = r"(?P<x_wien2k_system_nameIn>.*)"), 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]+)", 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, repeats=True,
sections=["x_wien2k_section_equiv_atoms"], sections=["x_wien2k_section_equiv_atoms"],
......
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